diff --git a/.devcontainer/Dockerfile b/.devcontainer/Dockerfile deleted file mode 100644 index 536e1254744..00000000000 --- a/.devcontainer/Dockerfile +++ /dev/null @@ -1 +0,0 @@ -FROM ghcr.io/deepmodeling/abacus-development-kit:gnu diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index aa809ac48a8..a1152555c2c 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -1,32 +1,5 @@ -// For format details, see https://aka.ms/devcontainer.json. For config options, see the README at: -// https://github.com/microsoft/vscode-dev-containers/tree/v0.183.0/containers/docker-existing-dockerfile +// For format details, see https://aka.ms/devcontainer.json. { - "name": "Existing Dockerfile", - - // Sets the run context to one level up instead of the .devcontainer folder. - "context": "..", - - // Update the 'dockerFile' property if you aren't using the standard 'Dockerfile' filename. - "dockerFile": "Dockerfile", - - // Set *default* container specific settings.json values on container create. - "settings": {}, - - // Add the IDs of extensions you want installed when the container is created. - "extensions": [] - - // Use 'forwardPorts' to make a list of ports inside the container available locally. - // "forwardPorts": [], - - // Uncomment the next line to run commands after the container is created - for example installing curl. - // "postCreateCommand": "apt-get update && apt-get install -y curl", - - // Uncomment when using a ptrace-based debugger like C++, Go, and Rust - // "runArgs": [ "--cap-add=SYS_PTRACE", "--security-opt", "seccomp=unconfined" ], - - // Uncomment to use the Docker CLI from inside the container. See https://aka.ms/vscode-remote/samples/docker-from-docker. - // "mounts": [ "source=/var/run/docker.sock,target=/var/run/docker.sock,type=bind" ], - - // Uncomment to connect as a non-root user if you've added one. See https://aka.ms/vscode-remote/containers/non-root. - // "remoteUser": "vscode" -} + "image":"ghcr.io/deepmodeling/abacus-development-kit:gnu", + "extensions": ["ms-vscode.cpptools-extension-pack"] +} \ No newline at end of file diff --git a/.github/workflows/container.yml b/.github/workflows/container.yml index ee49938c7b5..03c8017ac2a 100644 --- a/.github/workflows/container.yml +++ b/.github/workflows/container.yml @@ -6,27 +6,31 @@ on: - develop - reconstruction -env: - CONTAINER: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:gnu - jobs: build_container_and_push: runs-on: ubuntu-latest + strategy: + matrix: + dockerfile: ["gnu","intel","cuda"] steps: - name: Checkout uses: actions/checkout@v2 + - name: Setup Docker Buildx uses: docker/setup-buildx-action@v1 + - name: Login to GitHub Container Registry uses: docker/login-action@v1 with: registry: ghcr.io - username: ${{ secrets.OWNER }} - password: ${{ secrets.PAT }} + username: ${{ github.actor }} + password: ${{ secrets.GITHUB_TOKEN }} + - name: Build and Push Container uses: docker/build-push-action@v2 with: - tags: ${{ env.CONTAINER }} - cache-from: type=registry,ref=${{ env.CONTAINER }} + tags: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{matrix.dockerfile}} + file: Dockerfile.${{matrix.dockerfile}} + cache-from: type=registry,ref=ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{matrix.dockerfile}} cache-to: type=inline push: true diff --git a/.github/workflows/hosted_test.yml b/.github/workflows/hosted_test.yml new file mode 100644 index 00000000000..4f58cdfd240 --- /dev/null +++ b/.github/workflows/hosted_test.yml @@ -0,0 +1,23 @@ +name: Test + +on: + push: + branches: + - develop + - reconstruction + +jobs: + test: + runs-on: ubuntu-latest + strategy: + matrix: + dockerfile: ["gnu","intel","cuda"] + container: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.dockerfile }} + steps: + - name: Checkout + uses: actions/checkout@v2 + - name: Build + run: | + cmake -B build -DBUILD_TESTING=ON + cmake --build build -j4 + cmake --install build diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 716e5fbe09f..c49c0b470e1 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -48,7 +48,7 @@ jobs: cmake -B build -DBUILD_TESTING=ON cmake --build build -j16 cmake --install build - ctest --test-dir build --verbose + cmake --build build --target test ARGS="-V" stop-runner: name: Stop self-hosted EC2 runner needs: diff --git a/CMakeLists.txt b/CMakeLists.txt index 190da83f2b2..8fbd618a8b2 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -198,11 +198,11 @@ else() ) endif() -# if(CMAKE_CXX_COMPILER_ID STREQUAL "GNU") +if(CMAKE_COMPILER_IS_GNUCXX) target_link_libraries(${ABACUS_BIN_NAME} -lgfortran ) -# endif() +endif() if(ENABLE_DEEPKS) target_link_libraries(${ABACUS_BIN_NAME} diff --git a/Dockerfile.cuda b/Dockerfile.cuda new file mode 100644 index 00000000000..fdedf52e7a3 --- /dev/null +++ b/Dockerfile.cuda @@ -0,0 +1,6 @@ +FROM ghcr.io/deepmodeling/abacus-development-kit:gnu + +RUN wget https://developer.download.nvidia.com/compute/cuda/11.4.2/local_installers/cuda_11.4.2_470.57.02_linux.run --no-check-certificate --quiet \ + && sh cuda_11.4.2_470.57.02_linux.run --toolkit --silent \ + && rm cuda_11.4.2_470.57.02_linux.run +ENV PATH=/usr/local/cuda/bin:$PATH diff --git a/Dockerfile b/Dockerfile.gnu similarity index 79% rename from Dockerfile rename to Dockerfile.gnu index 19065598ced..f4e5771c76f 100644 --- a/Dockerfile +++ b/Dockerfile.gnu @@ -1,16 +1,10 @@ FROM debian:bullseye-slim -RUN apt-get update && apt-get install -y --no-install-recommends git gfortran libboost-dev libssl-dev make cmake ssh vim wget bc \ +RUN apt-get update && apt-get install -y --no-install-recommends git gfortran libssl-dev make cmake vim wget bc unzip \ && apt-get install -y --no-install-recommends mpich libmpich-dev ENV GIT_SSL_NO_VERIFY 1 -RUN cd /tmp \ - && wget https://cmake.org/files/v3.20/cmake-3.20.5.tar.gz --no-check-certificate \ - && tar xf cmake-3.20.5.tar.gz cmake-3.20.5/ && cd cmake-3.20.5 \ - && ./configure && make -j8 && make install \ - && cd /tmp && rm -rf cmake-3.20.5 - RUN cd /tmp \ && git clone https://github.com/USCiLab/cereal.git \ && cp -r cereal/include /usr/local \ @@ -30,7 +24,7 @@ RUN cd /tmp \ && git clone https://github.com/darelbeida/elpa.git -b ELPA_2016.05.004-openblas --single-branch --depth=1 \ && cd elpa && mkdir build && cd build \ && ../configure CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" \ - FCFLAGS="-O2 -mavx" \ + FCFLAGS="-O2 -mavx" \ && make -j8 && make PREFIX=/usr/local install \ && ln -s /usr/local/include/elpa-2016.05.004/elpa /usr/local/include/ \ && cd /tmp && rm -rf elpa @@ -43,12 +37,8 @@ RUN cd /tmp \ && make -j8 && make PREFIX=/usr/local install \ && cd /tmp && rm -rf fftw-3.3.9 && rm fftw-3.3.9.tar.gz -ENV LD_LIBRARY_PATH /usr/local/lib - -RUN apt-get install -y unzip - RUN cd /tmp \ - && wget https://download.pytorch.org/libtorch/cpu/libtorch-shared-with-deps-1.9.0%2Bcpu.zip --no-check-certificate \ + && wget https://download.pytorch.org/libtorch/cpu/libtorch-shared-with-deps-1.9.0%2Bcpu.zip --no-check-certificate --quiet \ && unzip libtorch-shared-with-deps-1.9.0+cpu.zip \ && cp -r libtorch/include /usr/local \ && cp -r libtorch/lib /usr/local \ @@ -56,8 +46,8 @@ RUN cd /tmp \ && rm -rf libtorch RUN cd /tmp \ - && wget https://gitlab.com/libxc/libxc/-/archive/5.1.5/libxc-5.1.5.tar.gz --no-check-certificate \ - && tar xvzf libxc-5.1.5.tar.gz \ + && wget https://gitlab.com/libxc/libxc/-/archive/5.1.5/libxc-5.1.5.tar.gz --no-check-certificate --quiet \ + && tar xzf libxc-5.1.5.tar.gz \ && cd libxc-5.1.5 \ && mkdir build \ && cmake -B build -DBUILD_TESTING=OFF \ diff --git a/Dockerfile.intel b/Dockerfile.intel new file mode 100644 index 00000000000..1d6d23516f8 --- /dev/null +++ b/Dockerfile.intel @@ -0,0 +1,49 @@ +FROM debian:bullseye-slim + +RUN apt-get update && apt-get install -y bc cmake git gnupg gcc g++ sudo wget vim unzip + +# Following steps by https://software.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers/apt.html . +RUN cd /tmp && \ + wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB && \ + apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB && \ + rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB && \ + echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list + +# To save disk space, only install the required components, but not the whole intel-hpckit. +RUN apt-get update --allow-unauthenticated \ + && apt-get install -y \ + intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic \ + intel-oneapi-compiler-fortran \ + intel-oneapi-mkl-devel \ + intel-oneapi-mpi-devel + +# These environment variables are the most essential part generated by `source /opt/intel/oneapi/setvars.sh`. +# It is recommended to do it again if this docker image is used for development. +ENV I_MPI_ROOT=/opt/intel/oneapi/mpi/latest \ + LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest//libfabric/lib:/opt/intel/oneapi/mpi/latest//lib/release:/opt/intel/oneapi/mpi/latest//lib:/opt/intel/oneapi/mkl/latest/lib/intel64:/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64_lin:/opt/intel/oneapi/compiler/latest/linux/lib \ + LD_LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest//libfabric/lib:/opt/intel/oneapi/mpi/latest//lib/release:/opt/intel/oneapi/mpi/latest//lib:/opt/intel/oneapi/mkl/latest/lib/intel64:/opt/intel/oneapi/debugger/10.1.2/gdb/intel64/lib:/opt/intel/oneapi/debugger/10.1.2/libipt/intel64/lib:/opt/intel/oneapi/debugger/10.1.2/dep/lib:/opt/intel/oneapi/compiler/latest/linux/lib:/opt/intel/oneapi/compiler/latest/linux/lib/x64:/opt/intel/oneapi/compiler/latest/linux/lib/emu:/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64_lin \ + PATH=/opt/intel/oneapi/mpi/latest//libfabric/bin:/opt/intel/oneapi/mpi/latest//bin:/opt/intel/oneapi/mkl/latest/bin/intel64:/opt/intel/oneapi/dev-utilities/latest/bin:/opt/intel/oneapi/debugger/10.1.2/gdb/intel64/bin:/opt/intel/oneapi/compiler/latest/linux/bin/intel64:/opt/intel/oneapi/compiler/latest/linux/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin \ + MKLROOT=/opt/intel/oneapi/mkl/latest \ + I_MPI_ROOT=/opt/intel/oneapi/mpi/latest + +# Using the Intel Compilers with mpi wrapper. +# Further test on oneAPI Compilers needed: icx, icpx, ifx +ENV CC=/opt/intel/oneapi/mpi/latest/bin/mpiicc \ + CXX=/opt/intel/oneapi/mpi/latest/bin/mpiicpc \ + FC=/opt/intel/oneapi/mpi/latest/bin/mpiifort + +SHELL ["/bin/bash", "-c"] +RUN source /opt/intel/oneapi/setvars.sh \ + && cd /tmp \ + && git clone https://github.com/darelbeida/elpa.git -b ELPA_2016.05.004-openblas --single-branch --depth=1 \ + && cd elpa && mkdir build && cd build \ + && ../configure FCFLAGS="-mkl=cluster" \ + && make -j8 \ + && make PREFIX=/usr/local install \ + && ln -s /usr/local/include/elpa-2016.05.004/elpa /usr/local/include/ \ + && cd /tmp && rm -rf elpa + +RUN cd /tmp \ + && git clone https://github.com/USCiLab/cereal.git \ + && cp -r cereal/include /usr/local \ + && rm -rf cereal diff --git a/doc/input-main.md b/doc/input-main.md index dbe519c9166..a875a530e73 100644 --- a/doc/input-main.md +++ b/doc/input-main.md @@ -47,8 +47,6 @@ - [DFT+U correction](#DFT_U-correction) - -[Start magnetization](#Start-magnetization) - - [VdW correction](#vdw-correction) [vdw_method](#vdw-method) | [vdw_s6](#vdw-s6) | [vdw_s8](#vdw-s8) | [vdw_a1](#vdw-a1) | [vdw_a2](#vdw-a2) | [vdw_d](#vdw-d) | [vdw_abc](#vdw-abc) | [vdw_C6_file](#vdw-C6-file) | [vdw_C6_unit](#vdw-C6-unit) | [vdw_R0_file](#vdw-R0-file) | [vdw_R0_unit](#vdw-R0-unit) | [vdw_model](#vdw-model) | [vdw_radius](#vdw-radius) | [vdw_radius_unit](#vdw-radius-unit) | [vdw_cn_radius](#vdw-cn-radius) | [vdw_cn_radius_unit](#vdw-cn-radius-unit) | [vdw_period](#vdw-period) @@ -1210,13 +1208,6 @@ This part of variables are used to control DFT+U correlated parameters [back to top](#input-file) -### Start magnetization -- magmom - - *Type*: Real - - *Description*: This set the start magnetization for each atom. The input magmom should be seperated by space and in the same order of STRU file. Different atoms with same magetic moment could be abbreviated as n\*magmom(NOTICE:No space before and after '\*').If one set the start magnetization here, they MUST NOT be specified again in STRU file(In STRU file, one could only set magnetic moment for each type of atom, but here setting different magnetic moment for the same kind of atom is allowed). - - *Default*: 0.0 - [back to top](#input-file) - ### VdW correction This part of variables are used to control vdW-corrected related parameters. diff --git a/doc/input-stru.md b/doc/input-stru.md index 8ebf04a4e18..68cac3c2f94 100644 --- a/doc/input-stru.md +++ b/doc/input-stru.md @@ -55,11 +55,13 @@ Direct //Cartesian or Direct coordinate. Si // Element type 0.0 // magnetism 2 // number of atoms -0.00 0.00 0.00 0 0 0 +0.00 0.00 0.00 0 0 0//the position of atoms and other parameter specify by key word 0.25 0.25 0.25 1 1 1 ``` The LATTICE_VECTORS section is removed. + + [back to top](#stru-file) @@ -194,8 +196,24 @@ information that comes below. This section specifies the positions and other information of individual atoms. The first line signifies whether atom positions are given in `Cartesian` or `Direct` coordinates. - The following three lines tells the elemental type (`Si`), the initial magnetic moment (`0.0`), and the number of atoms for this particular element (`2`) repsectively. + The following three lines tells the elemental type (`Si`), the initial magnetic moment (`0.0`), and the number of atoms for this particular element (`2`) repsectively. Notice this magnetic moment will be a default value for every atom of this type but will be overrided if one define it for each atom by keyword(see below). - The last two lines in this example are the coordinates of atomic positions. There are six numbers in each line: the first three specifies the atomic positions and the last three control how the atom move in geometry relaxation calculations. The numbers `0 0 0` following the coordinates of the first atom means this atom are *not allowed* to move in all three directions, and the numbers `1 1 1` following the coordinates of the second atom means this atom *can* move in all three directions. + The last two lines in this example are the coordinates of atomic positions. There are three numbers in each line, which specifies the atomic positions, following by other parameters marked by keywords. + + Several other parameters could be defined after the atom position using key word : + - `m` or NO key word: three numbers, which take value in 0 or 1, control how the atom move in geometry relaxation calculations. The numbers `0 0 0` following the coordinates of the first atom means this atom are *not allowed* to move in all three directions, and the numbers `1 1 1` following the coordinates of the second atom means this atom *can* move in all three directions. + - `v` or `vel` or `velocity`: set the three components of initial velocity of atoms in geometry relaxation calculations. + - `mag` or `magmom` : set the start magnetization for each atom. In colinear case only one number should be given. In non-colinear case one have two choice:either set one number for the norm of magnetization here and specify two polar angle later, or set three number for the xyz commponent of magnetization here. + - `angle1`: in non-colinear case, specify the angle between c-axis and real spin, in angle measure instead of radian measure + - `angle2`: in non-colinear case, specify angle between a-axis and real spin in projection in ab-plane , in angle measure instead of radian measure + + e.g.: + ``` + Fe + 1 + 2 + 0.0 0.0 0.0 0 0 0 angle1 90 angle2 0 + 0.5 0.5 0.5 0 0 0 angle1 90 angle2 180 + ``` [back to top](#stru-file) \ No newline at end of file diff --git a/source/Makefile.Objects b/source/Makefile.Objects index f697f4126b6..cc35eb73e4d 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -310,6 +310,7 @@ symmetry_rho.o \ symm_other.o \ eximport.o \ mulliken_charge.o\ +setup_nonlocal.o\ OBJS_PDIAG=pdgseps.o \ pzgseps.o \ diff --git a/source/input.cpp b/source/input.cpp index 9e1028ae45d..b61c20383ce 100644 --- a/source/input.cpp +++ b/source/input.cpp @@ -510,7 +510,6 @@ bool Input::Read(const std::string &fn) } ifs.rdstate(); - input_mag=false; while (ifs.good()) { ifs >> word1; @@ -1712,7 +1711,7 @@ bool Input::Read(const std::string &fn) { read_value(ifs, soc_lambda); } - else if (strcmp("angle1", word) == 0) +/* else if (strcmp("angle1", word) == 0) { angle1.resize(ntype); for(auto &i:angle1) @@ -1723,7 +1722,7 @@ bool Input::Read(const std::string &fn) angle2.resize(ntype); for (auto &i : angle2) read_value(ifs, i); - } + }*/ //else if (strcmp("epsilon0_choice", word) == 0) //{ // read_value(ifs, epsilon0_choice); @@ -1742,6 +1741,7 @@ bool Input::Read(const std::string &fn) } //--------------- //start magnetic +/* #ifndef __CMD else if (strcmp("magmom", word) == 0) { @@ -1810,11 +1810,10 @@ bool Input::Read(const std::string &fn) atom_mag[i]=mags[n_m]; cout<<"atom_mag"< int mulliken;//qifeng add 2019-9-10 - bool input_mag; double* atom_mag; int n_mag_at; //added by zhengdy-soc diff --git a/source/input_conv.cpp b/source/input_conv.cpp index 5b9c206e15b..08ce58e72ff 100644 --- a/source/input_conv.cpp +++ b/source/input_conv.cpp @@ -42,6 +42,7 @@ void Input_Conv::Convert(void) GlobalC::ucell.ntype = INPUT.ntype; GlobalC::ucell.lmaxmax = INPUT.lmaxmax; GlobalC::ucell.set_vel = INPUT.set_vel; + GlobalV::out_descriptor = INPUT.out_descriptor; GlobalV::NBANDS = INPUT.nbands; GlobalC::wf.seed = INPUT.seed; @@ -319,11 +320,11 @@ void Input_Conv::Convert(void) GlobalC::dftu.J = INPUT.hund_j; //Hund exchange parameter J(ev) } } + /* #ifndef __CMD - GlobalC::ucell.input_mag=INPUT.input_mag; GlobalC::ucell.n_mag_at=INPUT.n_mag_at; GlobalC::ucell.atom_mag=INPUT.atom_mag; -#endif +#endif*/ //-------------------------------------------- // added by zhengdy-soc //-------------------------------------------- @@ -347,6 +348,7 @@ void Input_Conv::Convert(void) GlobalV::DOMAG_Z = true; } GlobalV::LSPINORB = INPUT.lspinorb; + GlobalV::soc_lambda = INPUT.soc_lambda; delete[] GlobalC::ucell.magnet.m_loc_; delete[] GlobalC::ucell.magnet.angle1_; diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp index e8e731c42b5..43b1e48da4c 100644 --- a/source/module_base/global_variable.cpp +++ b/source/module_base/global_variable.cpp @@ -177,6 +177,9 @@ bool DOMAG = false; bool DOMAG_Z = false; int NPOL = 1; int PRENSPIN = 1; +double soc_lambda = 1.0; bool FINAL_SCF = false; //LiuXh add 20180619 + +bool out_descriptor = false; //zhengdy add 20210910 } diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h index ca02d06f0ea..29f621eb149 100644 --- a/source/module_base/global_variable.h +++ b/source/module_base/global_variable.h @@ -63,6 +63,7 @@ extern bool DOMAG; //1 : calculate the magnetism with x, y, z component extern bool DOMAG_Z; //1 : constrain the magnetism to z axis extern int NPOL; //1 : no soc; 2 : has soc extern int PRENSPIN; //NSPIN used before, for restart with soc +extern double soc_lambda; //soc modulator factor, from 0 to 1 extern int DIAGO_PROC; // 12.1 number of processors used to diag. @@ -196,5 +197,7 @@ extern int test_deconstructor; extern bool FINAL_SCF; //LiuXh add 20180619 +extern bool out_descriptor; //zhengdy add 20210910 + } #endif diff --git a/source/module_cell/CMakeLists.txt b/source/module_cell/CMakeLists.txt index cf755e463f7..70ccbfe3a0f 100644 --- a/source/module_cell/CMakeLists.txt +++ b/source/module_cell/CMakeLists.txt @@ -13,4 +13,5 @@ add_library( unitcell_pseudo.cpp read_atoms.cpp read_cell_pseudopots.cpp + setup_nonlocal.cpp ) diff --git a/source/module_cell/Makefile.Objects b/source/module_cell/Makefile.Objects index a7aa9a501bf..86a5c9a2734 100644 --- a/source/module_cell/Makefile.Objects +++ b/source/module_cell/Makefile.Objects @@ -39,3 +39,4 @@ unitcell.o\ unitcell_pseudo.o\ read_atoms.o\ read_cell_pseudopots.o\ +setup_nonlocal.o\ diff --git a/source/module_cell/atom_spec.cpp b/source/module_cell/atom_spec.cpp index 45f6a57c0ec..b44960309a0 100644 --- a/source/module_cell/atom_spec.cpp +++ b/source/module_cell/atom_spec.cpp @@ -134,10 +134,15 @@ void Atom::bcast_atom(void) assert(na!=0); delete[] tau; delete[] taud; + delete[] vel; delete[] mag; tau = new ModuleBase::Vector3[na]; taud = new ModuleBase::Vector3[na]; + vel = new ModuleBase::Vector3[na]; mag = new double[na]; + angle1 = new double[na]; + angle2 = new double[na]; + m_loc_ = new ModuleBase::Vector3[na]; } for (int i=0;i *vel;// velocities of each atom in this type. double* mag; - double angle1;//spin angle, added by zhengdy-soc - double angle2; + double* angle1;//spin angle, added by zhengdy-soc + double* angle2; + ModuleBase::Vector3 *m_loc_; + void print_Atom(std::ofstream &ofs, output &outp); #ifdef __MPI diff --git a/source/module_cell/main.cpp b/source/module_cell/main.cpp index c90a19e8de1..52c43db69cb 100644 --- a/source/module_cell/main.cpp +++ b/source/module_cell/main.cpp @@ -38,7 +38,7 @@ void calculate() /* time_t time_start = std::time(NULL); -// ModuleBase::timer::start(); +// timer::start(); //---------------------------------------------------------- // main program for doing electronic structure calculations diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp index 7601fa5797f..b1f1b85ac89 100644 --- a/source/module_cell/read_atoms.cpp +++ b/source/module_cell/read_atoms.cpp @@ -8,10 +8,16 @@ #endif #include // Peize Lin fix bug about strcmp 2016-08-02 -void UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running) +#ifdef __LCAO +int UnitCell_pseudo::read_atom_species(LCAO_Orbitals &orb, std::ifstream &ifa, std::ofstream &ofs_running) +#else +int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running) +#endif { ModuleBase::TITLE("UnitCell_pseudo","read_atom_species"); + int error = 0;//0 for correct, >0 for warning and quit + delete[] atom_label; delete[] atom_mass; delete[] pseudo_fn; @@ -53,7 +59,7 @@ void UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_r { if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "NUMERICAL_ORBITAL") ) { - GlobalC::ORB.read_in_flag = true; + orb.read_in_flag = true; for(int i=0; i> GlobalC::ORB.descriptor_file; + if(GlobalV::out_descriptor) + { + if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) { + ifa >> orb.descriptor_file; + } + } + else{ + orb.descriptor_file = orb.orbital_file[0]; } } // Peize Lin add 2016-09-23 +#ifndef __CELL if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type || Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ) @@ -108,6 +121,7 @@ void UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_r } } } +#endif #endif //========================== // read in lattice constant @@ -332,13 +346,17 @@ void UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_r a3.x = latvec.e31; a3.y = latvec.e32; a3.z = latvec.e33; - return; + return 0; } // Read atomic positions // return 1: no problem. // return 0: some problems. +#ifdef __LCAO +bool UnitCell_pseudo::read_atom_positions(LCAO_Orbitals &orb, std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning) +#else bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning) +#endif { ModuleBase::TITLE("UnitCell_pseudo","read_atom_positions"); @@ -397,19 +415,17 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o if(!found) { ofs_warning << " Label read from ATOMIC_POSITIONS is " << this->atoms[it].label << std::endl; - ofs_warning << " Lable from ATOMIC_SPECIES is " << this->atom_label[it] << std::endl; + ofs_warning << " Label from ATOMIC_SPECIES is " << this->atom_label[it] << std::endl; return 0; } ModuleBase::GlobalFunc::OUT(ofs_running, "atom label",atoms[it].label); #ifndef __CMD - if(!input_mag) - { + ModuleBase::GlobalFunc::READ_VALUE(ifpos, magnet.start_magnetization[it] ); - } - #ifndef __SYMMETRY +/* if(GlobalV::NSPIN==4)//added by zhengdy-soc { if(GlobalV::NONCOLIN) @@ -443,7 +459,7 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o { ModuleBase::GlobalFunc::OUT(ofs_running, "start magnetization","FALSE"); } - +*/ //=========================================== // (2) read in numerical orbital information // int atoms[it].nwl @@ -452,13 +468,13 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o #ifdef __LCAO if (GlobalV::BASIS_TYPE == "lcao" || GlobalV::BASIS_TYPE == "lcao_in_pw") { - std::ifstream ifs(GlobalC::ORB.orbital_file[it].c_str(), ios::in); // pengfei 2014-10-13 + std::ifstream ifs(orb.orbital_file[it].c_str(), ios::in); // pengfei 2014-10-13 // mohan add return 2021-04-26 if (!ifs) { std::cout << " Element index " << it+1 << std::endl; - std::cout << " orbital file: " << GlobalC::ORB.orbital_file[it] << std::endl; + std::cout << " orbital file: " << orb.orbital_file[it] << std::endl; ModuleBase::WARNING("read_atom_positions","ABACUS Cannot find the ORBITAL file (basis sets)"); return 0; // means something wrong } @@ -588,6 +604,9 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o atoms[it].vel = new ModuleBase::Vector3[na]; atoms[it].mbl = new ModuleBase::Vector3[na]; atoms[it].mag = new double[na]; + atoms[it].angle1 = new double[na]; + atoms[it].angle2 = new double[na]; + atoms[it].m_loc_ = new ModuleBase::Vector3[na]; atoms[it].mass = this->atom_mass[it]; //mohan add 2011-11-07 ModuleBase::GlobalFunc::ZEROS(atoms[it].mag,na); for (int ia = 0;ia < na; ia++) @@ -598,46 +617,139 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o mv.y = true ; mv.z = true ; atoms[it].vel[ia].set(0,0,0); +#ifndef __CMD + atoms[it].mag[ia]=magnet.start_magnetization[it]; +#endif + atoms[it].angle1[ia]=0; + atoms[it].angle2[ia]=0; + atoms[it].m_loc_[ia].set(0,0,0); + string tmpid; tmpid = ifpos.get(); + bool input_vec_mag=false; + bool input_angle_mag=false; while ( (tmpid != "\n") && (ifpos.eof()==false) && (tmpid !="#") ) { tmpid = ifpos.get() ; // old method of reading frozen ions - int tmp = (int)tmpid[0]; + char tmp = (char)tmpid[0]; if ( tmp >= 48 && tmp <= 57 ) { mv.x = std::stoi(tmpid); ifpos >> mv.y >> mv.z ; } // new method of reading frozen ions and velocities + if ( tmp >= 'a' && tmp <='z') + { + ifpos.putback(tmp); + ifpos >> tmpid; + } if ( tmpid == "m" ) { ifpos >> mv.x >> mv.y >> mv.z ; } - else if ( tmpid == "v" ) + else if ( tmpid == "v" ||tmpid == "vel" || tmpid == "velocity" ) { ifpos >> atoms[it].vel[ia].x >> atoms[it].vel[ia].y >> atoms[it].vel[ia].z; } + else if ( tmpid == "mag" || tmpid == "magmom") + { + double tmpamg=0; + ifpos >> tmpamg; + tmp=ifpos.get(); + while (tmp==' ') + { + tmp=ifpos.get(); + } + + cout<<"tmp"<= 48 && tmp <= 57) or tmp=='-') + { + ifpos.putback(tmp); + ifpos >> atoms[it].m_loc_[ia].y>>atoms[it].m_loc_[ia].z; + atoms[it].m_loc_[ia].x=tmpamg; + atoms[it].mag[ia]=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)+pow(atoms[it].m_loc_[ia].z,2)); + input_vec_mag=true; + + } + else + { + ifpos.putback(tmp); + atoms[it].mag[ia]=tmpamg; + } + + // atoms[it].mag[ia]; + } + else if ( tmpid == "angle1") + { + ifpos >> atoms[it].angle1[ia]; + atoms[it].angle1[ia]=atoms[it].angle1[ia]/180 *ModuleBase::PI; + input_angle_mag=true; + } + else if ( tmpid == "angle2") + { + ifpos >> atoms[it].angle2[ia]; + atoms[it].angle2[ia]=atoms[it].angle2[ia]/180 *ModuleBase::PI; + input_angle_mag=true; + } + } while ( (tmpid != "\n") && (ifpos.eof()==false) ) { tmpid = ifpos.get(); } string mags; - atoms[it].mag[ia] = 0.0; -// define mag for each atom instead of each type of atom -#ifndef __CMD - if(input_mag) + //cout<<"mag"< n_mag_at) + if(GlobalV::NONCOLIN) + { + if(input_angle_mag) + { + atoms[it].m_loc_[ia].x = atoms[it].mag[ia] * + sin(atoms[it].angle1[ia]) * cos(atoms[it].angle2[ia]); + atoms[it].m_loc_[ia].y = atoms[it].mag[ia] * + sin(atoms[it].angle1[ia]) * sin(atoms[it].angle2[ia]); + atoms[it].m_loc_[ia].z = atoms[it].mag[ia] * + cos(atoms[it].angle1[ia]); + } + else if (input_vec_mag) + { + double mxy=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)); + atoms[it].angle1[ia]=atan2(mxy,atoms[it].m_loc_[ia].z); + if(mxy>1e-8) + atoms[it].angle2[ia]=atan2(atoms[it].m_loc_[ia].y,atoms[it].m_loc_[ia].x); + //cout<<"it"<n_mag_at != this->nat) - { - ModuleBase::WARNING_QUIT("read_atoms","Number of defined magnetic moment not equal to number of atoms"); - } - } -#endif + //check if any atom can move in MD if(!this->if_atoms_can_move() && GlobalV::CALCULATION=="md") { @@ -820,7 +924,11 @@ bool UnitCell_pseudo::check_tau(void)const return 1; } +#ifdef __LCAO +void UnitCell_pseudo::print_stru_file(const LCAO_Orbitals &orb, const std::string &fn, const int &type)const +#else void UnitCell_pseudo::print_stru_file(const std::string &fn, const int &type)const +#endif { ModuleBase::TITLE("UnitCell_pseudo","print_stru_file"); @@ -847,9 +955,9 @@ void UnitCell_pseudo::print_stru_file(const std::string &fn, const int &type)con // Turn off the read in NONLOCAL file // function since 2013-08-02 by mohan //----------------------------------- -// ofs << GlobalC::ORB.orbital_file[it] << " " << GlobalC::ORB.nonlocal_file[it] << " #local_orbital; non-local projector" << std::endl; +// ofs << orb.orbital_file[it] << " " << orb.nonlocal_file[it] << " #local_orbital; non-local projector" << std::endl; //modified by zhengdy 2015-07-24 - ofs << GlobalC::ORB.orbital_file[it] << std::endl; + ofs << orb.orbital_file[it] << std::endl; } } #endif @@ -872,11 +980,13 @@ void UnitCell_pseudo::print_stru_file(const std::string &fn, const int &type)con { ofs << std::endl; ofs << atoms[it].label << " #label" << std::endl; + #ifndef __CMD ofs << magnet.start_magnetization[it] << " #magnetism" << std::endl; #else ofs << "0" << " #magnetism" << std::endl; #endif + //2015-05-07, modify //ofs << atoms[it].nwl << " #max angular momentum" << std::endl; //xiaohui modify 2015-03-15 @@ -965,7 +1075,7 @@ void UnitCell_pseudo::print_tau(void)const << std::setw(20) << atoms[it].tau[ia].y << std::setw(20) << atoms[it].tau[ia].z #ifndef __CMD - << std::setw(20) << magnet.start_magnetization[it] + << std::setw(20) << atoms[it].mag[ia] #else << std::setw(20) << 0 #endif @@ -1013,7 +1123,7 @@ void UnitCell_pseudo::print_tau(void)const << std::setw(20) << atoms[it].taud[ia].y << std::setw(20) << atoms[it].taud[ia].z #ifndef __CMD - << std::setw(20) << magnet.start_magnetization[it] + << std::setw(20) << atoms[it].mag[ia] #else << std::setw(20) << 0 #endif diff --git a/source/module_cell/read_cell_pseudopots.cpp b/source/module_cell/read_cell_pseudopots.cpp index 58625cebede..aab76387c6d 100644 --- a/source/module_cell/read_cell_pseudopots.cpp +++ b/source/module_cell/read_cell_pseudopots.cpp @@ -13,7 +13,7 @@ //========================================================== // Read pseudopotential according to the dir //========================================================== -void UnitCell_pseudo::read_cell_pseudopots(const std::string &pp_dir) +void UnitCell_pseudo::read_cell_pseudopots(const std::string &pp_dir, std::ofstream &log) { ModuleBase::TITLE("UnitCell_pseudo","read_cell_pseudopots"); // setup reading log for pseudopot_upf @@ -42,7 +42,7 @@ void UnitCell_pseudo::read_cell_pseudopots(const std::string &pp_dir) upf.set_empty_element(); } //average pseudopotential if needed - error_ap = upf.average_p(INPUT.soc_lambda); //added by zhengdy 2020-10-20 + error_ap = upf.average_p(GlobalV::soc_lambda); //added by zhengdy 2020-10-20 } } @@ -82,23 +82,23 @@ void UnitCell_pseudo::read_cell_pseudopots(const std::string &pp_dir) // upf.print_pseudo_upf( ofs ); atoms[i].set_pseudo_nc( upf ); - GlobalV::ofs_running << "\n Read in pseudopotential file is " << pseudo_fn[i] << std::endl; - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"pseudopotential type",atoms[i].pp_type); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"functional Ex", atoms[i].dft[0]); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"functional Ec", atoms[i].dft[1]); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"functional GCEx", atoms[i].dft[2]); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"functional GCEc", atoms[i].dft[3]); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nonlocal core correction", atoms[i].nlcc); -// ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"spin orbital",atoms[i].has_so); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"valence electrons", atoms[i].zv); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"lmax", atoms[i].lmax); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of zeta", atoms[i].nchi); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of projectors", atoms[i].nbeta); + log << "\n Read in pseudopotential file is " << pseudo_fn[i] << std::endl; + ModuleBase::GlobalFunc::OUT(log,"pseudopotential type",atoms[i].pp_type); + ModuleBase::GlobalFunc::OUT(log,"functional Ex", atoms[i].dft[0]); + ModuleBase::GlobalFunc::OUT(log,"functional Ec", atoms[i].dft[1]); + ModuleBase::GlobalFunc::OUT(log,"functional GCEx", atoms[i].dft[2]); + ModuleBase::GlobalFunc::OUT(log,"functional GCEc", atoms[i].dft[3]); + ModuleBase::GlobalFunc::OUT(log,"nonlocal core correction", atoms[i].nlcc); +// ModuleBase::GlobalFunc::OUT(log,"spin orbital",atoms[i].has_so); + ModuleBase::GlobalFunc::OUT(log,"valence electrons", atoms[i].zv); + ModuleBase::GlobalFunc::OUT(log,"lmax", atoms[i].lmax); + ModuleBase::GlobalFunc::OUT(log,"number of zeta", atoms[i].nchi); + ModuleBase::GlobalFunc::OUT(log,"number of projectors", atoms[i].nbeta); for(int ib=0; ibBeta = new Numerical_Nonlocal[1]; + this->nproj = new int[1]; + this->nprojmax = 0; +} +InfoNonlocal::~InfoNonlocal() +{ + delete[] Beta; + delete[] nproj; +} + +void InfoNonlocal::Set_NonLocal( + const int &it, + Atom* atom, + int &n_projectors, + const int& kmesh, + const double& dk, + const double& dr_uniform) +{ + ModuleBase::TITLE("InfoNonlocal","Set_NonLocal"); + + // set a pointer + //Atom* atom = &GlobalC::ucell.atoms[it]; + + // get the number of non-local projectors + n_projectors = atom->nbeta; + + const int nh = atom->nh;//zhengdy-soc + + // set the nonlocal projector objects + Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors]; + + ModuleBase::ComplexMatrix coefficient_D_nc_in(nh*2, nh*2);//zhengdy-soc + + if(!atom->has_so) + { + for(int p1 = 0; p1lll[p1]; + + // only keep the nonzero part. + int cut_mesh = atom->mesh; + for(int ir=atom->mesh-1; ir>=0; --ir) + { + if( abs( atom->betar(p1,ir) ) > 1.0e-10 ) + { + cut_mesh = ir; + break; + } + } + if(cut_mesh %2 == 0) ++cut_mesh; + +// std::cout << " cut_mesh=" << cut_mesh << std::endl; + double* beta_r = new double[cut_mesh]; + ModuleBase::GlobalFunc::ZEROS(beta_r, cut_mesh); + for(int ir=0; irbetar(p1,ir); + } + + tmpBeta_lm[p1].set_NL_proj( + atom->label, + it, //type + lnow, // angular momentum L + cut_mesh, // number of radial mesh + atom->rab, + atom->r, // radial mesh value (a.u.) + beta_r, + kmesh, + dk, + dr_uniform); // delta k mesh in reciprocal space + + tmpBeta_lm[p1].plot(GlobalV::MY_RANK); + + delete[] beta_r; + + } + + // mohan comment out 2021-04-26 + //ModuleBase::WARNING("InfoNonlocal::Set_NonLocal","bug in line "+TO_STRING(__LINE__)+", matrix ic>=nc"); + + + // Peize Lin add 2019-01-23 + this->Beta[it].set_type_info( + it, + atom->label, + atom->pp_type, + atom->lmax, + n_projectors, + tmpBeta_lm);//LiuXh 2016-01-14, 2016-07-19 + + // mohan add 2021-05-07 + atom->set_d_so(coefficient_D_nc_in,n_projectors,0,0); + } + else//added by zhengdy-soc + { + int lmaxkb = - 1; + for (int ibeta = 0; ibeta < atom->nbeta; ibeta++) + { + lmaxkb = max( lmaxkb, atom->lll[ibeta]); + } + Soc soc; + soc.rot_ylm(lmaxkb); + soc.fcoef.create(1, atom->nh, atom->nh); + + int ip1=0; + for(int p1 = 0; p1lll[p1]; + + const int l1 = atom->lll[p1]; + const double j1 = atom->jjj[p1]; + for(int m1=0; m1<2*l1+1; m1++) + { + int ip2=0; + for(int p2 = 0; p2lll[p2]; + const double j2 = atom->jjj[p2]; + for(int m2 = 0;m2<2*l2+1;m2++) + { + if(l1==l2 && fabs(j1-j2)<1e-7) + { + for(int is1=0;is1<2;is1++) + { + for(int is2=0;is2<2;is2++) + { + soc.set_fcoef(l1, l2, + is1, is2, + m1, m2, + j1, j2, + 0, ip1, ip2); + coefficient_D_nc_in(ip1 + nh*is1, ip2 + nh*is2) = atom->dion(p1,p2) + * soc.fcoef(0, is1, is2, ip1, ip2); + if(p1 != p2) + { + soc.fcoef(0, is1, is2, ip1, ip2) = std::complex(0.0,0.0); + } + }// end is2 + }// end is1 + }// end l1==l2 + ip2++; + }// end m2 + }// end p2 + assert(ip2==nh); + ip1++; + }// end m1 + + // only keep the nonzero part. + int cut_mesh = atom->mesh; + for(int ir=atom->mesh-1; ir>=0; --ir) + { + if( abs( atom->betar(p1,ir) ) > 1.0e-10 ) + { + cut_mesh = ir; + break; + } + } + if(cut_mesh %2 == 0) + { + ++cut_mesh; + } + + double* beta_r = new double[cut_mesh]; + ModuleBase::GlobalFunc::ZEROS(beta_r, cut_mesh); + for(int ir=0; irbetar(p1,ir); + } + + tmpBeta_lm[p1].set_NL_proj( + atom->label, + it, //type + lnow, // angular momentum L + cut_mesh, // number of radial mesh + atom->rab, + atom->r, // radial mesh value (a.u.) + beta_r, + kmesh, + dk, + dr_uniform); // delta k mesh in reciprocal space + + tmpBeta_lm[p1].plot(GlobalV::MY_RANK); + + delete[] beta_r; + } + + assert(ip1==nh); + + this->Beta[it].set_type_info( + it, + atom->label, + atom->pp_type, + atom->lmax, + n_projectors, + tmpBeta_lm);//zhengdy-soc 2018-09-10 + + // mohan add 2021-05-07 + atom->set_d_so(coefficient_D_nc_in,n_projectors,nh,1); + + }//end if + + delete[] tmpBeta_lm; + + std::cout << " SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS" << std::endl; + return; +} + + +void InfoNonlocal::Read_NonLocal( + const int &it, + Atom* atom, + int &n_projectors, + const int &my_rank, + const int& kmesh, + const double& dk, + const double& dr_uniform, + const string& nonlocalFile) +{ + ModuleBase::TITLE("InfoNonlocal","Read_NonLocal"); + + std::ifstream ifs; + + // mohan add 2010-09-08. + // check if the non-local pseudopotential file exist. + bool open = false; + if(my_rank==0) + { + ifs.open( nonlocalFile.c_str() ); + if(ifs) + { + open = true; + } + } +#ifdef __MPI + Parallel_Common::bcast_bool(open); +#endif + if(!open) + { + std::cout << " Non-local File : " << nonlocalFile << std::endl; + ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal","Can not find the NONLOCAL file."); + } + else + { +// GlobalV::ofs_running << " open nonLocal pseudopotential file: " << nonlocal_file[it] << std::endl; + } + + + std::string label; + std::string ps_type; + + // maximal lmax allowed in this calculation + int nlmax = 0; + + if(my_rank==0) + { + if(ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "
")) + { + ModuleBase::GlobalFunc::READ_VALUE(ifs, label); + ModuleBase::GlobalFunc::READ_VALUE(ifs, ps_type); + if(ps_type != "NC") + { + ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal","Only available for NC nonlocal pseudopotential"); + } + ModuleBase::GlobalFunc::READ_VALUE(ifs, nlmax); +// std::cout << " " << label << " " << ps_type << " " << nlmax << std::endl; + assert(nlmax >= -1); + ModuleBase::GlobalFunc::SCAN_END(ifs,"
"); + } + } + +#ifdef __MPI + Parallel_Common::bcast_string(label); + Parallel_Common::bcast_string(ps_type); + Parallel_Common::bcast_int(nlmax); +#endif + + //mohan add 2012-06-09 + if( nlmax != -1 ) + { + bool find_lmax = false; + for(int ic=0; icnbeta; ic++) + { + if( nlmax == atom->lll[ic] ) + { + // std::cout << " nlmax = " << nlmax << std::endl; + // std::cout << " lchi = " << atom->lll[ic] << std::endl; + find_lmax = true; + break; + } + } + + if( !find_lmax ) + { + std::cout << " For element " << label << std::endl; + std::cout << " Max L Read in from NONLOCAL = " << nlmax << std::endl; + for(int ib=0; ibnbeta; ++ib) + { + std::cout << " Max L Read in from pseudopotential file = " << atom->lll[ib] << std::endl; + } + ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal","nlmax != atom->lll"); + } + } + + +// OUT(GlobalV::ofs_running,"Type",it); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"label",label); +// OUT(GlobalV::ofs_running,"ps_type",ps_type); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nlmax",nlmax); + + //------------------------------------------- + // if each L has projectors more than once, + // this needed to be modified. + //------------------------------------------- + int nproj_allowed = nlmax+1; + ModuleBase::matrix coefficient_D_in(nproj_allowed, nproj_allowed); + ModuleBase::ComplexMatrix coefficient_D_nc_in(nproj_allowed*2, nproj_allowed*2); + +// OUT(GlobalV::ofs_running,"nproj_allowed",nproj_allowed); + + if(my_rank==0) + { + if(ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "")) + { + //-------------------------------------- + // this parameter is very important!!! + //-------------------------------------- + ModuleBase::GlobalFunc::READ_VALUE(ifs, n_projectors); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"n_projectors",n_projectors); + + for (int p1 = 0; p1 < n_projectors; p1++) + { + for (int p2 = 0; p2 < n_projectors; p2++) + { + int L1_read, L2_read; + + ifs >> L1_read >> L2_read; + + assert(L1_read <= nlmax); + assert(L2_read <= nlmax); + + ifs >> coefficient_D_in(L1_read, L2_read); + +// GlobalV::ofs_running << " L1=" << L1_read << " L2=" << L2_read << " Coef=" << coefficient_D_in(L1_read,L2_read) << std::endl; + } + } + ModuleBase::GlobalFunc::SCAN_END(ifs,""); + } + } + +#ifdef __MPI + Parallel_Common::bcast_int(n_projectors); // mohan add 2010-12-20 +// Parallel_Common::bcast_double(coefficient_D_in.c, coefficient_D_in.nr * coefficient_D_in.nc); +#endif + + Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors]; + int* LfromBeta = new int[n_projectors]; + ModuleBase::GlobalFunc::ZEROS(LfromBeta, n_projectors); + + for(int p1 = 0; p1", 0)) + { + int iproj; + ModuleBase::GlobalFunc::READ_VALUE(ifs, iproj); + if(iproj!=p1) + { + std::cout << " iproj=" << iproj << " p1=" << p1 << std::endl; + ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal","Check non-local projector index."); + } + + ModuleBase::GlobalFunc::READ_VALUE(ifs, LfromBeta[p1]); + assert( LfromBeta[p1] >= 0 ); + assert( LfromBeta[p1] <= nlmax ); + + ModuleBase::GlobalFunc::READ_VALUE(ifs, meshr_ps); + if(meshr_ps%2==0) + { + std::cout << " meshr_ps = " << meshr_ps << std::endl; + ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal","meshr_ps must be odd!"); + } + } + else + { + ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal"," doesn't match!"); + } + }// end my_rank==0 + +// OUT(GlobalV::ofs_running,"meshr_ps",meshr_ps); + +#ifdef __MPI + Parallel_Common::bcast_int(meshr_ps); + Parallel_Common::bcast_int(LfromBeta[p1]); +#endif + + double* radial_ps = new double[meshr_ps]; + double* rab_ps = new double[meshr_ps]; + double* beta_r = new double[meshr_ps]; + ModuleBase::GlobalFunc::ZEROS(radial_ps, meshr_ps); + ModuleBase::GlobalFunc::ZEROS(rab_ps, meshr_ps); + ModuleBase::GlobalFunc::ZEROS(beta_r, meshr_ps); + + if(my_rank==0) + { + for (int ir = 0; ir < meshr_ps; ir++) + { + ifs >> radial_ps[ir]; + ifs >> beta_r[ir]; + ifs >> rab_ps[ir]; + } + } + +#ifdef __MPI + Parallel_Common::bcast_double(radial_ps, meshr_ps); + Parallel_Common::bcast_double(beta_r, meshr_ps); + Parallel_Common::bcast_double(rab_ps, meshr_ps); +#endif + +// OUT(GlobalV::ofs_running,"radial_ps max",radial_ps[meshr_ps-1]); + +// std::cout << this->kmesh << std::endl; + tmpBeta_lm[p1].set_NL_proj( + label, + it, //type + LfromBeta[p1], //angular momentum L + meshr_ps, // number of radial mesh + rab_ps, + radial_ps,// radial mesh value(a.u.) + beta_r, + kmesh, + dk, + dr_uniform); // delta k mesh in reciprocal space + + tmpBeta_lm[p1].plot(my_rank); + + delete[] radial_ps; + delete[] rab_ps; + delete[] beta_r; + + if(my_rank==0) + { + ModuleBase::GlobalFunc::SCAN_END(ifs,""); + } + }// end projectors. + + this->Beta[it].set_type_info( + it, + label, + ps_type, + nlmax, + n_projectors, + tmpBeta_lm); + + ifs.close(); + + delete[] LfromBeta; + delete[] tmpBeta_lm; + + return; +} + +void InfoNonlocal::setupNonlocal( + const int& ntype, + Atom* atoms, + std::ofstream &log, + LCAO_Orbitals &orb +) +{ + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + //~~~~~~~~~~~~~~~~~~~~~~ 2 ~~~~~~~~~~~~~~~~~~~~~~~~~ + // Read in non-local projector for each atom type. + // In fact this should be improved, + // the non-local projector should be transferred + // from .UPF file directly. + // mohan note 2011-03-04 + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + if(GlobalV::BASIS_TYPE=="lcao" || GlobalV::BASIS_TYPE=="lcao_in_pw") + { + delete[] this->Beta; + this->Beta = new Numerical_Nonlocal[ntype]; + + delete[] this->nproj; + this->nproj = new int[ntype]; + ModuleBase::GlobalFunc::ZEROS(this->nproj, ntype); + + this->nprojmax = 0; + + + // if true: read in the nonlocal file from file. + // if false: get nonlocal information from .upf or .vwr directly + bool readin_nonlocal = false; + + for(int it=0; itRead_NonLocal( + it, + atom, + this->nproj[it], + GlobalV::MY_RANK, + orb.get_kmesh(), + orb.get_dk(), + orb.get_dr_uniform(), + orb.orbital_file[it] ); + } + else + { + this->Set_NonLocal( + it, + atom, + this->nproj[it], + orb.get_kmesh(), + orb.get_dk(), + orb.get_dr_uniform() ); + } + this->nprojmax = std::max(this->nprojmax, this->nproj[it]); + //caoyu add 2021-05-24 to reconstruct atom_arrange::set_sr_NL + this->rcutmax_Beta = std::max(this->rcutmax_Beta, this->Beta[it].get_rcut_max()); + } + + log << " max number of nonlocal projetors among all species is " << this->nprojmax << std::endl; + } + return; +} + +#endif \ No newline at end of file diff --git a/source/module_cell/setup_nonlocal.h b/source/module_cell/setup_nonlocal.h new file mode 100644 index 00000000000..a3c4980c95b --- /dev/null +++ b/source/module_cell/setup_nonlocal.h @@ -0,0 +1,48 @@ +#ifndef INFONONLOCAL_H +#define INFONONLOCAL_H + +#include "atom_spec.h" +#include "../src_pw/tools.h" +#include "../module_orbital/ORB_nonlocal.h" +#include "../module_orbital/ORB_read.h" +class InfoNonlocal +{ + public: + InfoNonlocal(); + ~InfoNonlocal(); + /// + ///NON-LOCAL part for LCAO + /// + Numerical_Nonlocal* Beta;/// nonlocal projectors (1-dimension array) + int *nproj; //mohan add 2010-12-19 + int nprojmax; // mohan add 2010-03-07 + double rcutmax_Beta; //caoyu add 2021-05-24 + const double& get_rcutmax_Beta(void) const { return rcutmax_Beta; } + /// in order to get rid of the .NONLOCAL file. + void Set_NonLocal( + const int &it, + Atom* atom, + int &n_projectors, + const int& kmesh, + const double& dk, + const double& dr_uniform); + /// read in the NONLOCAL projector from file. + void Read_NonLocal( + const int &it, + Atom* atom, + int &n_projectors, + const int &my_rank, + const int& kmesh, + const double& dk, + const double& dr_uniform, + const string& nonlocalFile); + //workflow to setup nonlocal part for LCAO + void setupNonlocal( + const int& ntype, + Atom* atoms, + std::ofstream &log, + LCAO_Orbitals &orb + ); +}; + +#endif \ No newline at end of file diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp index e8b3cd22f31..21a1a2a6e14 100644 --- a/source/module_cell/unitcell.cpp +++ b/source/module_cell/unitcell.cpp @@ -20,7 +20,7 @@ UnitCell::UnitCell() nat = 0; namax = 0; nwmax = 0; - + iat2it = nullptr; iat2ia = nullptr; iwt2iat = nullptr; @@ -402,4 +402,73 @@ bool UnitCell::judge_big_cell(void) { return 0; } -} \ No newline at end of file +} + + +#ifndef __CMD +void UnitCell::cal_ux() +{ + double amag, uxmod; + int starting_it = 0; + int starting_ia = 0; + bool is_paraller; + //do not sign feature in teh general case + magnet.lsign_ = false; + ModuleBase::GlobalFunc::ZEROS(magnet.ux_, 3); + + for(int it = 0;it 1e-6) + { + magnet.ux_[0] = atoms[it].m_loc_[ia].x; + magnet.ux_[1] = atoms[it].m_loc_[ia].y; + magnet.ux_[2] = atoms[it].m_loc_[ia].z; + starting_it = it; + starting_ia = ia; + magnet.lsign_ = true; + break; + } + } + if (magnet.lsign_) break; + } + //whether the initial magnetizations is parallel + for(int it = starting_it; itstarting_it || ia>starting_ia) + { + magnet.lsign_ = magnet.lsign_ && judge_parallel(magnet.ux_, atoms[it].m_loc_[ia]); + } + } + + } + if(magnet.lsign_) + { + uxmod = pow(magnet.ux_[0],2) + pow(magnet.ux_[1],2) +pow(magnet.ux_[2],2); + if(uxmod<1e-6) + { + ModuleBase::WARNING_QUIT("cal_ux","wrong uxmod"); + } + for(int i = 0;i<3;i++) + { + magnet.ux_[i] *= 1/sqrt(uxmod); + } + // std::cout<<" Fixed quantization axis for GGA: " + //< b) +{ + bool jp=false; + double cross; + cross = pow((a[1]*b.z-a[2]*b.y),2) + pow((a[2]*b.x-a[0]*b.z),2) + pow((a[0]*b.y-a[1]*b.x),2); + jp = (fabs(cross)<1e-6); + return jp; +} diff --git a/source/module_cell/unitcell.h b/source/module_cell/unitcell.h index 89cc037db0d..7c9d00b5730 100644 --- a/source/module_cell/unitcell.h +++ b/source/module_cell/unitcell.h @@ -18,10 +18,11 @@ class UnitCell #ifndef __CMD Magnetism magnet; // magnetism Yu Liu 2021-07-03 - bool input_mag;//if start magnetization defined in INPUT instead of STRU,this is true + void cal_ux(); +#endif + bool judge_parallel(double a[3],ModuleBase::Vector3 b); double *atom_mag; int n_mag_at; -#endif int ntype;// number of atom species in UnitCell int nat; // total number of atoms of all species in unitcell diff --git a/source/module_cell/unitcell_pseudo.cpp b/source/module_cell/unitcell_pseudo.cpp index 19a252697da..31280969dd1 100644 --- a/source/module_cell/unitcell_pseudo.cpp +++ b/source/module_cell/unitcell_pseudo.cpp @@ -24,6 +24,9 @@ UnitCell_pseudo::~UnitCell_pseudo() //Calculate various lattice related quantities for given latvec //============================================================== void UnitCell_pseudo::setup_cell( +#ifdef __LCAO + LCAO_Orbitals &orb, +#endif const std::string &s_pseudopot_dir, output &outp, const std::string &fn, @@ -33,11 +36,10 @@ void UnitCell_pseudo::setup_cell( // (1) init mag assert(ntype>0); #ifndef __CMD - if(!input_mag) - { - delete[] magnet.start_magnetization; + + delete[] magnet.start_magnetization; magnet.start_magnetization = new double[this->ntype]; - } + #endif // (2) init *Atom class array. @@ -62,32 +64,40 @@ void UnitCell_pseudo::setup_cell( if(ok) { - GlobalV::ofs_running << "\n\n\n\n"; - GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; - GlobalV::ofs_running << " | |" << std::endl; - GlobalV::ofs_running << " | Reading atom information in unitcell: |" << std::endl; - GlobalV::ofs_running << " | From the input file and the structure file we know the number of |" << std::endl; - GlobalV::ofs_running << " | different elments in this unitcell, then we list the detail |" << std::endl; - GlobalV::ofs_running << " | information for each element, especially the zeta and polar atomic |" << std::endl; - GlobalV::ofs_running << " | orbital number for each element. The total atom number is counted. |" << std::endl; - GlobalV::ofs_running << " | We calculate the nearest atom distance for each atom and show the |" << std::endl; - GlobalV::ofs_running << " | Cartesian and Direct coordinates for each atom. We list the file |" << std::endl; - GlobalV::ofs_running << " | address for atomic orbitals. The volume and the lattice vectors |" << std::endl; - GlobalV::ofs_running << " | in real and reciprocal space is also shown. |" << std::endl; - GlobalV::ofs_running << " | |" << std::endl; - GlobalV::ofs_running << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl; - GlobalV::ofs_running << "\n\n\n\n"; - - GlobalV::ofs_running << " READING UNITCELL INFORMATION" << std::endl; + log << "\n\n\n\n"; + log << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; + log << " | |" << std::endl; + log << " | Reading atom information in unitcell: |" << std::endl; + log << " | From the input file and the structure file we know the number of |" << std::endl; + log << " | different elments in this unitcell, then we list the detail |" << std::endl; + log << " | information for each element, especially the zeta and polar atomic |" << std::endl; + log << " | orbital number for each element. The total atom number is counted. |" << std::endl; + log << " | We calculate the nearest atom distance for each atom and show the |" << std::endl; + log << " | Cartesian and Direct coordinates for each atom. We list the file |" << std::endl; + log << " | address for atomic orbitals. The volume and the lattice vectors |" << std::endl; + log << " | in real and reciprocal space is also shown. |" << std::endl; + log << " | |" << std::endl; + log << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl; + log << "\n\n\n\n"; + + log << " READING UNITCELL INFORMATION" << std::endl; //======================== // call read_atom_species //======================== - this->read_atom_species(ifa, GlobalV::ofs_running); +#ifdef __LCAO + const int error = this->read_atom_species(orb, ifa, log); +#else + const int error = this->read_atom_species(ifa, log); +#endif //========================== // call read_atom_positions //========================== - ok2 = this->read_atom_positions(ifa, GlobalV::ofs_running, GlobalV::ofs_warning); +#ifdef __LCAO + ok2 = this->read_atom_positions(orb, ifa, log, GlobalV::ofs_warning); +#else + ok2 = this->read_atom_positions(ifa, log, GlobalV::ofs_warning); +#endif if(ok2) { @@ -121,7 +131,7 @@ void UnitCell_pseudo::setup_cell( // mohan add 2010-09-29 #ifdef __LCAO - GlobalC::ORB.bcast_files(ntype, GlobalV::MY_RANK); + orb.bcast_files(ntype, GlobalV::MY_RANK); #endif #endif @@ -138,9 +148,9 @@ void UnitCell_pseudo::setup_cell( } else { - GlobalV::ofs_running << std::endl; - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Volume (Bohr^3)", this->omega); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Volume (A^3)", this->omega * pow(ModuleBase::BOHR_TO_A, 3)); + log << std::endl; + ModuleBase::GlobalFunc::OUT(log,"Volume (Bohr^3)", this->omega); + ModuleBase::GlobalFunc::OUT(log,"Volume (A^3)", this->omega * pow(ModuleBase::BOHR_TO_A, 3)); } //========================================================== @@ -158,34 +168,34 @@ void UnitCell_pseudo::setup_cell( this->GGT0 = G * GT; this->invGGT0 = GGT.Inverse(); - GlobalV::ofs_running << std::endl; - outp.printM3(GlobalV::ofs_running,"Lattice vectors: (Cartesian coordinate: in unit of a_0)",latvec); - outp.printM3(GlobalV::ofs_running,"Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)",G); -// OUT(GlobalV::ofs_running,"lattice center x",latcenter.x); -// OUT(GlobalV::ofs_running,"lattice center y",latcenter.y); -// OUT(GlobalV::ofs_running,"lattice center z",latcenter.z); + log << std::endl; + outp.printM3(log,"Lattice vectors: (Cartesian coordinate: in unit of a_0)",latvec); + outp.printM3(log,"Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)",G); +// OUT(log,"lattice center x",latcenter.x); +// OUT(log,"lattice center y",latcenter.y); +// OUT(log,"lattice center z",latcenter.z); // read in non-local pseudopotential and ouput the projectors. - GlobalV::ofs_running << "\n\n\n\n"; - GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; - GlobalV::ofs_running << " | |" << std::endl; - GlobalV::ofs_running << " | Reading pseudopotentials files: |" << std::endl; - GlobalV::ofs_running << " | The pseudopotential file is in UPF format. The 'NC' indicates that |" << std::endl; - GlobalV::ofs_running << " | the type of pseudopotential is 'norm conserving'. Functional of |" << std::endl; - GlobalV::ofs_running << " | exchange and correlation is decided by 4 given parameters in UPF |" << std::endl; - GlobalV::ofs_running << " | file. We also read in the 'core correction' if there exists. |" << std::endl; - GlobalV::ofs_running << " | Also we can read the valence electrons number and the maximal |" << std::endl; - GlobalV::ofs_running << " | angular momentum used in this pseudopotential. We also read in the |" << std::endl; - GlobalV::ofs_running << " | trail wave function, trail atomic density and local-pseudopotential|" << std::endl; - GlobalV::ofs_running << " | on logrithmic grid. The non-local pseudopotential projector is also|" << std::endl; - GlobalV::ofs_running << " | read in if there is any. |" << std::endl; - GlobalV::ofs_running << " | |" << std::endl; - GlobalV::ofs_running << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl; - GlobalV::ofs_running << "\n\n\n\n"; - - - this->read_cell_pseudopots(s_pseudopot_dir); + log << "\n\n\n\n"; + log << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; + log << " | |" << std::endl; + log << " | Reading pseudopotentials files: |" << std::endl; + log << " | The pseudopotential file is in UPF format. The 'NC' indicates that |" << std::endl; + log << " | the type of pseudopotential is 'norm conserving'. Functional of |" << std::endl; + log << " | exchange and correlation is decided by 4 given parameters in UPF |" << std::endl; + log << " | file. We also read in the 'core correction' if there exists. |" << std::endl; + log << " | Also we can read the valence electrons number and the maximal |" << std::endl; + log << " | angular momentum used in this pseudopotential. We also read in the |" << std::endl; + log << " | trail wave function, trail atomic density and local-pseudopotential|" << std::endl; + log << " | on logrithmic grid. The non-local pseudopotential projector is also|" << std::endl; + log << " | read in if there is any. |" << std::endl; + log << " | |" << std::endl; + log << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl; + log << "\n\n\n\n"; + + + this->read_cell_pseudopots(s_pseudopot_dir, log); if(GlobalV::MY_RANK == 0) { @@ -286,10 +296,12 @@ void UnitCell_pseudo::setup_cell( //} // setup the total number of PAOs - this->cal_natomwfc(); + this->cal_natomwfc(log); +#ifdef __LCAO // setup GlobalV::NLOCAL - this->cal_nwfc(); + this->cal_nwfc(log); +#endif // setup GlobalV::NBANDS //this->cal_nelec(); @@ -306,6 +318,9 @@ void UnitCell_pseudo::setup_cell( } void UnitCell_pseudo::setup_cell_classic( +#ifdef __LCAO + LCAO_Orbitals &orb, +#endif const std::string &fn, std::ofstream &ofs_running, std::ofstream &ofs_warning) @@ -352,11 +367,19 @@ void UnitCell_pseudo::setup_cell_classic( //======================== // call read_atom_species //======================== +#ifdef __LCAO + this->read_atom_species(orb, ifa, ofs_running); +#else this->read_atom_species(ifa, ofs_running); +#endif //========================== // call read_atom_positions //========================== +#ifdef __LCAO + ok2 = this->read_atom_positions(orb, ifa, ofs_running, ofs_warning); +#else ok2 = this->read_atom_positions(ifa, ofs_running, ofs_warning); +#endif if(ok2) { for(int i=0;intype;i++) @@ -411,7 +434,7 @@ void UnitCell_pseudo::setup_cell_classic( // atoms[].stapos_wf // GlobalV::NBANDS //=========================================== -void UnitCell_pseudo::cal_nwfc(void) +void UnitCell_pseudo::cal_nwfc(std::ofstream &log) { ModuleBase::TITLE("UnitCell_pseudo","cal_nwfc"); assert(ntype>0); @@ -463,7 +486,7 @@ void UnitCell_pseudo::cal_nwfc(void) } //OUT(GlobalV::ofs_running,"NLOCAL",GlobalV::NLOCAL); - GlobalV::ofs_running << " " << std::setw(40) << "NLOCAL" << " = " << GlobalV::NLOCAL <omega); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Volume (A^3))", this->omega * pow(ModuleBase::BOHR_TO_A, 3)); + log << std::endl; + ModuleBase::GlobalFunc::OUT(log, "Volume (Bohr^3)", this->omega); + ModuleBase::GlobalFunc::OUT(log, "Volume (A^3))", this->omega * pow(ModuleBase::BOHR_TO_A, 3)); } //========================================================== @@ -698,9 +721,9 @@ Parallel_Common::bcast_double( atom->taud[ia].z ); } #endif - GlobalV::ofs_running << std::endl; - outp.printM3(GlobalV::ofs_running,"Lattice vectors: (Cartesian coordinate: in unit of a_0)",latvec); - outp.printM3(GlobalV::ofs_running,"Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)",G); + log << std::endl; + outp.printM3(log,"Lattice vectors: (Cartesian coordinate: in unit of a_0)",latvec); + outp.printM3(log,"Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)",G); return; } @@ -728,4 +751,4 @@ bool UnitCell_pseudo::if_cell_can_change()const return 1; } return 0; -} \ No newline at end of file +} diff --git a/source/module_cell/unitcell_pseudo.h b/source/module_cell/unitcell_pseudo.h index c5b13c06e23..d9f1353ff7a 100644 --- a/source/module_cell/unitcell_pseudo.h +++ b/source/module_cell/unitcell_pseudo.h @@ -5,6 +5,10 @@ #include "../src_pw/tools.h" #include "../src_io/output.h" #include "unitcell.h" +#ifdef __LCAO +#include "../module_orbital/ORB_read.h" +#include "setup_nonlocal.h" +#endif class UnitCell_pseudo : public UnitCell { @@ -32,26 +36,43 @@ class UnitCell_pseudo : public UnitCell UnitCell_pseudo(); ~UnitCell_pseudo(); void setup_cell( +#ifdef __LCAO + LCAO_Orbitals &orb, +#endif const std::string &s_pseudopot_dir, output &outp, const std::string &fn, std::ofstream &log); void setup_cell_classic( +#ifdef __LCAO + LCAO_Orbitals &orb, +#endif const std::string &fn, std::ofstream &ofs_running, std::ofstream &ofs_warning); // liuyu 2021-07-13, RX changed ofs_running and ofs_warning from globalV to inputs. 2021-07-24 - void read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running); // read in the atom information for each type of atom +#ifdef __LCAO + InfoNonlocal infoNL;//store nonlocal information of lcao, added by zhengdy 2021-09-07 + + int read_atom_species(LCAO_Orbitals &orb, std::ifstream &ifa, std::ofstream &ofs_running); + bool read_atom_positions(LCAO_Orbitals &orb, std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning); // read in atomic positions +#else + int read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running); // read in the atom information for each type of atom bool read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning); // read in atomic positions +#endif int find_type(const std::string &label); void print_tau(void)const; +#ifdef __LCAO + void print_stru_file(const LCAO_Orbitals &orb, const std::string &fn, const int &type=1)const; // mohan add 2011-03-22 +#else void print_stru_file(const std::string &fn, const int &type=1)const; // mohan add 2011-03-22 +#endif void check_dtau(void); void setup_cell_after_vc(const std::string &s_pseudopot_dir, output &outp, const std::string &fn, std::ofstream &log); //LiuXh add 20180515 bool set_atom_flag;//added on 2009-3-8 by mohan // read in pseudopotential from files for each type of atom - void read_cell_pseudopots(const std::string &fn); + void read_cell_pseudopots(const std::string &fn, std::ofstream &log); //================================================================ // cal_natomwfc : calculate total number of atomic wavefunctions @@ -59,10 +80,10 @@ class UnitCell_pseudo : public UnitCell // cal_nelec : calculate total number of electrons // cal_meshx : calculate max number of mesh points in pp file //================================================================ - void cal_nwfc(); + void cal_nwfc(std::ofstream &log); //void cal_nelec(); void cal_meshx(); - void cal_natomwfc(); + void cal_natomwfc(std::ofstream &log); void print_unitcell_pseudo(const std::string &fn, output &outp); bool check_tau(void)const; //mohan add 2011-03-03 bool if_atoms_can_move()const; diff --git a/source/module_md/MD_func.cpp b/source/module_md/MD_func.cpp index 28b5cfe31b5..fc2a11352ae 100644 --- a/source/module_md/MD_func.cpp +++ b/source/module_md/MD_func.cpp @@ -285,7 +285,11 @@ void MD_func::printpos(const std::string& file, const int& iter, const int& reco ss << GlobalV::global_out_dir << "STRU_MD"; //zhengdy modify 2015-05-06, outputfile "STRU_Restart" +#ifdef __LCAO + unit_in.print_stru_file(GlobalC::ORB, ss.str(),2); +#else unit_in.print_stru_file(ss.str(),2); +#endif return; } diff --git a/source/module_md/Makefile b/source/module_md/Makefile index 3a8c4b06bc7..698fdb8723e 100644 --- a/source/module_md/Makefile +++ b/source/module_md/Makefile @@ -3,8 +3,8 @@ #========================== # Compiler information #========================== -CPLUSPLUS = g++ -CPLUSPLUS_MPI = mpicxx +CPLUSPLUS = icpc +CPLUSPLUS_MPI = mpiicpc OBJ_DIR = md_obj NP = 8 @@ -12,20 +12,20 @@ NP = 8 ## FFTW3 ##========================== HONG_FFTW = -D__FFTW3 -#FFTW_INCLUDE_DIR = ${MKLROOT}/include/fftw -FFTW_DIR = /usr/local/fftw +FFTW_INCLUDE_DIR = ${MKLROOT}/include/fftw +#FFTW_DIR = /usr/local/fftw +#FFTW_DIR = /home/qianrui/gnucompile/g_fftw-3.3.8 #FFTW_DIR = /home/dell/packages/fftw3_gnu #FFTW_DIR = /home/mohan/1_Software/g_fftw3.3.8_serial -FFTW_INCLUDE_DIR = ${FFTW_DIR}/include -FFTW_LIB_DIR = ${FFTW_DIR}/lib -FFTW_LIB = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR} +#FFTW_INCLUDE_DIR = ${FFTW_DIR}/include +#FFTW_LIB_DIR = ${FFTW_DIR}/lib +#FFTW_LIB = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR} ##============================ ## DeePMD-kit (need by DPMD) ##============================ HONG_DPMD = -D__DPMD -DHIGH_PREC DeeP_DIR = ${deepmd_root} -#DeeP_DIR = /home/mohan/Liuyu/DeePMD/deepmd_gnu_root DeeP_INCLUDE_DIR = ${DeeP_DIR}/include DeeP_LIB_DIR = ${DeeP_DIR}/lib DeeP_LIB = -L${DeeP_LIB_DIR} -ldeepmd_cc -ldeepmd_op -ldeepmd_op_cuda -Wl,-rpath=${DeeP_LIB_DIR} @@ -34,7 +34,6 @@ DeeP_LIB = -L${DeeP_LIB_DIR} -ldeepmd_cc -ldeepmd_op -ldeepmd_op_cuda -Wl,-rpath ## TensorFlow (need by DPMD) ##============================ TensorFlow_DIR = ${tensorflow_root} -#TensorFlow_DIR = /home/mohan/Liuyu/soft/tensorflow/tensorflow_root TensorFlow_INCLUDE_DIR = ${TensorFlow_DIR}/include TensorFlow_LIB_DIR = ${TensorFlow_DIR}/lib TensorFlow_LIB = -L${TensorFlow_LIB_DIR} -ltensorflow_cc -Wl,-rpath=${TensorFlow_LIB_DIR} @@ -42,19 +41,21 @@ TensorFlow_LIB = -L${TensorFlow_LIB_DIR} -ltensorflow_cc -Wl,-rpath=${TensorFlow #========================== # LIBS and INCLUDES #========================== -#LIBS = -lifcore -lm -lpthread ${FFTW_LIB} -LIBS = -lm -lpthread -openmp -lstdc++ ${FFTW_LIB} ${DeeP_LIB} ${TensorFlow_LIB} -Wl,--no-as-needed +LIBS = -lifcore -lm -lpthread ${FFTW_LIB} +#LIBS = -lm -lpthread -openmp -lstdc++ ${FFTW_LIB} +#LIBS = -lm -lpthread -openmp -lstdc++ ${FFTW_LIB} ${DeeP_LIB} ${TensorFlow_LIB} -Wl,--no-as-needed -#INCLUDES = -I. -Icommands -I${FFTW_INCLUDE_DIR} -INCLUDES = -g -I. -Icommands -I${FFTW_INCLUDE_DIR} -I${DeeP_INCLUDE_DIR} -I${TensorFlow_INCLUDE_DIR} +INCLUDES = -I. -Icommands -I${FFTW_INCLUDE_DIR} +#INCLUDES = -g -I. -Icommands -I${FFTW_INCLUDE_DIR} +#INCLUDES = -g -I. -Icommands -I${FFTW_INCLUDE_DIR} -I${DeeP_INCLUDE_DIR} -I${TensorFlow_INCLUDE_DIR} #========================== # OPTIMIZE OPTIONS #========================== # -pedantic turns off more extensions and generates more warnings # -xHost generates instructions for the highest instruction set available on the compilation host processor -#OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -xHost -m64 -qopenmp -Werror -Wall -pedantic -g -OPTS = ${INCLUDES} -Ofast -std=c++11 -march=native -Wall -fpermissive -fopenmp +OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -xHost -m64 -qopenmp -Werror -Wall -pedantic -g +#OPTS = ${INCLUDES} -Ofast -std=c++11 -march=native -Wall -fpermissive -fopenmp include Makefile.Objects @@ -69,8 +70,8 @@ VPATH=../module_base\ #========================== # Define HONG #========================== -#HONG= ${HONG_FFTW} -D__MPI -DMETIS -DMKL_ILP64 -D__NORMAL -D__CMD -D__CELL -HONG= ${HONG_FFTW} -D__MPI -DMETIS -DMKL_ILP64 -D__NORMAL -D__CMD -D__CELL ${HONG_DPMD} +HONG= ${HONG_FFTW} -D__MPI -DMETIS -DMKL_ILP64 -D__NORMAL -D__CMD -D__CELL +#HONG= ${HONG_FFTW} -D__MPI -DMETIS -DMKL_ILP64 -D__NORMAL -D__CMD -D__CELL ${HONG_DPMD} FP_OBJS_0=main.o\ $(OBJS_MAIN)\ diff --git a/source/module_md/run_md_classic.cpp b/source/module_md/run_md_classic.cpp index 0ecdc190a15..97f0afd376c 100644 --- a/source/module_md/run_md_classic.cpp +++ b/source/module_md/run_md_classic.cpp @@ -33,7 +33,11 @@ void Run_MD_CLASSIC::classic_md_line(void) ModuleBase::timer::tick("Run_MD_CLASSIC", "classic_md_line"); // Setup the unitcell. +#ifdef __LCAO + ucell_c.setup_cell_classic(GlobalC::ORB, GlobalV::global_atom_card, GlobalV::ofs_running, GlobalV::ofs_warning); +#else ucell_c.setup_cell_classic(GlobalV::global_atom_card, GlobalV::ofs_running, GlobalV::ofs_warning); +#endif ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL"); this->md_allocate_ions(); @@ -192,4 +196,4 @@ void Run_MD_CLASSIC::update_pos_classic(void) } this->ucell_c.save_cartesian_position(this->pos_now); return; -} \ No newline at end of file +} diff --git a/source/module_orbital/ORB_control.cpp b/source/module_orbital/ORB_control.cpp index cf033eaa372..bf5ca3cc395 100644 --- a/source/module_orbital/ORB_control.cpp +++ b/source/module_orbital/ORB_control.cpp @@ -8,9 +8,8 @@ ORB_control::ORB_control() ORB_control::~ORB_control() {} -void ORB_control::set_orb_tables( - std::ofstream &ofs_in, - ORB_gen_tables &OGT, +void ORB_control::read_orb_first( + std::ofstream &ofs_in, LCAO_Orbitals &orb, const int &ntype, // mohan add 2021-04-26 const int &lmax, // mohan add 2021-04-26 @@ -18,15 +17,14 @@ void ORB_control::set_orb_tables( const double &lcao_dk_in, // mohan add 2021-04-16 const double &lcao_dr_in, // mohan add 2021-04-16 const double &lcao_rmax_in, // mohan add 2021-04-16 - const double &lat0, const int &out_descriptor, const int &out_r_matrix, - const int &Lmax_exx, const bool &force_flag, // mohan add 2021-05-07 - const int &my_rank) // mohan add 2021-04-26 + const int &my_rank // mohan add 2021-04-26 +) { - ModuleBase::TITLE("ORB_control","set_orb_tables"); - ModuleBase::timer::tick("ORB_control","set_orb_tables"); + ModuleBase::TITLE("ORB_control","read_orb_first"); + ModuleBase::timer::tick("ORB_control","read_orb_first"); ///////////////////////////////////////////////////////////////// /// (1) FUNCTION : use 'info' to generate 'Numerical Orbital' @@ -57,6 +55,25 @@ void ORB_control::set_orb_tables( force_flag, my_rank); + ModuleBase::timer::tick("ORB_control","read_orb_first"); + return; +} + +void ORB_control::set_orb_tables( + std::ofstream &ofs_in, + ORB_gen_tables &OGT, + LCAO_Orbitals &orb, + const double &lat0, + const int &out_descriptor, + const int &Lmax_exx, + const int &nprojmax, + const int* nproj, + const Numerical_Nonlocal* beta_) +{ + ModuleBase::TITLE("ORB_control","set_orb_tables"); + ModuleBase::timer::tick("ORB_control","set_orb_tables"); + + #ifdef __NORMAL #else @@ -79,7 +96,7 @@ void ORB_control::set_orb_tables( /// 1. generate overlap table /// 2. generate kinetic table /// 3. generate overlap & kinetic table - OGT.gen_tables(ofs_in, job0, orb, Lmax_exx, out_descriptor); + OGT.gen_tables(ofs_in, job0, orb, Lmax_exx, out_descriptor, nprojmax, nproj, beta_); // init lat0, in order to interpolated value from this table. assert(lat0>0.0); @@ -92,16 +109,17 @@ void ORB_control::set_orb_tables( void ORB_control::clear_after_ions( ORB_gen_tables &OGT, LCAO_Orbitals &orb, - const int &out_descriptor) + const int &out_descriptor, + const int* nproj_) { ModuleBase::TITLE("ORB_control","clear_after_ions"); OGT.MOT.Destroy_Table(orb); - OGT.tbeta.Destroy_Table_Beta(orb); + OGT.tbeta.Destroy_Table_Beta(orb.get_ntype(), orb.Phi, nproj_); //caoyu add 2021-03-18 if (out_descriptor>0) { - OGT.talpha.Destroy_Table_Alpha(); + OGT.talpha.Destroy_Table_Alpha(orb); } return; } diff --git a/source/module_orbital/ORB_control.h b/source/module_orbital/ORB_control.h index 40ce74ca52e..2401819d6f9 100644 --- a/source/module_orbital/ORB_control.h +++ b/source/module_orbital/ORB_control.h @@ -11,28 +11,38 @@ class ORB_control ORB_control(); ~ORB_control(); + //first step: read orbital file + void read_orb_first( + std::ofstream &ofs_in, + LCAO_Orbitals &orb, + const int &ntype, // mohan add 2021-04-26 + const int &lmax, // mohan add 2021-04-26 + const double &lcao_ecut_in, // mohan add 2021-04-16 + const double &lcao_dk_in, // mohan add 2021-04-16 + const double &lcao_dr_in, // mohan add 2021-04-16 + const double &lcao_rmax_in, // mohan add 2021-04-16 + const int &out_descriptor, + const int &out_r_matrix, + const bool &force_flag, // mohan add 2021-05-07 + const int &my_rank // mohan add 2021-04-26 + ); /// Generate the S(overlap),T,NL matrix. void set_orb_tables( - std::ofstream &ofs_in, // mohan add 2021-05-07 + std::ofstream &ofs_in, ORB_gen_tables &OGT, LCAO_Orbitals &orb, - const int &ntype, ///< number of speceies, mohan add 2021-04-26 - const int &lmax, ///< value of Lmax for basis, mohan add 2021-04-26 - const double &lcao_ecut_in, // mohan add 2021-04-16 - const double &lcao_dk_in, // mohan add 2021-04-16 - const double &lcao_dr_in, // mohan add 2021-04-16 - const double &lcao_rmax_in, // mohan add 2021-04-16 const double &lat0, - const int &out_descriptor, // mohan add 2021-04-25 - const int &out_r_matrix, // mohan add 2021-04-26 + const int &out_descriptor, const int &Lmax_exx, - const bool &force_flag, // mohan add 2021-05-07 - const int &my_rank); // mohan add 2021-04-26; + const int &nprojmax, + const int* nproj, + const Numerical_Nonlocal* beta_); void clear_after_ions( ORB_gen_tables &OGT, LCAO_Orbitals &orb, - const int &out_descriptor); + const int &out_descriptor, + const int* nproj_); }; #endif diff --git a/source/module_orbital/ORB_gen_tables.cpp b/source/module_orbital/ORB_gen_tables.cpp index 2df7c3feb1a..d1d8be09e80 100644 --- a/source/module_orbital/ORB_gen_tables.cpp +++ b/source/module_orbital/ORB_gen_tables.cpp @@ -18,7 +18,10 @@ void ORB_gen_tables::gen_tables( const int &job0, LCAO_Orbitals &orb, const int &Lmax_exx, - const int &out_descriptor) + const int &out_descriptor, + const int &nprojmax, + const int* nproj, + const Numerical_Nonlocal* beta_) { ModuleBase::TITLE("ORB_gen_tables", "gen_tables"); ModuleBase::timer::tick("ORB_gen_tables", "gen_tables"); @@ -62,15 +65,15 @@ void ORB_gen_tables::gen_tables( MOT.init_OV_Opair(orb); // NL: nonlocal - tbeta.init_NL_Tpair(); - tbeta.init_NL_Opair(orb); // add 2009-5-8 + tbeta.init_NL_Tpair(orb.Phi, beta_); + tbeta.init_NL_Opair(orb, nprojmax, nproj); // add 2009-5-8 //caoyu add 2021-03-18 // DS: Descriptor if (out_descriptor>0) { - talpha.init_DS_Opair(); - talpha.init_DS_2Lplus1(); + talpha.init_DS_Opair(orb); + talpha.init_DS_2Lplus1(orb); } ////////////////////////////// @@ -92,16 +95,16 @@ void ORB_gen_tables::gen_tables( int Lmax = 0; - MOT.init_Table_Spherical_Bessel(orb_num, mode, Lmax_used, Lmax, Lmax_exx, orb); + MOT.init_Table_Spherical_Bessel(orb_num, mode, Lmax_used, Lmax, Lmax_exx, orb, beta_); //calculate S(R) for interpolation MOT.init_Table(job0, orb); - tbeta.init_Table_Beta(MOT.pSB); // add 2009-5-8 + tbeta.init_Table_Beta(MOT.pSB, orb.Phi, beta_, nproj); // add 2009-5-8 //caoyu add 2021-03-18 if (out_descriptor>0) { - talpha.init_Table_Alpha(MOT.pSB); + talpha.init_Table_Alpha(MOT.pSB, orb); //talpha.print_Table_DSR(); } @@ -119,7 +122,300 @@ void ORB_gen_tables::gen_tables( return; } +void ORB_gen_tables::snap_psibeta_half( + const LCAO_Orbitals &orb, + const InfoNonlocal &infoNL_, + std::vector> &nlm, + const ModuleBase::Vector3 &R1, + const int &T1, + const int &L1, + const int &m1, + const int &N1, + const ModuleBase::Vector3 &R0, // The projector. + const int &T0, + const bool &calc_deri)const // mohan add 2021-04-25) +{ + ModuleBase::timer::tick("ORB_gen_tables", "snap_psibeta_half"); + + //find number of projectors on atom R0 + const int nproj = infoNL_.nproj[T0]; + assert(nproj>0); // mohan add 2021-04-25 + + bool *calproj = new bool[nproj]; + int *rmesh1 = new int[nproj]; + + if(calc_deri) + { + nlm.resize(4); + } + else + { + nlm.resize(1); + } + + //Count number of projectors (l,m) + int natomwfc = 0; + for (int ip = 0;ip < nproj;ip++) + { + //============================ + // Use pseudo-atomic orbitals + //============================ + + const int L0 = infoNL_.Beta[T0].Proj[ip].getL(); // mohan add 2021-05-07 + natomwfc += 2* L0 +1; + } + + for(int dim=0;dim + //because = + const double Rcut1 = orb.Phi[T1].getRcut(); + const ModuleBase::Vector3 dRa = (R0 - R1) * this->lat0; + double distance10 = dRa.norm(); + + bool all_out = true; + for (int ip = 0; ip < nproj; ip++) + { + const double Rcut0 = infoNL_.Beta[T0].Proj[ip].getRcut(); + if (distance10 > (Rcut1 + Rcut0)) + { + calproj[ip] = false; + } + else + { + all_out = false; + calproj[ip] = true; + //length of table for interpolation + rmesh1[ip] = tbeta.get_rmesh(Rcut1, Rcut0); + } + } + + if (all_out) + { + delete[] calproj; + delete[] rmesh1; + ModuleBase::timer::tick("ORB_gen_tables", "snap_psibeta_half"); + return; + } + + //FOR INTERPOLATION + double *curr; //current pointer + + double psa = distance10 / tbeta.dr; + int iqa = static_cast(psa); + double x0a = psa - static_cast(iqa); + double x1a = 1.0 - x0a; + double x2a = 2.0 - x0a; + double x3a = 3.0 - x0a; + double x123a = x1a * x2a * x3a / 6.0; + double x120a = x1a * x2a * x0a / 6.0; + double x032a = x0a * x3a * x2a / 2.0; + double x031a = x0a * x3a * x1a / 2.0; + + double unit_vec_dRa[3]; + unit_vec_dRa[0] = dRa.x; + unit_vec_dRa[1] = dRa.y; + unit_vec_dRa[2] = dRa.z; + + //special case for R = 0; + const double tiny1 = 1e-12; + const double tiny2 = 1e-10; + + if (distance10 < tiny1) + { + distance10 += tiny1; + } + + // Find three dimension of 'Table_NR' ' + // Notice!!! T1 must be orbital, + // T0 must be nonlocal orbital + // usage : pairs_nonlocal_type(T1 : orbital, T0 : projector); + const int Tpair1 = tbeta.NL_Tpair(T1, T0); + const int T1_2Lplus1 = tbeta.NL_L2plus1(T1, T0); + + //gaunt index + const int gindex1 = L1 * L1 + m1; + + // Peize Lin change rlya, rlyb, grlyb 2016-08-26 + std::vector rlya; + std::vector> grlya; + + if(!calc_deri) + { + ModuleBase::Ylm::rl_sph_harm(T1_2Lplus1 - 1, dRa.x, dRa.y, dRa.z, rlya); + } + else + { + ModuleBase::Ylm::grad_rl_sph_harm(T1_2Lplus1 - 1, dRa.x, dRa.y, dRa.z, rlya, grlya); + } + + ////////////////////////////////////////////////////////////////////////// + /// Formula : T1 T0 + /// \f[ + /// <\psi1_{L1,N1}|\Beta_{L0,m0}> + ///\f] + ////////////////////////////////////////////////////////////////////////// + + int index = 0; //(l,m index of projector) + for (int nb = 0; nb < nproj; nb++) + { + const int L0 = infoNL_.Beta[T0].Proj[nb].getL(); // mohan add 2021-05-07 + if (!calproj[nb]) + { + index += 2*L0 + 1; + continue; + } + + //const int L0 = orb.Beta[T0].getL_Beta(nb); // mohan delete the variable 2021-05-07 + //const int next_ip = 2* L0 +1; + + // + const int Opair1 = tbeta.NL_Opair(Tpair1, L1, N1, nb); + + for (int m0 = 0; m0 < 2 * L0 + 1; m0++) + { + int gindex0 = L0 * L0 + m0; + + //loop of {lmn} + double term_a = 0.0; + double term_a_gr[3] = {0,0,0}; + + for (int L = 0; L < T1_2Lplus1; L++) + { + //triangle rule for gaunt coefficients + int AL = L1 + L0; + int SL = abs(L1 - L0); + if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) + { + continue; + } + + //prefac = (i)^{lphi - lbeta - l} + //R0-R1 ==> + double i_exp = pow(-1.0, (L1 - L0 - L) / 2); + double rl1 = pow(distance10, L); + double Interp_Vnla = 0.0; + double Interp_Vnla_gr = 0.0; + +//this part is for both deri and not deri + if (distance10 > tiny2) + { + curr = tbeta.Table_NR[0][Tpair1][Opair1][L]; + if (iqa >= rmesh1[nb] - 4) + { + Interp_Vnla = 0.0; + } + else + { + Interp_Vnla = i_exp * (x123a * curr[iqa] + + x120a * curr[iqa + 3] + + x032a * curr[iqa + 1] + - x031a * curr[iqa + 2]); + } + Interp_Vnla /= rl1; + } + else + { + Interp_Vnla = i_exp * tbeta.Table_NR[0][Tpair1][Opair1][L][0]; + } + +//this part is for deri only + if(calc_deri) + { + if (distance10 > tiny2) + { + curr = tbeta.Table_NR[1][Tpair1][Opair1][L]; + + if (iqa >= rmesh1[nb] - 4) + { + Interp_Vnla_gr = 0.0; + } + else + { + Interp_Vnla_gr = i_exp * (x123a * curr[iqa] + + x120a * curr[iqa + 3] + + x032a * curr[iqa + 1] + - x031a * curr[iqa + 2]); + } + Interp_Vnla_gr = Interp_Vnla_gr / pow(distance10, L) - Interp_Vnla * L / distance10; + } + else + { + Interp_Vnla_gr = 0.0; + } + } + + ///////////////////////////////////// + /// Overlap value = S_from_table * G * Ylm + //////////////////////////////////// + for (int m = 0; m < 2 * L + 1; m++) + { + int gindexa = L * L + m; + //double tmpGaunt = this->MGT.Get_Gaunt_SH(L1, m1, L0, m0, L, m); + double tmpGaunt, tmpGaunt1; + if(calc_deri) + { + tmpGaunt = this->MGT.Gaunt_Coefficients(gindex1, gindex0, gindexa); + tmpGaunt1= this->MGT.Gaunt_Coefficients(gindex0, gindex1, gindexa); + } + else + { + tmpGaunt = this->MGT.Gaunt_Coefficients(gindex0, gindex1, gindexa); + } + const int lm = MGT.get_lm_index(L, m); + + term_a += tmpGaunt * Interp_Vnla * rlya[lm]; + if(calc_deri) + { + double tt1 = tmpGaunt1 * Interp_Vnla_gr * rlya[lm] / distance10; + double tt2 = tmpGaunt1 * Interp_Vnla; + + for (int ir = 0; ir < 3; ir++) + { + term_a_gr[ir] += tt1 * unit_vec_dRa[ir] + tt2 * grlya[lm][ir]; + } + } + } + } //end L + + //=============================================== + // THIRD PART: SAVE THE VALUE FOR ALL PROJECTS. + //=============================================== + + if(!calc_deri) + { + nlm[0][index] = term_a; + } + else + { + nlm[0][index] = term_a; + for(int dim=1;dim<4;dim++) + { + nlm[dim][index] = term_a_gr[dim-1]; + } + } + + index += 1; + } // end m0 + }// end nb + + assert(index == natomwfc); + ModuleBase::timer::tick("ORB_gen_tables", "snap_psibeta_half"); + + return; +} + void ORB_gen_tables::snap_psibeta( + const LCAO_Orbitals &orb, + const InfoNonlocal& infoNL_, double nlm[], const int &job, const ModuleBase::Vector3 &R1, @@ -138,8 +434,8 @@ void ORB_gen_tables::snap_psibeta( const int &nspin, const ModuleBase::ComplexArray &d_so, // mohan add 2021-05-07 const int &count_soc, // mohan add 2021-05-07 - int* index1_soc, // mohan add 2021-05-07 - int* index2_soc, // mohan add 2021-05-07 + const int* index1_soc, // mohan add 2021-05-07 + const int* index2_soc, // mohan add 2021-05-07 const int &nproj_in, // mohan add 2021-05-07 std::complex *nlm1, const int is) const @@ -160,7 +456,7 @@ void ORB_gen_tables::snap_psibeta( has_so = 1; } - const int nproj = GlobalC::ORB.nproj[T0]; + const int nproj = infoNL_.nproj[T0]; assert(nproj>0); // mohan add 2021-04-25 bool *calproj = new bool[nproj]; @@ -168,8 +464,8 @@ void ORB_gen_tables::snap_psibeta( int *rmesh2 = new int[nproj]; //rcut of orbtials and projectors - const double Rcut1 = GlobalC::ORB.Phi[T1].getRcut(); - const double Rcut2 = GlobalC::ORB.Phi[T2].getRcut(); + const double Rcut1 = orb.Phi[T1].getRcut(); + const double Rcut2 = orb.Phi[T2].getRcut(); //in our calculation, we always put orbital phi at the left side of //because = @@ -186,7 +482,7 @@ void ORB_gen_tables::snap_psibeta( bool all_out = true; for (int ip = 0; ip < nproj; ip++) { - const double Rcut0 = GlobalC::ORB.Beta[T0].Proj[ip].getRcut(); + const double Rcut0 = infoNL_.Beta[T0].Proj[ip].getRcut(); if (distance10 > (Rcut1 + Rcut0) || distance20 > (Rcut2 + Rcut0)) { calproj[ip] = false; @@ -301,7 +597,7 @@ void ORB_gen_tables::snap_psibeta( int nprojections = 1; if (has_so) { -// nprojections = GlobalC::ORB.Beta[T0].get_nproj_soc(); +// nprojections = orb.Beta[T0].get_nproj_soc(); nprojections = nproj_in; // mohan add 2021-05-07 } @@ -316,8 +612,8 @@ void ORB_gen_tables::snap_psibeta( continue; } - //const int L0 = GlobalC::ORB.Beta[T0].getL_Beta(nb); // mohan delete the variable 2021-05-07 - const int L0 = GlobalC::ORB.Beta[T0].Proj[nb].getL(); // mohan add 2021-05-07 + //const int L0 = orb.Beta[T0].getL_Beta(nb); // mohan delete the variable 2021-05-07 + const int L0 = infoNL_.Beta[T0].Proj[nb].getL(); // mohan add 2021-05-07 //const int next_ip = 2* L0 +1; ////////////////////////////////////////////////////// @@ -572,6 +868,7 @@ void ORB_gen_tables::snap_psibeta( } void ORB_gen_tables::snap_psipsi( + const LCAO_Orbitals &orb, double olm[], const int &job, //0, 1 const char &dtype, // derivative type: S or T @@ -602,8 +899,8 @@ void ORB_gen_tables::snap_psipsi( /// judge if there exist overlap double distance = Numerical_Orbital::get_distance() * this->lat0; - const double Rcut1 = GlobalC::ORB.Phi[T1].getRcut(); - const double Rcut2 = (dtype == 'D' ? GlobalC::ORB.Alpha[0].getRcut() : GlobalC::ORB.Phi[T2].getRcut()); //caoyu modified 2021-05-08 + const double Rcut1 = orb.Phi[T1].getRcut(); + const double Rcut2 = (dtype == 'D' ? orb.Alpha[0].getRcut() : orb.Phi[T2].getRcut()); //caoyu modified 2021-05-08 if (job == 0) { diff --git a/source/module_orbital/ORB_gen_tables.h b/source/module_orbital/ORB_gen_tables.h index d9737248e6e..654c503b6e8 100644 --- a/source/module_orbital/ORB_gen_tables.h +++ b/source/module_orbital/ORB_gen_tables.h @@ -8,6 +8,7 @@ #include "ORB_read.h" #include "../module_base/vector3.h" #include "../module_base/matrix.h" +#include "../module_cell/setup_nonlocal.h" /// used to be 'Use_Overlap_Table', /// now the name is 'ORB_gen_tables' @@ -25,11 +26,15 @@ class ORB_gen_tables const int &job0, LCAO_Orbitals &orb, const int &Lmax_exx, - const int& out_descriptor///<[in] whether to generate descriptors + const int& out_descriptor,///<[in] whether to generate descriptors + const int &nprojmax, + const int* nproj, + const Numerical_Nonlocal* beta_ ); void set_unit(const double& v) { lat0 = v; } void snap_psipsi( + const LCAO_Orbitals &orb, double olm[], const int &job, ///<[in]0 for matrix element of either S or T, 1 for its derivatives const char &dtype, ///<[in] derivative type, 'S' for overlap, 'T' for kinetic energy, 'D' for descriptor in deepks @@ -48,6 +53,8 @@ class ORB_gen_tables void snap_psibeta( + const LCAO_Orbitals &orb, + const InfoNonlocal& infoNL_, double nlm[], const int& job/**<[in] job = 0 for vnl matrix elements, job = 1 for its derivatives*/, const ModuleBase::Vector3 &R1, @@ -66,12 +73,24 @@ class ORB_gen_tables const int &nspin, // mohan add 2021-05-07 const ModuleBase::ComplexArray &d_so, // mohan add 2021-04-25 const int &count_soc, // mohan add 2021-05-07 - int* index1_soc, // mohan add 2021-05-07 - int* index2_soc, // mohan add 2021-05-07 + const int* index1_soc, // mohan add 2021-05-07 + const int* index2_soc, // mohan add 2021-05-07 const int &nproj_in, // mohan add 2021-05-07 std::complex *nlm1=NULL, const int is=0)const; + void snap_psibeta_half( + const LCAO_Orbitals &orb, + const InfoNonlocal &infoNL_, + std::vector> &nlm, + const ModuleBase::Vector3 &R1, + const int &T1, + const int &L1, + const int &m1, + const int &N1, + const ModuleBase::Vector3 &R0, // The projector. + const int &T0, + const bool &calc_deri)const; // mohan add 2021-04-25); /// set as public because in hamilt_linear, /// we need to destroy the tables: SR,TR,NR /// after ionic optimization is done. diff --git a/source/module_orbital/ORB_read.cpp b/source/module_orbital/ORB_read.cpp index e6da347e702..c959927e470 100644 --- a/source/module_orbital/ORB_read.cpp +++ b/source/module_orbital/ORB_read.cpp @@ -21,11 +21,8 @@ LCAO_Orbitals::LCAO_Orbitals() { this->nchimax = 0;// this initialzied must specified this->Phi = new Numerical_Orbital[1]; - this->Beta = new Numerical_Nonlocal[1]; this->Alpha = new Numerical_Orbital[1]; - this->nproj = new int[1]; - this->nprojmax = 0; this->read_in_flag = false; this->dr_uniform = 0.001; @@ -35,9 +32,7 @@ LCAO_Orbitals::LCAO_Orbitals() LCAO_Orbitals::~LCAO_Orbitals() { delete[] Phi; - delete[] Beta; delete[] Alpha; - delete[] nproj; } #ifdef __MPI @@ -205,48 +200,6 @@ void LCAO_Orbitals::Read_Orbitals( } - //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - //~~~~~~~~~~~~~~~~~~~~~~ 2 ~~~~~~~~~~~~~~~~~~~~~~~~~ - // Read in non-local projector for each atom type. - // In fact this should be improved, - // the non-local projector should be transferred - // from .UPF file directly. - // mohan note 2011-03-04 - //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - delete[] this->Beta; - this->Beta = new Numerical_Nonlocal[ntype]; - - delete[] nproj; - this->nproj = new int[ntype]; - ModuleBase::GlobalFunc::ZEROS(nproj, ntype); - - this->nprojmax = 0; - - - // if true: read in the nonlocal file from file. - // if false: get nonlocal information from .upf or .vwr directly - bool readin_nonlocal = false; - - for(int it=0; itRead_NonLocal(it, this->nproj[it], my_rank); - } - else - { - this->Set_NonLocal(it, this->nproj[it]); - } -#endif - this->nprojmax = std::max(this->nprojmax, this->nproj[it]); - //caoyu add 2021-05-24 to reconstruct atom_arrange::set_sr_NL - this->rcutmax_Beta = std::max(this->rcutmax_Beta, this->Beta[it].get_rcut_max()); - } - - ofs_in << " max number of nonlocal projetors among all species is " << nprojmax << std::endl; //caoyu add 2021-3-16 ///>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> @@ -270,457 +223,7 @@ void LCAO_Orbitals::Read_Orbitals( } -#ifdef __NORMAL - -#else - -#include "../src_pw/global.h" -#include "../src_pw/soc.h" -// mohan add 2013-08-02 -// In order to get rid of the read in file .NONLOCAL. -void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) -{ - ModuleBase::TITLE("LCAO_Orbitals","Set_NonLocal"); - - // set a pointer - Atom* atom = &GlobalC::ucell.atoms[it]; - - // get the number of non-local projectors - n_projectors = atom->nbeta; - - const int nh = atom->nh;//zhengdy-soc - - // set the nonlocal projector objects - Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors]; - - ModuleBase::ComplexMatrix coefficient_D_nc_in(nh*2, nh*2);//zhengdy-soc - - if(!atom->has_so) - { - for(int p1 = 0; p1lll[p1]; - - // only keep the nonzero part. - int cut_mesh = atom->mesh; - for(int ir=atom->mesh-1; ir>=0; --ir) - { - if( abs( atom->betar(p1,ir) ) > 1.0e-10 ) - { - cut_mesh = ir; - break; - } - } - if(cut_mesh %2 == 0) ++cut_mesh; - -// std::cout << " cut_mesh=" << cut_mesh << std::endl; - double* beta_r = new double[cut_mesh]; - ModuleBase::GlobalFunc::ZEROS(beta_r, cut_mesh); - for(int ir=0; irbetar(p1,ir); - } - - tmpBeta_lm[p1].set_NL_proj( - atom->label, - it, //type - lnow, // angular momentum L - cut_mesh, // number of radial mesh - atom->rab, - atom->r, // radial mesh value (a.u.) - beta_r, - this->kmesh, - this->dk, - dr_uniform); // delta k mesh in reciprocal space - - tmpBeta_lm[p1].plot(GlobalV::MY_RANK); - - delete[] beta_r; - - } - - // mohan comment out 2021-04-26 - //ModuleBase::WARNING("LCAO_Orbitals::Set_NonLocal","bug in line "+TO_STRING(__LINE__)+", matrix ic>=nc"); - - - // Peize Lin add 2019-01-23 - this->Beta[it].set_type_info( - it, - atom->label, - atom->pp_type, - atom->lmax, - n_projectors, - tmpBeta_lm);//LiuXh 2016-01-14, 2016-07-19 - - // mohan add 2021-05-07 - atom->set_d_so(coefficient_D_nc_in,n_projectors,0,0); - } - else//added by zhengdy-soc - { - int lmaxkb = - 1; - for (int ibeta = 0; ibeta < atom->nbeta; ibeta++) - { - lmaxkb = max( lmaxkb, atom->lll[ibeta]); - } - Soc soc; - soc.rot_ylm(lmaxkb); - soc.fcoef.create(GlobalC::ucell.ntype, atom->nh, atom->nh); - - int ip1=0; - for(int p1 = 0; p1lll[p1]; - - const int l1 = atom->lll[p1]; - const double j1 = atom->jjj[p1]; - for(int m1=0; m1<2*l1+1; m1++) - { - int ip2=0; - for(int p2 = 0; p2lll[p2]; - const double j2 = atom->jjj[p2]; - for(int m2 = 0;m2<2*l2+1;m2++) - { - if(l1==l2 && fabs(j1-j2)<1e-7) - { - for(int is1=0;is1<2;is1++) - { - for(int is2=0;is2<2;is2++) - { - soc.set_fcoef(l1, l2, - is1, is2, - m1, m2, - j1, j2, - it, ip1, ip2); - coefficient_D_nc_in(ip1 + nh*is1, ip2 + nh*is2) = atom->dion(p1,p2) - * soc.fcoef(it, is1, is2, ip1, ip2); - if(p1 != p2) - { - soc.fcoef(it, is1, is2, ip1, ip2) = std::complex(0.0,0.0); - } - }// end is2 - }// end is1 - }// end l1==l2 - ip2++; - }// end m2 - }// end p2 - assert(ip2==nh); - ip1++; - }// end m1 - - // only keep the nonzero part. - int cut_mesh = atom->mesh; - for(int ir=atom->mesh-1; ir>=0; --ir) - { - if( abs( atom->betar(p1,ir) ) > 1.0e-10 ) - { - cut_mesh = ir; - break; - } - } - if(cut_mesh %2 == 0) - { - ++cut_mesh; - } - - double* beta_r = new double[cut_mesh]; - ModuleBase::GlobalFunc::ZEROS(beta_r, cut_mesh); - for(int ir=0; irbetar(p1,ir); - } - - tmpBeta_lm[p1].set_NL_proj( - atom->label, - it, //type - lnow, // angular momentum L - cut_mesh, // number of radial mesh - atom->rab, - atom->r, // radial mesh value (a.u.) - beta_r, - this->kmesh, - this->dk, - dr_uniform); // delta k mesh in reciprocal space - - tmpBeta_lm[p1].plot(GlobalV::MY_RANK); - - delete[] beta_r; - } - - assert(ip1==nh); - - this->Beta[it].set_type_info( - it, - atom->label, - atom->pp_type, - atom->lmax, - n_projectors, - tmpBeta_lm);//zhengdy-soc 2018-09-10 - - // mohan add 2021-05-07 - atom->set_d_so(coefficient_D_nc_in,n_projectors,nh,1); - - }//end if - - delete[] tmpBeta_lm; - - std::cout << " SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS" << std::endl; - return; -} - - -void LCAO_Orbitals::Read_NonLocal( - const int &it, - int &n_projectors, - const int &my_rank) -{ - ModuleBase::TITLE("LCAO_Orbitals","Read_NonLocal"); - - std::ifstream ifs; - - // mohan add 2010-09-08. - // check if the non-local pseudopotential file exist. - bool open = false; - if(my_rank==0) - { - ifs.open( this->nonlocal_file[it].c_str() ); - if(ifs) - { - open = true; - } - } -#ifdef __MPI - Parallel_Common::bcast_bool(open); -#endif - if(!open) - { - std::cout << " Non-local File : " << nonlocal_file[it] << std::endl; - ModuleBase::WARNING_QUIT("LCAO_Orbitals::Read_NonLocal","Can not find the NONLOCAL file."); - } - else - { -// GlobalV::ofs_running << " open nonLocal pseudopotential file: " << nonlocal_file[it] << std::endl; - } - - - std::string label; - std::string ps_type; - - // maximal lmax allowed in this calculation - int nlmax = 0; - - if(my_rank==0) - { - if(ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "
")) - { - ModuleBase::GlobalFunc::READ_VALUE(ifs, label); - ModuleBase::GlobalFunc::READ_VALUE(ifs, ps_type); - if(ps_type != "NC") - { - ModuleBase::WARNING_QUIT("LCAO_Orbitals::Read_NonLocal","Only available for NC nonlocal pseudopotential"); - } - ModuleBase::GlobalFunc::READ_VALUE(ifs, nlmax); -// std::cout << " " << label << " " << ps_type << " " << nlmax << std::endl; - assert(nlmax >= -1); - ModuleBase::GlobalFunc::SCAN_END(ifs,"
"); - } - } - -#ifdef __MPI - Parallel_Common::bcast_string(label); - Parallel_Common::bcast_string(ps_type); - Parallel_Common::bcast_int(nlmax); -#endif - - //mohan add 2012-06-09 - if( nlmax != -1 ) - { - bool find_lmax = false; - for(int ic=0; ic")) - { - //-------------------------------------- - // this parameter is very important!!! - //-------------------------------------- - ModuleBase::GlobalFunc::READ_VALUE(ifs, n_projectors); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"n_projectors",n_projectors); - - for (int p1 = 0; p1 < n_projectors; p1++) - { - for (int p2 = 0; p2 < n_projectors; p2++) - { - int L1_read, L2_read; - - ifs >> L1_read >> L2_read; - - assert(L1_read <= nlmax); - assert(L2_read <= nlmax); - - ifs >> coefficient_D_in(L1_read, L2_read); - -// GlobalV::ofs_running << " L1=" << L1_read << " L2=" << L2_read << " Coef=" << coefficient_D_in(L1_read,L2_read) << std::endl; - } - } - ModuleBase::GlobalFunc::SCAN_END(ifs,""); - } - } - -#ifdef __MPI - Parallel_Common::bcast_int(n_projectors); // mohan add 2010-12-20 -// Parallel_Common::bcast_double(coefficient_D_in.c, coefficient_D_in.nr * coefficient_D_in.nc); -#endif - - Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors]; - int* LfromBeta = new int[n_projectors]; - ModuleBase::GlobalFunc::ZEROS(LfromBeta, n_projectors); - - for(int p1 = 0; p1", 0)) - { - int iproj; - ModuleBase::GlobalFunc::READ_VALUE(ifs, iproj); - if(iproj!=p1) - { - std::cout << " iproj=" << iproj << " p1=" << p1 << std::endl; - ModuleBase::WARNING_QUIT("LCAO_Orbitals::Read_NonLocal","Check non-local projector index."); - } - - ModuleBase::GlobalFunc::READ_VALUE(ifs, LfromBeta[p1]); - assert( LfromBeta[p1] >= 0 ); - assert( LfromBeta[p1] <= nlmax ); - - ModuleBase::GlobalFunc::READ_VALUE(ifs, meshr_ps); - if(meshr_ps%2==0) - { - std::cout << " meshr_ps = " << meshr_ps << std::endl; - ModuleBase::WARNING_QUIT("LCAO_Orbitals::Read_NonLocal","meshr_ps must be odd!"); - } - } - else - { - ModuleBase::WARNING_QUIT("LCAO_Orbitals::Read_NonLocal"," doesn't match!"); - } - }// end my_rank==0 - -// OUT(GlobalV::ofs_running,"meshr_ps",meshr_ps); - -#ifdef __MPI - Parallel_Common::bcast_int(meshr_ps); - Parallel_Common::bcast_int(LfromBeta[p1]); -#endif - - double* radial_ps = new double[meshr_ps]; - double* rab_ps = new double[meshr_ps]; - double* beta_r = new double[meshr_ps]; - ModuleBase::GlobalFunc::ZEROS(radial_ps, meshr_ps); - ModuleBase::GlobalFunc::ZEROS(rab_ps, meshr_ps); - ModuleBase::GlobalFunc::ZEROS(beta_r, meshr_ps); - - if(my_rank==0) - { - for (int ir = 0; ir < meshr_ps; ir++) - { - ifs >> radial_ps[ir]; - ifs >> beta_r[ir]; - ifs >> rab_ps[ir]; - } - } - -#ifdef __MPI - Parallel_Common::bcast_double(radial_ps, meshr_ps); - Parallel_Common::bcast_double(beta_r, meshr_ps); - Parallel_Common::bcast_double(rab_ps, meshr_ps); -#endif - -// OUT(GlobalV::ofs_running,"radial_ps max",radial_ps[meshr_ps-1]); - -// std::cout << this->kmesh << std::endl; - tmpBeta_lm[p1].set_NL_proj( - label, - it, //type - LfromBeta[p1], //angular momentum L - meshr_ps, // number of radial mesh - rab_ps, - radial_ps,// radial mesh value(a.u.) - beta_r, - this->kmesh, - this->dk, - dr_uniform); // delta k mesh in reciprocal space - - tmpBeta_lm[p1].plot(my_rank); - - delete[] radial_ps; - delete[] rab_ps; - delete[] beta_r; - - if(my_rank==0) - { - ModuleBase::GlobalFunc::SCAN_END(ifs,""); - } - }// end projectors. - - this->Beta[it].set_type_info( - it, - label, - ps_type, - nlmax, - n_projectors, - tmpBeta_lm); - - ifs.close(); - - delete[] LfromBeta; - delete[] tmpBeta_lm; - - return; -} -#endif // end for Read and Set Nonlocal, mohan add 2021-04-26 //------------------------------------------------------- diff --git a/source/module_orbital/ORB_read.h b/source/module_orbital/ORB_read.h index 5f916175852..253ea0f3456 100644 --- a/source/module_orbital/ORB_read.h +++ b/source/module_orbital/ORB_read.h @@ -37,15 +37,6 @@ class LCAO_Orbitals const bool &force_flag, // mohan add 2021-05-07 const int& my_rank); // mohan add 2021-04-26 -#ifdef __NORMAL - -#else - /// in order to get rid of the .NONLOCAL file. - void Set_NonLocal(const int &it, int &n_projectors); - - /// read in the NONLOCAL projector from file. - void Read_NonLocal(const int& it, int &n_projectors, const int &my_rank); -#endif void Read_Descriptor( @@ -71,13 +62,10 @@ class LCAO_Orbitals //caoyu add 2021-05-24 const double& get_rcutmax_Phi(void) const { return rcutmax_Phi; } - const double& get_rcutmax_Beta(void) const { return rcutmax_Beta; } /// numerical atomic orbitals Numerical_Orbital* Phi; - /// nonlocal projectors (1-dimension array) - Numerical_Nonlocal* Beta; //caoyu add 2021-3-10 /// descriptor bases, saved as one-type atom orbital @@ -88,8 +76,6 @@ class LCAO_Orbitals double dk; double dR; double Rmax; - int *nproj; //mohan add 2010-12-19 - int nprojmax; // mohan add 2010-03-07 double dr_uniform; @@ -112,7 +98,6 @@ class LCAO_Orbitals int nchimax_d; //caoyu add 2021-03-17 double rcutmax_Phi; //caoyu add 2021-05-24 - double rcutmax_Beta; //caoyu add 2021-05-24 void read_orb_file( std::ofstream &ofs_in, diff --git a/source/module_orbital/ORB_table_alpha.cpp b/source/module_orbital/ORB_table_alpha.cpp index 03c36b44391..8443b629c60 100644 --- a/source/module_orbital/ORB_table_alpha.cpp +++ b/source/module_orbital/ORB_table_alpha.cpp @@ -220,7 +220,8 @@ void ORB_table_alpha::cal_S_PhiAlpha_R( } void ORB_table_alpha::init_Table_Alpha( - ModuleBase::Sph_Bessel_Recursive::D2 *pSB) + ModuleBase::Sph_Bessel_Recursive::D2 *pSB, + LCAO_Orbitals &orb) { ModuleBase::TITLE("ORB_table_alpha", "init_Table_Alpha"); ModuleBase::timer::tick("ORB_table_alpha", "init_Table_Alpha"); @@ -236,15 +237,15 @@ void ORB_table_alpha::init_Table_Alpha( // <1Phi|2Alpha> for (int T1 = 0; T1 < ntype; T1++) // type 1 is orbital { - const int Lmax1 = GlobalC::ORB.Phi[T1].getLmax(); - const int Lmax2 = GlobalC::ORB.Alpha[0].getLmax(); + const int Lmax1 = orb.Phi[T1].getLmax(); + const int Lmax2 = orb.Alpha[0].getLmax(); const int lmax_now = std::max(Lmax1, Lmax2); int L2plus1 = 2 * lmax_now + 1; //------------------------------------------------------------- // how many // here we count all possible psi with (L,N) index for type T1. //------------------------------------------------------------- - const int pairs_chi = GlobalC::ORB.Phi[T1].getTotal_nchi() * GlobalC::ORB.Alpha[0].getTotal_nchi(); + const int pairs_chi = orb.Phi[T1].getTotal_nchi() * orb.Alpha[0].getTotal_nchi(); if (pairs_chi == 0) { @@ -255,14 +256,14 @@ void ORB_table_alpha::init_Table_Alpha( this->Table_DSR[0][T1] = new double **[pairs_chi]; this->Table_DSR[1][T1] = new double **[pairs_chi]; - const double Rcut1 = GlobalC::ORB.Phi[T1].getRcut(); + const double Rcut1 = orb.Phi[T1].getRcut(); for (int L1 = 0; L1 < Lmax1 + 1; L1++) { - for (int N1 = 0; N1 < GlobalC::ORB.Phi[T1].getNchi(L1); N1++) + for (int N1 = 0; N1 < orb.Phi[T1].getNchi(L1); N1++) { for (int L2 = 0; L2 < Lmax2 + 1; L2++) { - for (int N2 = 0; N2 < GlobalC::ORB.Alpha[0].getNchi(L2); N2++) + for (int N2 = 0; N2 < orb.Alpha[0].getNchi(L2); N2++) { // get the second index. const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); @@ -271,8 +272,8 @@ void ORB_table_alpha::init_Table_Alpha( this->Table_DSR[0][T1][Opair] = new double *[L2plus1]; this->Table_DSR[1][T1][Opair] = new double *[L2plus1]; - const double Rcut1 = GlobalC::ORB.Phi[T1].getRcut(); - const double Rcut2 = GlobalC::ORB.Alpha[0].getRcut(); + const double Rcut1 = orb.Phi[T1].getRcut(); + const double Rcut2 = orb.Alpha[0].getRcut(); assert(Rcut1 > 0.0 && Rcut1 < 100); assert(Rcut2 > 0.0 && Rcut2 < 100); @@ -305,8 +306,8 @@ void ORB_table_alpha::init_Table_Alpha( this->cal_S_PhiAlpha_R( pSB, // mohan add 2021-03-06 L, - GlobalC::ORB.Phi[T1].PhiLN(L1, N1), - GlobalC::ORB.Alpha[0].PhiLN(L2, N2), // mohan update 2011-03-07 + orb.Phi[T1].PhiLN(L1, N1), + orb.Alpha[0].PhiLN(L2, N2), // mohan update 2011-03-07 rmesh, this->Table_DSR[0][T1][Opair][L], this->Table_DSR[1][T1][Opair][L]); @@ -323,22 +324,22 @@ void ORB_table_alpha::init_Table_Alpha( return; } -void ORB_table_alpha::Destroy_Table_Alpha(void) +void ORB_table_alpha::Destroy_Table_Alpha(LCAO_Orbitals &orb) { if (!destroy_nr) { return; } - const int ntype = GlobalC::ORB.get_ntype(); + const int ntype = orb.get_ntype(); for (int ir = 0; ir < 2; ir++) { for (int T1 = 0; T1 < ntype; T1++) { - const int Lmax1 = GlobalC::ORB.Phi[T1].getLmax(); - const int Lmax2 = GlobalC::ORB.Alpha[0].getLmax(); + const int Lmax1 = orb.Phi[T1].getLmax(); + const int Lmax2 = orb.Alpha[0].getLmax(); const int lmax_now = std::max(Lmax1, Lmax2); - const int pairs = GlobalC::ORB.Phi[T1].getTotal_nchi() * GlobalC::ORB.Alpha[0].getTotal_nchi(); + const int pairs = orb.Phi[T1].getTotal_nchi() * orb.Alpha[0].getTotal_nchi(); // mohan fix bug 2011-03-30 if (pairs == 0) @@ -362,7 +363,7 @@ void ORB_table_alpha::Destroy_Table_Alpha(void) return; } -void ORB_table_alpha::init_DS_2Lplus1(void) +void ORB_table_alpha::init_DS_2Lplus1(LCAO_Orbitals &orb) { ModuleBase::TITLE("Make_Overlap_Table", "init_DS_2Lplus1"); assert(this->ntype > 0); @@ -372,17 +373,17 @@ void ORB_table_alpha::init_DS_2Lplus1(void) int index = 0; for (int T1 = 0; T1 < ntype; T1++) { - this->DS_2Lplus1[T1] = max(GlobalC::ORB.Phi[T1].getLmax(), GlobalC::ORB.Alpha[0].getLmax()) * 2 + 1; + this->DS_2Lplus1[T1] = max(orb.Phi[T1].getLmax(), orb.Alpha[0].getLmax()) * 2 + 1; } return; } -void ORB_table_alpha::init_DS_Opair(void) +void ORB_table_alpha::init_DS_Opair(LCAO_Orbitals &orb) { - const int lmax = GlobalC::ORB.get_lmax(); - const int nchimax = GlobalC::ORB.get_nchimax(); - const int lmax_d = GlobalC::ORB.get_lmax_d(); - const int nchimax_d = GlobalC::ORB.get_nchimax_d(); + const int lmax = orb.get_lmax(); + const int nchimax = orb.get_nchimax(); + const int lmax_d = orb.get_lmax_d(); + const int nchimax_d = orb.get_nchimax_d(); assert(lmax + 1 > 0); assert(lmax_d + 1 > 0); assert(nchimax > 0); @@ -395,13 +396,13 @@ void ORB_table_alpha::init_DS_Opair(void) for (int T1 = 0; T1 < ntype; T1++) //alpha is not related to atom type ! { int index = 0; - for (int L1 = 0; L1 < GlobalC::ORB.Phi[T1].getLmax() + 1; L1++) + for (int L1 = 0; L1 < orb.Phi[T1].getLmax() + 1; L1++) { - for (int N1 = 0; N1 < GlobalC::ORB.Phi[T1].getNchi(L1); N1++) + for (int N1 = 0; N1 < orb.Phi[T1].getNchi(L1); N1++) { - for (int L2 = 0; L2 < GlobalC::ORB.Alpha[0].getLmax() + 1; L2++) + for (int L2 = 0; L2 < orb.Alpha[0].getLmax() + 1; L2++) { - for (int N2 = 0; N2 < GlobalC::ORB.Alpha[0].getNchi(L2); N2++) + for (int N2 = 0; N2 < orb.Alpha[0].getNchi(L2); N2++) { this->DS_Opair(T1, L1, L2, N1, N2) = index; ++index; @@ -415,7 +416,7 @@ void ORB_table_alpha::init_DS_Opair(void) /* //caoyu add 2021-03-20 -void ORB_table_alpha::print_Table_DSR(void) +void ORB_table_alpha::print_Table_DSR(LCAO_Orbitals &orb) { ModuleBase::TITLE("ORB_table_alpha", "print_Table_DSR"); NEW_PART("Overlap table S between lcao orbital and descriptor basis : S_{I_mu_alpha}"); @@ -431,15 +432,15 @@ void ORB_table_alpha::print_Table_DSR(void) for (int T1 = 0; T1 < this->ntype; T1++) //T1 { - const int Lmax1 = GlobalC::ORB.Phi[T1].getLmax(); - const int Lmax2 = GlobalC::ORB.Alpha[0].getLmax(); + const int Lmax1 = orb.Phi[T1].getLmax(); + const int Lmax2 = orb.Alpha[0].getLmax(); for (int L1 = 0; L1 < Lmax1 + 1; L1++) { - for (int N1 = 0; N1 < GlobalC::ORB.Phi[T1].getNchi(L1); N1++) + for (int N1 = 0; N1 < orb.Phi[T1].getNchi(L1); N1++) { for (int L2 = 0; L2 < Lmax2 + 1; L2++) { - for (int N2 = 0; N2 < GlobalC::ORB.Alpha[0].getNchi(L2); N2++) + for (int N2 = 0; N2 < orb.Alpha[0].getNchi(L2); N2++) { const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); //Opair //ofs < DS_2Lplus1[T1]; il++) { ofs << "L=" << il << endl; - const double Rcut1 = GlobalC::ORB.Phi[T1].getRcut(); - const double Rcut2 = GlobalC::ORB.Alpha[0].getRcut(); + const double Rcut1 = orb.Phi[T1].getRcut(); + const double Rcut2 = orb.Alpha[0].getRcut(); const int rmesh = this->get_rmesh(Rcut1, Rcut2); if (Table_DSR[0][T1][Opair][il][1]==0) //remain to be discussed diff --git a/source/module_orbital/ORB_table_alpha.h b/source/module_orbital/ORB_table_alpha.h index 8ee09d2efe5..62d5799a5ad 100644 --- a/source/module_orbital/ORB_table_alpha.h +++ b/source/module_orbital/ORB_table_alpha.h @@ -2,6 +2,7 @@ #define ORB_TABLE_ALPHA_H #include "ORB_atomic_lm.h" +#include "ORB_read.h" #include "../module_base/sph_bessel_recursive.h" //caoyu add 2021-03-17 @@ -27,17 +28,17 @@ class ORB_table_alpha /// O stands for orbitals. - void init_DS_Opair(void); + void init_DS_Opair(LCAO_Orbitals &orb); - void init_DS_2Lplus1(void); + void init_DS_2Lplus1(LCAO_Orbitals &orb); ModuleBase::IntArray DS_Opair; int *DS_2Lplus1; - void init_Table_Alpha(ModuleBase::Sph_Bessel_Recursive::D2 *pSB); + void init_Table_Alpha(ModuleBase::Sph_Bessel_Recursive::D2 *pSB, LCAO_Orbitals &orb); - void Destroy_Table_Alpha(void); + void Destroy_Table_Alpha(LCAO_Orbitals &orb); static int get_rmesh(const double &R1, const double &R2); diff --git a/source/module_orbital/ORB_table_beta.cpp b/source/module_orbital/ORB_table_beta.cpp index 06c8f08eb23..474fcf56df1 100644 --- a/source/module_orbital/ORB_table_beta.cpp +++ b/source/module_orbital/ORB_table_beta.cpp @@ -218,7 +218,11 @@ void ORB_table_beta::cal_VNL_PhiBeta_R( } -void ORB_table_beta::init_Table_Beta(ModuleBase::Sph_Bessel_Recursive::D2 *pSB) +void ORB_table_beta::init_Table_Beta( + ModuleBase::Sph_Bessel_Recursive::D2 *pSB, + const Numerical_Orbital* phi_, + const Numerical_Nonlocal* beta_, + const int* nproj_) { ModuleBase::TITLE("ORB_table_beta", "init_Table_Beta"); ModuleBase::timer::tick("ORB_table_beta", "init_Table_Beta"); @@ -236,14 +240,14 @@ void ORB_table_beta::init_Table_Beta(ModuleBase::Sph_Bessel_Recursive::D2 *pSB) { // Tpair: type std::pair. const int Tpair=this->NL_Tpair(T1,T2); - const int Lmax1 = GlobalC::ORB.Phi[T1].getLmax(); - const int NBeta = GlobalC::ORB.nproj[T2]; + const int Lmax1 = phi_[T1].getLmax(); + const int NBeta = nproj_[T2]; //------------------------------------------------------------- // how many // here we count all possible psi with (L,N) index for type T1. //------------------------------------------------------------- - const int pairs_chi = GlobalC::ORB.Phi[T1].getTotal_nchi() * NBeta; + const int pairs_chi = phi_[T1].getTotal_nchi() * NBeta; // CAUTION!!! // no matter nchi = 0 or NBeta = 0, @@ -256,18 +260,18 @@ void ORB_table_beta::init_Table_Beta(ModuleBase::Sph_Bessel_Recursive::D2 *pSB) const int T12_2Lplus1 = this->NL_L2plus1(T1,T2); - const double Rcut1 = GlobalC::ORB.Phi[T1].getRcut(); + const double Rcut1 = phi_[T1].getRcut(); for (int L1 = 0; L1 < Lmax1 + 1; L1++) { - for (int N1 = 0; N1 < GlobalC::ORB.Phi[T1].getNchi(L1); N1++) + for (int N1 = 0; N1 < phi_[T1].getNchi(L1); N1++) { // number of projectors. for (int nb = 0; nb < NBeta; nb ++) { - //const int L2 = GlobalC::ORB.Beta[T2].getL_Beta(nb); // mohan delete the variable 2021-05-07 - const int L2 = GlobalC::ORB.Beta[T2].Proj[nb].getL(); // mohan add 2021-05-07 + //const int L2 = beta_[T2].getL_Beta(nb); // mohan delete the variable 2021-05-07 + const int L2 = beta_[T2].Proj[nb].getL(); // mohan add 2021-05-07 - const double Rcut2 = GlobalC::ORB.Beta[T2].Proj[nb].getRcut(); + const double Rcut2 = beta_[T2].Proj[nb].getRcut(); const int Opair = this->NL_Opair(Tpair,L1,N1,nb); assert( Opair < pairs_chi ); @@ -302,13 +306,13 @@ void ORB_table_beta::init_Table_Beta(ModuleBase::Sph_Bessel_Recursive::D2 *pSB) continue; } - assert(nb < GlobalC::ORB.nproj[T2]); + assert(nb < nproj_[T2]); this->cal_VNL_PhiBeta_R( pSB, // mohan add 2021-03-06 L, - GlobalC::ORB.Phi[T1].PhiLN(L1,N1), - GlobalC::ORB.Beta[T2].Proj[nb], // mohan update 2011-03-07 + phi_[T1].PhiLN(L1,N1), + beta_[T2].Proj[nb], // mohan update 2011-03-07 rmesh, this->Table_NR[0][Tpair][Opair][L], this->Table_NR[1][Tpair][Opair][L]); @@ -327,11 +331,13 @@ void ORB_table_beta::init_Table_Beta(ModuleBase::Sph_Bessel_Recursive::D2 *pSB) } -void ORB_table_beta::Destroy_Table_Beta(LCAO_Orbitals &orb) +void ORB_table_beta::Destroy_Table_Beta( + const int& ntype, + const Numerical_Orbital* phi_, + const int* nproj_) { if(!destroy_nr) return; - const int ntype = orb.get_ntype(); for(int ir = 0; ir < 2; ir ++) { for(int T1=0; T1NL_Tpair(T1,T2); const int L2plus1 = this->NL_L2plus1(T1,T2); - const int pairs = orb.Phi[T1].getTotal_nchi() * orb.nproj[T2]; + const int pairs = phi_[T1].getTotal_nchi() * nproj_[T2]; // mohan fix bug 2011-03-30 if(pairs ==0) continue; @@ -362,7 +368,10 @@ void ORB_table_beta::Destroy_Table_Beta(LCAO_Orbitals &orb) } -void ORB_table_beta::init_NL_Tpair(void) +void ORB_table_beta::init_NL_Tpair( + const Numerical_Orbital* phi_, + const Numerical_Nonlocal* beta_ +) { ModuleBase::TITLE("ORB_table_beta","init_NL_index"); assert(ntype>0); @@ -382,7 +391,7 @@ void ORB_table_beta::init_NL_Tpair(void) // the std::pair < psi | beta > // be careful! This is not a symmetry matrix. - this->NL_L2plus1(T1,T0) = std::max(GlobalC::ORB.Phi[T1].getLmax(), GlobalC::ORB.Beta[T0].getLmax() )*2+1; + this->NL_L2plus1(T1,T0) = std::max(phi_[T1].getLmax(), beta_[T0].getLmax() )*2+1; // there are special situations: // for example, two H atom without projector. @@ -402,11 +411,13 @@ void ORB_table_beta::init_NL_Tpair(void) -void ORB_table_beta::init_NL_Opair(LCAO_Orbitals &orb) +void ORB_table_beta::init_NL_Opair( + LCAO_Orbitals &orb, + const int nprojmax, + const int* nproj) { const int lmax = orb.get_lmax(); const int nchimax = orb.get_nchimax(); - const int nprojmax = orb.nprojmax; // may have bug if we use all H! if( nprojmax == 0) @@ -433,7 +444,7 @@ void ORB_table_beta::init_NL_Opair(LCAO_Orbitals &orb) { // notice !! T0 must be Beta( Nonlocal projector) // mohan update 2011-03-07 - for(int ip=0; ipget_rmesh( Rcut1, Rcut2); assert( rmesh < this->Rmesh ); -/* +#ifdef __ORBITAL std::stringstream ss1; ss1 << "./Table_SR0"; std::string command1 = "test -d " + ss1.str() + " || mkdir " + ss1.str(); @@ -479,7 +479,7 @@ void ORB_table_phi::init_Table( ss2 << "./Table_TR0"; std::string command2 = "test -d " + ss2.str() + " || mkdir " + ss2.str(); std::system( command2.c_str() ); -*/ +#endif for (int L1 = 0; L1 < Lmax1 + 1; L1++) { for (int N1 = 0; N1 < orb.Phi[T1].getNchi(L1); N1++) @@ -616,16 +616,18 @@ void ORB_table_phi::init_Table( break; } } -/* +#ifdef __ORBITAL + int plot_length = 20; + std::stringstream ss_sr; ss_sr << "Table_SR0/"< or cal_Lmax_Phi(Lmax,orb); - cal_Lmax_Beta(Lmax,orb); + cal_Lmax_Beta(Lmax,orb, beta_); //use 2lmax+1 in dS Lmax_used = 2*Lmax + 1; break; @@ -880,11 +883,12 @@ void ORB_table_phi::init_Table_Spherical_Bessel ( int &Lmax_used, int &Lmax, const int &Lmax_exx, - const LCAO_Orbitals &orb) + const LCAO_Orbitals &orb, + const Numerical_Nonlocal* beta_) { ModuleBase::TITLE("ORB_table_phi", "init_Table_Spherical_Bessel"); - this->init_Lmax (orb_num,mode,Lmax_used,Lmax,Lmax_exx,orb); // Peize Lin add 2016-01-26 + this->init_Lmax (orb_num,mode,Lmax_used,Lmax,Lmax_exx,orb, beta_); // Peize Lin add 2016-01-26 for( auto & sb : ModuleBase::Sph_Bessel_Recursive_Pool::D2::sb_pool ) { diff --git a/source/module_orbital/ORB_table_phi.h b/source/module_orbital/ORB_table_phi.h index 1570f985bc5..e43859adb3f 100644 --- a/source/module_orbital/ORB_table_phi.h +++ b/source/module_orbital/ORB_table_phi.h @@ -60,7 +60,8 @@ class ORB_table_phi int &Lmax_used, int &Lmax, const int &Lmax_exx, - const LCAO_Orbitals &orb) const; + const LCAO_Orbitals &orb, + const Numerical_Nonlocal* beta_) const; void init_Table_Spherical_Bessel( const int orb_num, @@ -68,7 +69,8 @@ class ORB_table_phi int &Lmax_used, int &Lmax, const int &Lmax_exx, - const LCAO_Orbitals &orb); + const LCAO_Orbitals &orb, + const Numerical_Nonlocal* beta_); //Wenfei 2021-8-26, plot table elements against R void plot_table( diff --git a/source/module_symmetry/run_symmetry.cpp b/source/module_symmetry/run_symmetry.cpp index 90afe787b3b..7abc2fba412 100644 --- a/source/module_symmetry/run_symmetry.cpp +++ b/source/module_symmetry/run_symmetry.cpp @@ -28,7 +28,7 @@ void calculate() { //std::ofstream ofs("log.txt"); std::ofstream ofs_running("log.txt"); - std::ofstream ofs("useless.txt"); + //std::ofstream ofs("useless.txt"); std::ofstream ofs_warning("warning.txt"); std::ifstream ifs("INPUT"); UnitCell_pseudo ucell; @@ -39,8 +39,6 @@ void calculate() output out; ucell.setup_cell_classic( "STRU", - out, - ofs, ofs_running, ofs_warning); std::cout << "set up cell classic done." << std::endl; diff --git a/source/module_symmetry/symm_other.cpp b/source/module_symmetry/symm_other.cpp index bea03ecc56d..d8ad5e8a109 100644 --- a/source/module_symmetry/symm_other.cpp +++ b/source/module_symmetry/symm_other.cpp @@ -56,28 +56,28 @@ void Symm_Other::print1(const int &ibrav, const double *cel_const, std::ofstream else if(ibrav==9) { ModuleBase::GlobalFunc::OUT(ofs_running,"BRAVAIS","BODY CENTERED ORTHORHOMBIC CELL"); - ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTAddNT A",cel_const[0]); + ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTANT A",cel_const[0]); ModuleBase::GlobalFunc::OUT(ofs_running,"B/A RATIO",cel_const[1]); ModuleBase::GlobalFunc::OUT(ofs_running,"C/A RATIO",cel_const[2]); } else if(ibrav==10) { ModuleBase::GlobalFunc::OUT(ofs_running,"BRAVAIS","FACE CENTERED ORTHORHOMBIC CELL"); - ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTAddNT A",cel_const[0]); + ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTANT A",cel_const[0]); ModuleBase::GlobalFunc::OUT(ofs_running,"B/A RATIO",cel_const[1]); ModuleBase::GlobalFunc::OUT(ofs_running,"C/A RATIO",cel_const[2]); } else if(ibrav==11) { ModuleBase::GlobalFunc::OUT(ofs_running,"BRAVAIS","BASE CENTERED ORTHORHOMBIC CELL"); - ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTAddNT A",cel_const[0]); + ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTANT A",cel_const[0]); ModuleBase::GlobalFunc::OUT(ofs_running,"B/A RATIO",cel_const[1]); ModuleBase::GlobalFunc::OUT(ofs_running,"C/A RATIO",cel_const[2]); } else if(ibrav==12) { ModuleBase::GlobalFunc::OUT(ofs_running,"BRAVAIS","SIMPLE MONOLINIC CELL"); - ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTAddNT A",cel_const[0]); + ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTANT A",cel_const[0]); ModuleBase::GlobalFunc::OUT(ofs_running,"B/A RATIO",cel_const[1]); ModuleBase::GlobalFunc::OUT(ofs_running,"C/A RATIO",cel_const[2]); ModuleBase::GlobalFunc::OUT(ofs_running,"COS(BETA)",cel_const[4]); @@ -85,7 +85,7 @@ void Symm_Other::print1(const int &ibrav, const double *cel_const, std::ofstream else if(ibrav==13) { ModuleBase::GlobalFunc::OUT(ofs_running,"BRAVAIS","BASED CENTERED MONOLINIC CELL"); - ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTAddNT A",cel_const[0]); + ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTANT A",cel_const[0]); ModuleBase::GlobalFunc::OUT(ofs_running,"B/A RATIO",cel_const[1]); ModuleBase::GlobalFunc::OUT(ofs_running,"C/A RATIO",cel_const[2]); ModuleBase::GlobalFunc::OUT(ofs_running,"COS(BETA)",cel_const[4]); @@ -93,7 +93,7 @@ void Symm_Other::print1(const int &ibrav, const double *cel_const, std::ofstream else if(ibrav==14) { ModuleBase::GlobalFunc::OUT(ofs_running,"BRAVAIS","TRICLINIC CELL"); - ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTAddNT A",cel_const[0]); + ModuleBase::GlobalFunc::OUT(ofs_running,"LATTICE CONSTANT A",cel_const[0]); ModuleBase::GlobalFunc::OUT(ofs_running,"B/A RATIO",cel_const[1]); ModuleBase::GlobalFunc::OUT(ofs_running,"C/A RATIO",cel_const[2]); ModuleBase::GlobalFunc::OUT(ofs_running,"COS(ALPHA)",cel_const[3]); diff --git a/source/run_lcao.cpp b/source/run_lcao.cpp index 203a980b5b9..55ce9055b8f 100644 --- a/source/run_lcao.cpp +++ b/source/run_lcao.cpp @@ -22,7 +22,11 @@ void Run_lcao::lcao_line(void) // Setup the unitcell. // improvement: a) separating the first reading of the atom_card and subsequent // cell relaxation. b) put GlobalV::NLOCAL and GlobalV::NBANDS as input parameters +#ifdef __LCAO + GlobalC::ucell.setup_cell( GlobalC::ORB, GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); +#else GlobalC::ucell.setup_cell( GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); +#endif if(INPUT.test_just_neighbor) { //test_search_neighbor(); @@ -30,7 +34,7 @@ void Run_lcao::lcao_line(void) GlobalV::ofs_running, GlobalV::OUT_LEVEL, GlobalC::ORB.get_rcutmax_Phi(), - GlobalC::ORB.get_rcutmax_Beta(), + GlobalC::ucell.infoNL.get_rcutmax_Beta(), GlobalV::GAMMA_ONLY_LOCAL); atom_arrange::search( @@ -76,10 +80,8 @@ void Run_lcao::lcao_line(void) // * reading the localized orbitals/projectors // * construct the interpolation tables. - - GlobalC::LOWF.orb_con.set_orb_tables( + GlobalC::LOWF.orb_con.read_orb_first( GlobalV::ofs_running, - GlobalC::UOT, GlobalC::ORB, GlobalC::ucell.ntype, GlobalC::ucell.lmax, @@ -87,12 +89,28 @@ void Run_lcao::lcao_line(void) INPUT.lcao_dk, INPUT.lcao_dr, INPUT.lcao_rmax, - GlobalC::ucell.lat0, INPUT.out_descriptor, INPUT.out_r_matrix, - Exx_Abfs::Lmax, GlobalV::FORCE, GlobalV::MY_RANK); + + GlobalC::ucell.infoNL.setupNonlocal( + GlobalC::ucell.ntype, + GlobalC::ucell.atoms, + GlobalV::ofs_running, + GlobalC::ORB + ); + + GlobalC::LOWF.orb_con.set_orb_tables( + GlobalV::ofs_running, + GlobalC::UOT, + GlobalC::ORB, + GlobalC::ucell.lat0, + INPUT.out_descriptor, + Exx_Abfs::Lmax, + GlobalC::ucell.infoNL.nprojmax, + GlobalC::ucell.infoNL.nproj, + GlobalC::ucell.infoNL.Beta); // * allocate H and S matrices according to computational resources // * set the 'trace' between local H/S and global H/S diff --git a/source/run_pw.cpp b/source/run_pw.cpp index 908e81fea5d..140fb862e9f 100644 --- a/source/run_pw.cpp +++ b/source/run_pw.cpp @@ -23,7 +23,11 @@ void Run_pw::plane_wave_line(void) // Setup the unitcell. // improvement: a) separating the first reading of the atom_card and subsequent // cell relaxation. b) put GlobalV::NLOCAL and GlobalV::NBANDS as input parameters +#ifdef __LCAO + GlobalC::ucell.setup_cell( GlobalC::ORB, GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); +#else GlobalC::ucell.setup_cell( GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); +#endif //GlobalC::ucell.setup_cell( GlobalV::global_pseudo_dir , GlobalV::global_atom_card , GlobalV::ofs_running, GlobalV::NLOCAL, GlobalV::NBANDS); // setup GlobalV::NBANDS diff --git a/source/src_io/cal_r_overlap_R.cpp b/source/src_io/cal_r_overlap_R.cpp index d2fadeda058..40361d774f3 100644 --- a/source/src_io/cal_r_overlap_R.cpp +++ b/source/src_io/cal_r_overlap_R.cpp @@ -61,7 +61,7 @@ void cal_r_overlap_R::init() GlobalC::ORB.get_dR(),// delta R, for making radial table GlobalC::ORB.get_dk()); // delta k, for integration in k space - MOT.init_Table_Spherical_Bessel (2, 3, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB); + MOT.init_Table_Spherical_Bessel (2, 3, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); ModuleBase::Ylm::set_coefficients(); diff --git a/source/src_io/energy_dos.cpp b/source/src_io/energy_dos.cpp index d8a13799501..d0b2a5fb78a 100644 --- a/source/src_io/energy_dos.cpp +++ b/source/src_io/energy_dos.cpp @@ -334,7 +334,7 @@ void energy::perform_dos(void) GlobalV::ofs_running, GlobalV::OUT_LEVEL, GlobalC::ORB.get_rcutmax_Phi(), - GlobalC::ORB.get_rcutmax_Beta(), + GlobalC::ucell.infoNL.get_rcutmax_Beta(), GlobalV::GAMMA_ONLY_LOCAL); atom_arrange::search( @@ -346,27 +346,42 @@ void energy::perform_dos(void) GlobalV::test_atom_input);//qifeng-2019-01-21 // mohan update 2021-04-16 + GlobalC::LOWF.orb_con.read_orb_first( + GlobalV::ofs_running, + GlobalC::ORB, + GlobalC::ucell.ntype, + GlobalC::ucell.lmax, + INPUT.lcao_ecut, + INPUT.lcao_dk, + INPUT.lcao_dr, + INPUT.lcao_rmax, + INPUT.out_descriptor, + INPUT.out_r_matrix, + GlobalV::FORCE, + GlobalV::MY_RANK); + + GlobalC::ucell.infoNL.setupNonlocal( + GlobalC::ucell.ntype, + GlobalC::ucell.atoms, + GlobalV::ofs_running, + GlobalC::ORB + ); + GlobalC::LOWF.orb_con.set_orb_tables( - GlobalV::ofs_running, - GlobalC::UOT, - GlobalC::ORB, - GlobalC::ucell.ntype, - GlobalC::ucell.lmax, - INPUT.lcao_ecut, - INPUT.lcao_dk, - INPUT.lcao_dr, - INPUT.lcao_rmax, - GlobalC::ucell.lat0, - INPUT.out_descriptor, - INPUT.out_r_matrix, - Exx_Abfs::Lmax, - GlobalV::FORCE, - GlobalV::MY_RANK); + GlobalV::ofs_running, + GlobalC::UOT, + GlobalC::ORB, + GlobalC::ucell.lat0, + INPUT.out_descriptor, + Exx_Abfs::Lmax, + GlobalC::ucell.infoNL.nprojmax, + GlobalC::ucell.infoNL.nproj, + GlobalC::ucell.infoNL.Beta); GlobalC::LM.allocate_HS_R(GlobalC::LNNR.nnr); GlobalC::LM.zeros_HSR('S', GlobalC::LNNR.nnr); GlobalC::UHM.genH.calculate_S_no(); - GlobalC::UHM.genH.build_ST_new('S', false); + GlobalC::UHM.genH.build_ST_new('S', false, GlobalC::ucell); std::vector Mulk; Mulk.resize(1); Mulk[0].create(GlobalC::ParaO.ncol,GlobalC::ParaO.nrow); @@ -450,7 +465,7 @@ void energy::perform_dos(void) GlobalV::test_atom_input); #endif // mohan update 2021-02-10 - GlobalC::LOWF.orb_con.clear_after_ions(GlobalC::UOT, GlobalC::ORB, INPUT.out_descriptor); + GlobalC::LOWF.orb_con.clear_after_ions(GlobalC::UOT, GlobalC::ORB, INPUT.out_descriptor, GlobalC::ucell.infoNL.nproj); }//else MPI_Reduce(pdosk[is].c, pdos[is].c , NUM , MPI_DOUBLE , MPI_SUM, 0, MPI_COMM_WORLD); @@ -676,7 +691,7 @@ void energy::perform_dos(void) //---------------------------------------------------------- //double b = INPUT.b_coef; - double b = bcoeff; + double b = sqrt(2.0)*bcoeff; for(int i=0;iprint_force("OVERLAP FORCE",foverlap,1,ry); - f_pw.print("OVERLAP FORCE", fcs,0); + f_pw.print("OVERLAP FORCE", foverlap,0); // this->print_force("TVNL_DPHI force",ftvnl_dphi,GlobalV::TEST_FORCE); // this->print_force("VNL_DBETA force",fvnl_dbeta,GlobalV::TEST_FORCE); //this->print_force("T_VNL FORCE",ftvnl,1,ry); - f_pw.print("T_VNL FORCE", fcs,0); - f_pw.print("VL_dPHI FORCE", fcs,0); + f_pw.print("T_VNL FORCE", ftvnl,0); + f_pw.print("VL_dPHI FORCE", fvl_dphi,0); //this->print_force("VL_dPHI FORCE",fvl_dphi,1,ry); //this->print_force("VL_dVL FORCE",fvl_dvl,1,ry); - f_pw.print("VL_dVL FORCE", fcs,0); - f_pw.print("EWALD FORCE", fcs,0); + f_pw.print("VL_dVL FORCE", fvl_dvl,0); + f_pw.print("EWALD FORCE", fewalds,0); // this->print_force("VLOCAL FORCE",fvlocal,GlobalV::TEST_FORCE); //this->print_force("EWALD FORCE",fewalds,1,ry); - f_pw.print("NLCC FORCE", fcs,0); - f_pw.print("SCC FORCE", fcs,0); + f_pw.print("NLCC FORCE", fcc,0); + f_pw.print("SCC FORCE", fscc,0); //this->print_force("NLCC FORCE",fcc,1,ry); //this->print_force("SCC FORCE",fscc,1,ry); //------------------------------- @@ -344,12 +343,12 @@ void Force_Stress_LCAO::getForceStress( //------------------------------- if(GlobalV::EFIELD) { - f_pw.print("EFIELD FORCE", fcs,0); + f_pw.print("EFIELD FORCE", fefield,0); //this->print_force("EFIELD FORCE",fefield,1,ry); } if(GlobalC::vdwd2_para.flag_vdwd2||GlobalC::vdwd3_para.flag_vdwd3) { - f_pw.print("VDW FORCE", fcs,0); + f_pw.print("VDW FORCE", force_vdw,0); //this->print_force("VDW FORCE",force_vdw,1,ry); } #ifdef __DEEPKS diff --git a/source/src_lcao/FORCE_gamma.cpp b/source/src_lcao/FORCE_gamma.cpp index 1bb59315672..385022276ff 100644 --- a/source/src_lcao/FORCE_gamma.cpp +++ b/source/src_lcao/FORCE_gamma.cpp @@ -34,7 +34,14 @@ void Force_LCAO_gamma::ftable_gamma ( if(INPUT.new_dm>0) { this->cal_ftvnl_dphi(GlobalC::LOC.wfc_dm_2d.dm_gamma, isforce, isstress, ftvnl_dphi, stvnl_dphi); - this->cal_fvnl_dbeta(GlobalC::LOC.wfc_dm_2d.dm_gamma, isforce, isstress, fvnl_dbeta, svnl_dbeta); + if(GlobalV::NSPIN==4) + { + this->cal_fvnl_dbeta(GlobalC::LOC.wfc_dm_2d.dm_gamma, isforce, isstress, fvnl_dbeta, svnl_dbeta); + } + else + { + this->cal_fvnl_dbeta_new(GlobalC::LOC.wfc_dm_2d.dm_gamma, isforce, isstress, fvnl_dbeta, svnl_dbeta); + } this->cal_fvl_dphi(GlobalC::LOC.wfc_dm_2d.dm_gamma, isforce, isstress, fvl_dphi, svl_dphi); //quxin added for DFT+U @@ -55,7 +62,14 @@ void Force_LCAO_gamma::ftable_gamma ( ModuleBase::timer::tick("Force_LCAO_gamma","cal_dm_grid"); this->cal_ftvnl_dphi(dm2d, isforce, isstress, ftvnl_dphi, stvnl_dphi); - this->cal_fvnl_dbeta(dm2d, isforce, isstress, fvnl_dbeta, svnl_dbeta); + if(GlobalV::NSPIN==4) + { + this->cal_fvnl_dbeta(dm2d, isforce, isstress, fvnl_dbeta, svnl_dbeta); + } + else + { + this->cal_fvnl_dbeta_new(dm2d, isforce, isstress, fvnl_dbeta, svnl_dbeta); + } //quxin added for DFT+U if(INPUT.dft_plus_u) GlobalC::dftu.force_stress(); @@ -136,7 +150,7 @@ void Force_LCAO_gamma::allocate_gamma(void) //calculate dS in LCAO basis // tips: build_ST_new --> GlobalC::ParaO.set_force //ModuleBase::timer::tick("Force_LCAO_gamma","build_S_new"); - GlobalC::UHM.genH.build_ST_new ('S', cal_deri); + GlobalC::UHM.genH.build_ST_new ('S', cal_deri, GlobalC::ucell); //ModuleBase::timer::tick("Force_LCAO_gamma","build_S_new"); ModuleBase::Memory::record("force_lo", "dS", GlobalC::ParaO.nloc*3, "double"); @@ -154,7 +168,7 @@ void Force_LCAO_gamma::allocate_gamma(void) //calculate dT //calculate T + VNL(P1) in LCAO basis //ModuleBase::timer::tick("Force_LCAO_gamma","build_T_new"); - GlobalC::UHM.genH.build_ST_new ('T', cal_deri); + GlobalC::UHM.genH.build_ST_new ('T', cal_deri, GlobalC::ucell); //ModuleBase::timer::tick("Force_LCAO_gamma","build_T_new"); //test_gamma(GlobalC::LM.DHloc_fixed_x, "dHloc_fixed_x T part"); diff --git a/source/src_lcao/FORCE_gamma.h b/source/src_lcao/FORCE_gamma.h index c67721080d6..64f24ad2a05 100644 --- a/source/src_lcao/FORCE_gamma.h +++ b/source/src_lcao/FORCE_gamma.h @@ -85,6 +85,20 @@ class Force_LCAO_gamma ModuleBase::matrix& fvnl_dbeta, ModuleBase::matrix& svnl_dbeta); + void cal_fvnl_dbeta_new( + ModuleBase::matrix& dm2d, + const bool isforce, + const bool isstress, + ModuleBase::matrix& fvnl_dbeta, + ModuleBase::matrix& svnl_dbeta); + + void cal_fvnl_dbeta_new( + const std::vector &dm2d, + const bool isforce, + const bool isstress, + ModuleBase::matrix& fvnl_dbeta, + ModuleBase::matrix& svnl_dbeta); + //------------------------------------------- // forces related to local pseudopotentials //------------------------------------------- diff --git a/source/src_lcao/FORCE_gamma_tvnl.cpp b/source/src_lcao/FORCE_gamma_tvnl.cpp index 7cf72210e27..cde4264996b 100644 --- a/source/src_lcao/FORCE_gamma_tvnl.cpp +++ b/source/src_lcao/FORCE_gamma_tvnl.cpp @@ -1,5 +1,6 @@ #include "FORCE_gamma.h" #include "../src_pw/global.h" +#include void Force_LCAO_gamma::cal_ftvnl_dphi( @@ -63,7 +64,443 @@ void Force_LCAO_gamma::cal_ftvnl_dphi( return; } +void Force_LCAO_gamma::cal_fvnl_dbeta_new( + ModuleBase::matrix& dm2d, + const bool isforce, + const bool isstress, + ModuleBase::matrix& fvnl_dbeta, + ModuleBase::matrix& svnl_dbeta) +{ + ModuleBase::TITLE("Force_LCAO_gamma","cal_fvnl_dbeta_new"); + ModuleBase::timer::tick("Force_LCAO_gamma","cal_fvnl_dbeta_new"); + + double r0[3]; + double r1[3]; + + for(int iat=0; iat tau0 = GlobalC::ucell.atoms[it].tau[ia]; + //find ajacent atom of atom ia + //GlobalC::GridD.Find_atom( GlobalC::ucell.atoms[it].tau[ia] ); + GlobalC::GridD.Find_atom(GlobalC::ucell, GlobalC::ucell.atoms[it].tau[ia] ,it, ia); + const double Rcut_Beta = GlobalC::ucell.infoNL.Beta[it].get_rcut_max(); + + std::vector>>> nlm_tot; + nlm_tot.resize(GlobalC::GridD.getAdjacentNum()+1); //this saves and + +//Step 1 : Calculate and save and + for (int ad1 =0 ; ad1 < GlobalC::GridD.getAdjacentNum()+1; ad1++) + { + const int T1 = GlobalC::GridD.getType (ad1); + const Atom* atom1 = &GlobalC::ucell.atoms[T1]; + const int I1 = GlobalC::GridD.getNatom (ad1); + const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); + const ModuleBase::Vector3 tau1 = GlobalC::GridD.getAdjacentTau (ad1); + const double Rcut_AO1 = GlobalC::ORB.Phi[T1].getRcut(); + + nlm_tot[ad1].clear(); + + const double dist1 = (tau1-tau0).norm() * GlobalC::ucell.lat0; + if (dist1 > Rcut_Beta + Rcut_AO1) + { + continue; + } + + for (int iw1=0; iw1> nlm; + + GlobalC::UOT.snap_psibeta_half( + GlobalC::ORB, + GlobalC::ucell.infoNL, + nlm, tau1, T1, + atom1->iw2l[ iw1 ], // L1 + atom1->iw2m[ iw1 ], // m1 + atom1->iw2n[ iw1 ], // N1 + GlobalC::ucell.atoms[T0].tau[I0], T0, 1); //R0,T0 + + assert(nlm.size()==4); + nlm_tot[ad1].insert({iw1,nlm}); + } + }//ad + +//Step 2 : sum to get beta + for (int ad1=0; ad1 tau1 = GlobalC::GridD.getAdjacentTau (ad1); + const double Rcut_AO1 = GlobalC::ORB.Phi[T1].getRcut(); + + for (int ad2=0; ad2 < GlobalC::GridD.getAdjacentNum()+1 ; ad2++) + { + const int T2 = GlobalC::GridD.getType (ad2); + const Atom* atom2 = &GlobalC::ucell.atoms[T2]; + const int I2 = GlobalC::GridD.getNatom (ad2); + const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); + const ModuleBase::Vector3 tau2 = GlobalC::GridD.getAdjacentTau (ad2); + const double Rcut_AO2 = GlobalC::ORB.Phi[T2].getRcut(); + + const double dist1 = (tau1-tau0).norm() * GlobalC::ucell.lat0; + const double dist2 = (tau2-tau0).norm() * GlobalC::ucell.lat0; + if(isstress) + { + r1[0] = ( tau1.x - tau0.x) ; + r1[1] = ( tau1.y - tau0.y) ; + r1[2] = ( tau1.z - tau0.z) ; + r0[0] = ( tau2.x - tau0.x) ; + r0[1] = ( tau2.y - tau0.y) ; + r0[2] = ( tau2.z - tau0.z) ; + } + + if (dist1 > Rcut_Beta + Rcut_AO1 + || dist2 > Rcut_Beta + Rcut_AO2) + { + continue; + } + + for (int iw1=0; iw1 nlm1 = nlm_tot[ad1][iw1][0]; + std::vector> nlm2; + nlm2.resize(3); + for(int i=0;i<3;i++) + { + nlm2[i] = nlm_tot[ad2][iw2][i+1]; + } + + assert(nlm1.size()==nlm2[0].size()); + const int nproj = GlobalC::ucell.infoNL.nproj[T0]; + int ib = 0; + for (int nb = 0; nb < nproj; nb++) + { + const int L0 = GlobalC::ucell.infoNL.Beta[T0].Proj[nb].getL(); + for(int m=0;m<2*L0+1;m++) + { + for(int ir=0;ir<3;ir++) + { + nlm[ir] += nlm2[ir][ib]*nlm1[ib]*GlobalC::ucell.atoms[T0].dion(nb,nb); + } + ib+=1; + } + } + assert(ib==nlm1.size()); + + if(isstress) + { + nlm1 = nlm_tot[ad2][iw2][0]; + for(int i=0;i<3;i++) + { + nlm2[i] = nlm_tot[ad1][iw1][i+1]; + } + + assert(nlm1.size()==nlm2[0].size()); + + const int nproj = GlobalC::ucell.infoNL.nproj[T0]; + int ib = 0; + for (int nb = 0; nb < nproj; nb++) + { + const int L0 = GlobalC::ucell.infoNL.Beta[T0].Proj[nb].getL(); + for(int m=0;m<2*L0+1;m++) + { + for(int ir=0;ir<3;ir++) + { + nlm_t[ir] += nlm2[ir][ib]*nlm1[ib]*GlobalC::ucell.atoms[T0].dion(nb,nb); + } + ib+=1; + } + } + assert(ib==nlm1.size()); + } + + const int index = iw1_local * GlobalC::ParaO.ncol + iw2_local; + + // dbeta is minus, that's consistent. + // only one projector for each atom force. + + double sum = 0.0; + for(int is=0; is &dm2d, + const bool isforce, + const bool isstress, + ModuleBase::matrix& fvnl_dbeta, + ModuleBase::matrix& svnl_dbeta) +{ + ModuleBase::TITLE("Force_LCAO_gamma","cal_fvnl_dbeta_new"); + ModuleBase::timer::tick("Force_LCAO_gamma","cal_fvnl_dbeta_new"); + + double r0[3]; + double r1[3]; + + for(int iat=0; iat tau0 = GlobalC::ucell.atoms[it].tau[ia]; + //find ajacent atom of atom ia + //GlobalC::GridD.Find_atom( GlobalC::ucell.atoms[it].tau[ia] ); + GlobalC::GridD.Find_atom(GlobalC::ucell, tau0 ,it, ia); + const double Rcut_Beta = GlobalC::ucell.infoNL.Beta[it].get_rcut_max(); + + std::vector>>> nlm_tot; + nlm_tot.resize(GlobalC::GridD.getAdjacentNum()+1); //this saves and + +//Step 1 : Calculate and save and + for (int ad1 =0 ; ad1 < GlobalC::GridD.getAdjacentNum()+1; ad1++) + { + const int T1 = GlobalC::GridD.getType (ad1); + const Atom* atom1 = &GlobalC::ucell.atoms[T1]; + const int I1 = GlobalC::GridD.getNatom (ad1); + const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); + const ModuleBase::Vector3 tau1 = GlobalC::GridD.getAdjacentTau (ad1); + const double Rcut_AO1 = GlobalC::ORB.Phi[T1].getRcut(); + + nlm_tot[ad1].clear(); + + const double dist1 = (tau1-tau0).norm() * GlobalC::ucell.lat0; + if (dist1 > Rcut_Beta + Rcut_AO1) + { + continue; + } + + for (int iw1=0; iw1> nlm; + + GlobalC::UOT.snap_psibeta_half( + GlobalC::ORB, + GlobalC::ucell.infoNL, + nlm, tau1, T1, + atom1->iw2l[ iw1 ], // L1 + atom1->iw2m[ iw1 ], // m1 + atom1->iw2n[ iw1 ], // N1 + GlobalC::ucell.atoms[T0].tau[I0], T0, 1); //R0,T0 + + assert(nlm.size()==4); + nlm_tot[ad1].insert({iw1,nlm}); + } + }//ad + +//Step 2 : sum to get beta + for (int ad1=0; ad1 tau1 = GlobalC::GridD.getAdjacentTau (ad1); + const double Rcut_AO1 = GlobalC::ORB.Phi[T1].getRcut(); + + for (int ad2=0; ad2 < GlobalC::GridD.getAdjacentNum()+1 ; ad2++) + { + const int T2 = GlobalC::GridD.getType (ad2); + const Atom* atom2 = &GlobalC::ucell.atoms[T2]; + const int I2 = GlobalC::GridD.getNatom (ad2); + const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); + const ModuleBase::Vector3 tau2 = GlobalC::GridD.getAdjacentTau (ad2); + const double Rcut_AO2 = GlobalC::ORB.Phi[T2].getRcut(); + + const double dist1 = (tau1-tau0).norm() * GlobalC::ucell.lat0; + const double dist2 = (tau2-tau0).norm() * GlobalC::ucell.lat0; + if(isstress) + { + r1[0] = ( tau1.x - tau0.x) ; + r1[1] = ( tau1.y - tau0.y) ; + r1[2] = ( tau1.z - tau0.z) ; + r0[0] = ( tau2.x - tau0.x) ; + r0[1] = ( tau2.y - tau0.y) ; + r0[2] = ( tau2.z - tau0.z) ; + } + + if (dist1 > Rcut_Beta + Rcut_AO1 + || dist2 > Rcut_Beta + Rcut_AO2) + { + continue; + } + + for (int iw1=0; iw1 nlm1 = nlm_tot[ad1][iw1][0]; + std::vector> nlm2; + nlm2.resize(3); + for(int i=0;i<3;i++) + { + nlm2[i] = nlm_tot[ad2][iw2][i+1]; + } + + assert(nlm1.size()==nlm2[0].size()); + + const int nproj = GlobalC::ucell.infoNL.nproj[T0]; + int ib = 0; + for (int nb = 0; nb < nproj; nb++) + { + const int L0 = GlobalC::ucell.infoNL.Beta[T0].Proj[nb].getL(); + for(int m=0;m<2*L0+1;m++) + { + for(int ir=0;ir<3;ir++) + { + nlm[ir] += nlm2[ir][ib]*nlm1[ib]*GlobalC::ucell.atoms[T0].dion(nb,nb); + } + ib+=1; + } + } + assert(ib==nlm1.size()); + + if(isstress) + { + nlm1 = nlm_tot[ad2][iw2][0]; + for(int i=0;i<3;i++) + { + nlm2[i] = nlm_tot[ad1][iw1][i+1]; + } + + assert(nlm1.size()==nlm2[0].size()); + + const int nproj = GlobalC::ucell.infoNL.nproj[T0]; + int ib = 0; + for (int nb = 0; nb < nproj; nb++) + { + const int L0 = GlobalC::ucell.infoNL.Beta[T0].Proj[nb].getL(); + for(int m=0;m<2*L0+1;m++) + { + for(int ir=0;ir<3;ir++) + { + nlm_t[ir] += nlm2[ir][ib]*nlm1[ib]*GlobalC::ucell.atoms[T0].dion(nb,nb); + } + ib+=1; + } + } + assert(ib==nlm1.size()); + } + // dbeta is minus, that's consistent. + // only one projector for each atom force. + + double sum = 0.0; + for(int is=0; isiw2l[jj], // L2 @@ -162,6 +601,8 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( if(isstress) { GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm1, 1, tau2, T2, atom2->iw2l[kk], // L2 @@ -329,7 +770,7 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); const ModuleBase::Vector3 tau2 = GlobalC::GridD.getAdjacentTau (ad2); - const double Rcut_Beta = GlobalC::ORB.Beta[it].get_rcut_max(); + const double Rcut_Beta = GlobalC::ucell.infoNL.Beta[it].get_rcut_max(); const double Rcut_AO1 = GlobalC::ORB.Phi[T1].getRcut(); const double Rcut_AO2 = GlobalC::ORB.Phi[T2].getRcut(); @@ -367,6 +808,8 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( double nlm[3] = {0,0,0}; GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm, 1, tau1, T1, atom1->iw2l[jj], // L2 @@ -386,6 +829,8 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( double nlm1[3] = {0,0,0}; if(isstress) GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm1, 1, tau2, T2, atom2->iw2l[kk], // L2 @@ -407,7 +852,6 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( // dbeta is minus, that's consistent. // only one projector for each atom force. - double sum = 0.0; for(int is=0; is GlobalC::ParaO.set_force bool cal_deri = true; - GlobalC::UHM.genH.build_ST_new ('S', cal_deri); + GlobalC::UHM.genH.build_ST_new ('S', cal_deri, GlobalC::ucell); //----------------------------------------- // (2) allocate for @@ -155,7 +155,7 @@ void Force_LCAO_k::allocate_k(void) // calculate dT= in LCAO // calculate T + VNL(P1) in LCAO basis - GlobalC::UHM.genH.build_ST_new ('T', cal_deri); + GlobalC::UHM.genH.build_ST_new ('T', cal_deri, GlobalC::ucell); //test(GlobalC::LM.DHloc_fixedR_x,"GlobalC::LM.DHloc_fixedR_x T part"); // calculate dVnl= in LCAO @@ -745,7 +745,7 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( for (int ad0=0; ad0 < GlobalC::GridD.getAdjacentNum()+1 ; ++ad0) { const int T0 = GlobalC::GridD.getType(ad0); - if( GlobalC::ORB.nproj[T0] == 0) continue; + if( GlobalC::ucell.infoNL.nproj[T0] == 0) continue; const int I0 = GlobalC::GridD.getNatom(ad0); //const int iat0 = GlobalC::ucell.itia2iat(T0, I0); //const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); @@ -753,11 +753,11 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( tau0 = GlobalC::GridD.getAdjacentTau(ad0); dtau1 = tau0 - tau1; distance1 = dtau1.norm() * GlobalC::ucell.lat0; - rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); dtau2 = tau0 - tau2; distance2 = dtau2.norm() * GlobalC::ucell.lat0; - rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if( distance1 < rcut1 && distance2 < rcut2 ) { @@ -785,7 +785,7 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( for (int ad0=0; ad0 < GlobalC::GridD.getAdjacentNum()+1 ; ++ad0) { const int T0 = GlobalC::GridD.getType(ad0); - if( GlobalC::ORB.nproj[T0] == 0) continue; + if( GlobalC::ucell.infoNL.nproj[T0] == 0) continue; const int I0 = GlobalC::GridD.getNatom(ad0); const int iat0 = GlobalC::ucell.itia2iat(T0, I0); //const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); @@ -793,11 +793,11 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( dtau1 = tau0 - tau1; distance1 = dtau1.norm() * GlobalC::ucell.lat0; - rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); dtau2 = tau0 - tau2; distance2 = dtau2.norm() * GlobalC::ucell.lat0; - rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); double r0[3]; double r1[3]; @@ -814,6 +814,8 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( double nlm[3]={0,0,0}; GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm, 1, tau2, T2, @@ -837,6 +839,8 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( if(isstress) { GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm1, 1, tau1, T1, @@ -917,7 +921,11 @@ void Force_LCAO_k::cal_fvl_dphi_k( ModuleBase::TITLE("Force_LCAO_k","cal_fvl_dphi_k"); ModuleBase::timer::tick("Force_LCAO_k","cal_fvl_dphi_k"); - if(!isforce&&!isstress) return; + if(!isforce&&!isstress) + { + ModuleBase::timer::tick("Force_LCAO_k","cal_fvl_dphi_k"); + return; + } assert(GlobalC::LM.DHloc_fixedR_x!=NULL); assert(GlobalC::LM.DHloc_fixedR_y!=NULL); assert(GlobalC::LM.DHloc_fixedR_z!=NULL); diff --git a/source/src_lcao/LCAO_descriptor.cpp b/source/src_lcao/LCAO_descriptor.cpp index 6c4491341d0..68506340c31 100644 --- a/source/src_lcao/LCAO_descriptor.cpp +++ b/source/src_lcao/LCAO_descriptor.cpp @@ -257,7 +257,7 @@ void LCAO_Descriptor::build_S_descriptor(const bool& calc_deri) olm[0] = olm[1] = olm[2] = 0.0; if (!calc_deri) { - GlobalC::UOT.snap_psipsi(olm, 0, 'D', tau1, + GlobalC::UOT.snap_psipsi(GlobalC::ORB, olm, 0, 'D', tau1, T1, L1, m1, N1, GlobalC::GridD.getAdjacentTau(ad), T2, L2, m2, N2, GlobalV::NSPIN); if (GlobalV::GAMMA_ONLY_LOCAL) @@ -271,7 +271,7 @@ void LCAO_Descriptor::build_S_descriptor(const bool& calc_deri) } else { - GlobalC::UOT.snap_psipsi(olm, 1, 'D', tau1, + GlobalC::UOT.snap_psipsi(GlobalC::ORB, olm, 1, 'D', tau1, T1, L1, m1, N1, GlobalC::GridD.getAdjacentTau(ad), T2, L2, m2, N2, GlobalV::NSPIN); if (GlobalV::GAMMA_ONLY_LOCAL) diff --git a/source/src_lcao/LCAO_evolve.cpp b/source/src_lcao/LCAO_evolve.cpp index 7d429feb184..b8333ab5552 100644 --- a/source/src_lcao/LCAO_evolve.cpp +++ b/source/src_lcao/LCAO_evolve.cpp @@ -10,7 +10,7 @@ Evolve_LCAO_Matrix::Evolve_LCAO_Matrix(){} Evolve_LCAO_Matrix::~Evolve_LCAO_Matrix(){} -void Evolve_LCAO_Matrix::evolve_complex_matrix(const int &ik, std::complex** cc, std::complex** cc_init)const +void Evolve_LCAO_Matrix::evolve_complex_matrix(const int &ik, std::complex** cc, ModuleBase::ComplexMatrix &wfc_2d)const { ModuleBase::TITLE("Evolve_LCAO_Matrix","evolve_complex_matrix"); time_t time_start = time(NULL); @@ -26,7 +26,7 @@ void Evolve_LCAO_Matrix::evolve_complex_matrix(const int &ik, std::complexusing_LAPACK_complex(ik, cc, cc_init); - this->using_ScaLAPACK_complex_3(ik, cc, cc_init); + this->using_ScaLAPACK_complex_3(ik, cc, wfc_2d); } else { @@ -461,7 +461,7 @@ int localIndex(int globalIndex, int nblk, int nprocs, int& myproc) */ -int Evolve_LCAO_Matrix::using_ScaLAPACK_complex_3(const int &ik, complex** c, complex** c_init)const +int Evolve_LCAO_Matrix::using_ScaLAPACK_complex_3(const int &ik, complex** c, ModuleBase::ComplexMatrix &wfc_2d)const { ModuleBase::TITLE("Evolve_LCAO_Matrix","using_ScaLAPACK_complex"); @@ -531,10 +531,10 @@ int Evolve_LCAO_Matrix::using_ScaLAPACK_complex_3(const int &ik, complex //cout << "*Htmp2: " << *Htmp2 << endl; - complex alpha = (1.0, 0.0); + complex alpha = {1.0, 0.0}; char transa = 'N'; int desca = 0; - complex beta = (0.0, -0.5)*0.02*41.34; // this need modify + complex beta = {0.0, -0.5*0.02*41.34}; // this need modify int descc = 0; //cout << "begin03:" << endl; @@ -548,7 +548,7 @@ int Evolve_LCAO_Matrix::using_ScaLAPACK_complex_3(const int &ik, complex Htmp1, &one_int, &one_int, GlobalC::ParaO.desc); //beta = (0.0, 0.5)*INPUT.md_dt; - beta = (0.0, 0.5)*0.02*41.34; // this need modify + beta = {0.0, 0.5*0.02*41.34}; // this need modify //cout << "*Htmp1: " << *Htmp1 << endl; //cout << "Htmp2: " << *Htmp2 << endl; @@ -597,7 +597,7 @@ int Evolve_LCAO_Matrix::using_ScaLAPACK_complex_3(const int &ik, complex //alpha = (1.0, 0.0); //beta = (0.0, 0.0); - char transb = 'T'; + char transb = 'T'; //This place requires subsequent testing of different transb. int descb = 0; double alpha_1 = 1.0; @@ -606,31 +606,30 @@ int Evolve_LCAO_Matrix::using_ScaLAPACK_complex_3(const int &ik, complex //cout << "*Htmp2: " << *Htmp2 << endl; //cout << "begin06:" << endl; -/* + pzgemm_( &transa, &transb, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &alpha_1, - Htmp1, &one_int, &one_int, GlobalC::ParaO.desc, - Htmp2, &one_int, &one_int, GlobalC::ParaO.desc, + Htmp2, &one_int, &one_int, GlobalC::ParaO.desc, + Htmp1, &one_int, &one_int, GlobalC::ParaO.desc, &beta_1, Htmp3, &one_int, &one_int, GlobalC::ParaO.desc); -*/ + //cout << "U_operator Success!!!" < **c, std::complex **c_init)const; + void evolve_complex_matrix(const int &ik, std::complex **c, ModuleBase::ComplexMatrix &wfc_2d)const; private: void using_LAPACK_complex(const int &ik, std::complex **c, std::complex **c_init)const; #ifdef __MPI int using_ScaLAPACK_complex(const int &ik, std::complex** c, std::complex** c_init)const; - int using_ScaLAPACK_complex_3(const int &ik, std::complex** c, std::complex** c_init)const; + int using_ScaLAPACK_complex_3(const int &ik, std::complex** c, ModuleBase::ComplexMatrix &wfc_2d)const; #endif }; diff --git a/source/src_lcao/LCAO_gen_fixedH.cpp b/source/src_lcao/LCAO_gen_fixedH.cpp index 6cf277f836e..3098803d740 100644 --- a/source/src_lcao/LCAO_gen_fixedH.cpp +++ b/source/src_lcao/LCAO_gen_fixedH.cpp @@ -3,6 +3,8 @@ #include "../src_pw/wavefunc.h" #include "LCAO_nnr.h" #include "global_fp.h" +#include +#include LCAO_gen_fixedH::LCAO_gen_fixedH() {} @@ -24,7 +26,14 @@ void LCAO_gen_fixedH::calculate_NL_no(void) if(GlobalV::GAMMA_ONLY_LOCAL) { //for gamma only. - this->build_Nonlocal_beta(false); + if(GlobalV::NSPIN!=4) + { + this->build_Nonlocal_beta_new(); + } + else + { + this->build_Nonlocal_beta(false); + } } else { @@ -35,6 +44,7 @@ void LCAO_gen_fixedH::calculate_NL_no(void) this->build_Nonlocal_mu(false); // this->test_Nonlocal(); } + return; } @@ -42,7 +52,7 @@ void LCAO_gen_fixedH::calculate_NL_no(void) void LCAO_gen_fixedH::calculate_T_no(void) { ModuleBase::TITLE("LCAO_gen_fixedH","calculate_T_no"); - this->build_ST_new('T', false); + this->build_ST_new('T', false, GlobalC::ucell); return; } @@ -50,14 +60,14 @@ void LCAO_gen_fixedH::calculate_S_no(void) { ModuleBase::TITLE("LCAO_gen_fixedH", "calculate_S_no"); ModuleBase::timer::tick("LCAO_gen_fixedH","calculate_S_no"); - this->build_ST_new('S', false); + this->build_ST_new('S', false, GlobalC::ucell); ModuleBase::timer::tick("LCAO_gen_fixedH","calculate_S_no"); return; } //liaochen modify interface 2010-3-22 -void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri) +void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri, const UnitCell_pseudo &ucell) { ModuleBase::TITLE("LCAO_gen_fixedH","build_ST_new"); @@ -68,26 +78,28 @@ void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri) //\sum{T} e**{ikT} <\phi_{ia}|d\phi_{k\beta}(T)> ModuleBase::Vector3 tau1, tau2, dtau; ModuleBase::Vector3 dtau1, dtau2, tau0; - for (int T1=0; T1na; ++I1) { tau1 = atom1->tau[I1]; //GlobalC::GridD.Find_atom(tau1); - GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); + GlobalC::GridD.Find_atom(ucell, tau1, T1, I1); + for (int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad) { const int T2 = GlobalC::GridD.getType(ad); const int I2 = GlobalC::GridD.getNatom(ad); - Atom* atom2 = &GlobalC::ucell.atoms[T2]; + Atom* atom2 = &ucell.atoms[T2]; tau2 = GlobalC::GridD.getAdjacentTau(ad); dtau = tau2 - tau1; - double distance = dtau.norm() * GlobalC::ucell.lat0; + double distance = dtau.norm() * ucell.lat0; double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); + if(distance < rcut) { - int iw1_all = GlobalC::ucell.itiaiw2iwt( T1, I1, 0) ; //iw1_all = combined index (it, ia, iw) + int iw1_all = ucell.itiaiw2iwt( T1, I1, 0) ; //iw1_all = combined index (it, ia, iw) for(int jj=0; jjnw*GlobalV::NPOL; ++jj) { @@ -96,7 +108,7 @@ void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri) const int N1 = atom1->iw2n[jj0]; const int m1 = atom1->iw2m[jj0]; - int iw2_all = GlobalC::ucell.itiaiw2iwt( T2, I2, 0);//zhengdy-soc + int iw2_all = ucell.itiaiw2iwt( T2, I2, 0);//zhengdy-soc for(int kk=0; kknw*GlobalV::NPOL; ++kk) { const int kk0 = kk/GlobalV::NPOL; @@ -125,7 +137,7 @@ void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri) { // PLEASE use UOT as an input parameter of this subroutine // mohan add 2021-03-30 - GlobalC::UOT.snap_psipsi( olm, 0, dtype, tau1, + GlobalC::UOT.snap_psipsi( GlobalC::ORB, olm, 0, dtype, tau1, T1, L1, m1, N1, GlobalC::GridD.getAdjacentTau(ad), T2, L2, m2, N2, GlobalV::NSPIN, olm2//for soc @@ -168,7 +180,7 @@ void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri) } else // calculate the derivative { - GlobalC::UOT.snap_psipsi( olm, 1, dtype, + GlobalC::UOT.snap_psipsi( GlobalC::ORB, olm, 1, dtype, tau1, T1, L1, m1, N1, GlobalC::GridD.getAdjacentTau(ad), T2, L2, m2, N2, GlobalV::NSPIN ); @@ -218,23 +230,23 @@ void LCAO_gen_fixedH::build_ST_new(const char& dtype, const bool& calc_deri) }// distance else if(distance>=rcut && (!GlobalV::GAMMA_ONLY_LOCAL)) { - int start1 = GlobalC::ucell.itiaiw2iwt( T1, I1, 0); - int start2 = GlobalC::ucell.itiaiw2iwt( T2, I2, 0); + int start1 = ucell.itiaiw2iwt( T1, I1, 0); + int start2 = ucell.itiaiw2iwt( T2, I2, 0); bool is_adj = false; for (int ad0=0; ad0 < GlobalC::GridD.getAdjacentNum()+1; ++ad0) { const int T0 = GlobalC::GridD.getType(ad0); //const int I0 = GlobalC::GridD.getNatom(ad0); - //const int iat0 = GlobalC::ucell.itia2iat(T0, I0); - //const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); + //const int iat0 = ucell.itia2iat(T0, I0); + //const int start0 = ucell.itiaiw2iwt(T0, I0, 0); tau0 = GlobalC::GridD.getAdjacentTau(ad0); dtau1 = tau0 - tau1; - double distance1 = dtau1.norm() * GlobalC::ucell.lat0; - double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + double distance1 = dtau1.norm() * ucell.lat0; + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); dtau2 = tau0 - tau2; - double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + double distance2 = dtau2.norm() * ucell.lat0; + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if( distance1 < rcut1 && distance2 < rcut2 ) { is_adj = true; @@ -331,7 +343,7 @@ void LCAO_gen_fixedH::test_Nonlocal() for (int ad0=0; ad0 < GlobalC::GridD.getAdjacentNum()+1 ; ad0++) { const int T0 = GlobalC::GridD.getType(ad0); - if( GlobalC::ORB.nproj[T0] == 0) continue; + if( GlobalC::ucell.infoNL.nproj[T0] == 0) continue; //const int I0 = GlobalC::GridD.getNatom(ad0); //const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); tau0 = GlobalC::GridD.getAdjacentTau(ad0); @@ -349,6 +361,8 @@ void LCAO_gen_fixedH::test_Nonlocal() ++count; double nlm[3]={0,0,0}; GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm, 0, tau1, T1, atom1->iw2l[ j0 ], // L1 atom1->iw2m[ j0 ], // m1 @@ -477,8 +491,8 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) double distance1 = dtau1.norm() * GlobalC::ucell.lat0; double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if( distance1 < rcut1 && distance2 < rcut2 ) { @@ -516,7 +530,7 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) const int T0 = GlobalC::GridD.getType(ad0); // mohan add 2010-12-19 - if( GlobalC::ORB.nproj[T0] == 0) continue; + if( GlobalC::ucell.infoNL.nproj[T0] == 0) continue; //const int I0 = GlobalC::GridD.getNatom(ad0); //const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); @@ -528,8 +542,8 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) distance2 = dtau2.norm() * GlobalC::ucell.lat0; // seems a bug here!! mohan 2011-06-17 - rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if(distance1 < rcut1 && distance2 < rcut2) { @@ -542,6 +556,8 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) { int is0 = (j-j0*GlobalV::NPOL) + (k-k0*GlobalV::NPOL)*2; GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm, 0, tau1, T1, atom1->iw2l[ j0 ], // L1 atom1->iw2m[ j0 ], // m1 @@ -585,6 +601,8 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) if(GlobalV::GAMMA_ONLY_LOCAL) { GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm, 1, tau1, T1, @@ -613,6 +631,8 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) // origin: < psi1 | beta > < beta | dpsi2/dtau > //now: < psi1/dtau | beta > < beta | psi2 > GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm, 1, tau2, T2, @@ -668,6 +688,154 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) return; } +void LCAO_gen_fixedH::build_Nonlocal_beta_new() //update by liuyu 2021-04-07 +{ + ModuleBase::TITLE("LCAO_gen_fixedH","build_Nonlocal_beta_new"); + ModuleBase::timer::tick ("LCAO_gen_fixedH","build_Nonlocal_beta_new"); + + for (int T0 = 0; T0 < GlobalC::ucell.ntype; T0++) + { + Atom* atom0 = &GlobalC::ucell.atoms[T0]; + for (int I0 =0; I0< atom0->na; I0++) + { + //======================================================= + //Step1: + //saves , where beta runs over L0,M0 on atom I0 + //and psi runs over atomic basis sets on the current core + //======================================================= + std::vector>> nlm_tot; + + //GlobalC::GridD.Find_atom( atom0->tau[I0] ); + const ModuleBase::Vector3 tau0 = atom0->tau[I0]; + GlobalC::GridD.Find_atom(GlobalC::ucell, atom0->tau[I0] ,T0, I0); + + //outermost loop : all adjacent atoms + nlm_tot.resize(GlobalC::GridD.getAdjacentNum()+1); + const double Rcut_Beta = GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + + for (int ad=0; ad tau1 = GlobalC::GridD.getAdjacentTau(ad); + const Atom* atom1 = &GlobalC::ucell.atoms[T1]; + const int nw1_tot = atom1->nw*GlobalV::NPOL; + + //middle loop : atomic basis on current processor (either row or column) + nlm_tot[ad].clear(); + + const double dist1 = (tau1-tau0).norm() * GlobalC::ucell.lat0; + if (dist1 > Rcut_Beta + Rcut_AO1) + { + continue; + } + + for (int iw1=0; iw1> nlm; + //2D, but first dimension is only 1 here + //for force, the right hand side is the gradient + //and the first dimension is then 3 + //inner loop : all projectors (L0,M0) + GlobalC::UOT.snap_psibeta_half( + GlobalC::ORB, + GlobalC::ucell.infoNL, + nlm, tau1, T1, + atom1->iw2l[ iw1_0 ], // L1 + atom1->iw2m[ iw1_0 ], // m1 + atom1->iw2n[ iw1_0 ], // N1 + GlobalC::ucell.atoms[T0].tau[I0], T0, 0); //R0,T0 + + nlm_tot[ad].insert({iw1_all,nlm[0]}); + }//end iw + }//end ad + + //======================================================= + //Step2: + //calculate sum_(L0,M0) beta + //and accumulate the value to Hloc_fixed(i,j) + //======================================================= + + for (int ad1=0; ad1 tau1 = GlobalC::GridD.getAdjacentTau(ad1); + const Atom* atom1 = &GlobalC::ucell.atoms[T1]; + const int nw1_tot = atom1->nw*GlobalV::NPOL; + const double Rcut_AO1 = GlobalC::ORB.Phi[T1].getRcut(); + + for (int ad2=0; ad2 < GlobalC::GridD.getAdjacentNum()+1 ; ad2++) + { + const int T2 = GlobalC::GridD.getType(ad2); + const int I2 = GlobalC::GridD.getNatom(ad2); + const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); + const ModuleBase::Vector3 tau2 = GlobalC::GridD.getAdjacentTau(ad2); + const Atom* atom2 = &GlobalC::ucell.atoms[T2]; + const int nw2_tot = atom2->nw*GlobalV::NPOL; + + const double Rcut_AO2 = GlobalC::ORB.Phi[T2].getRcut(); + const double dist1 = (tau1-tau0).norm() * GlobalC::ucell.lat0; + const double dist2 = (tau2-tau0).norm() * GlobalC::ucell.lat0; + + if (dist1 > Rcut_Beta + Rcut_AO1 + || dist2 > Rcut_Beta + Rcut_AO2) + { + continue; + } + + for (int iw1=0; iw1 nlm1 = nlm_tot[ad1][iw1_all]; + std::vector nlm2 = nlm_tot[ad2][iw2_all]; + + assert(nlm1.size()==nlm2.size()); + + double nlm=0.0; + const int nproj = GlobalC::ucell.infoNL.nproj[T0]; + int ib = 0; + for (int nb = 0; nb < nproj; nb++) + { + const int L0 = GlobalC::ucell.infoNL.Beta[T0].Proj[nb].getL(); + for(int m=0;m<2*L0+1;m++) + { + nlm += nlm1[ib]*nlm2[ib]*GlobalC::ucell.atoms[T0].dion(nb,nb); + ib+=1; + } + } + assert(ib==nlm1.size()); + GlobalC::LM.set_HSgamma(iw1_all,iw2_all,nlm,'N'); + }//iw2 + }//iw1 + }//ad2 + }//ad1 + + }//end I0 + }//end T0 + + ModuleBase::timer::tick ("LCAO_gen_fixedH","build_Nonlocal_beta_new"); + return; +} void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liuyu 2021-04-07 { @@ -717,8 +885,8 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu double distance = dtau.norm() * GlobalC::ucell.lat0; double rcut = Rcut(T1,T2); //double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); - if(distance < rcut) - { +// if(distance < rcut) +// { // ------------- enter the nnr increaing zone -------------- //for (int iw1=0; iw1nw*GlobalV::NPOL; ++iw1) for (int iw1=0; iw1> nlm1; + + //if(!calc_deri && GlobalV::NSPIN!=4) + if(false) //this method turns out to be slower! + { + GlobalC::UOT.snap_psibeta_half( + GlobalC::ORB, + GlobalC::ucell.infoNL, + nlm1, tau1, T1, + atom1->iw2l[ iw1_0 ], // L1 + atom1->iw2m[ iw1_0 ], // m1 + atom1->iw2n[ iw1_0 ], // N1 + GlobalC::ucell.atoms[T0].tau[I0], T0, 0); + } + // mohan fix bug 2010-12-20 // atom2[T2] -> atom2. //for (int k=0; knw*GlobalV::NPOL; k++) @@ -741,28 +924,31 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu double nlm[3]; nlm[0] = nlm[1] = nlm[2] = 0.0; + std::vector> nlm2; if(!calc_deri) { + //if(GlobalV::NSPIN!=4) GlobalC::UOT.snap_psibeta( - nlm, 0, tau1, T1, - atom1->iw2l[ iw1_0 ], // L1 - atom1->iw2m[ iw1_0 ], // m1 - atom1->iw2n[ iw1_0 ], // N1 - tau2, T2, - atom2->iw2l[ iw2_0 ], // L2 - atom2->iw2m[ iw2_0 ], // m2 - atom2->iw2n[ iw2_0 ], // n2 - GlobalC::ucell.atoms[T0].tau[I0], T0, GlobalC::ucell.atoms[T0].dion, GlobalV::NSPIN, - GlobalC::ucell.atoms[T0].d_so, - GlobalC::ucell.atoms[T0].non_zero_count_soc[0], // index stands for spin - GlobalC::ucell.atoms[T0].index1_soc[0], - GlobalC::ucell.atoms[T0].index2_soc[0], - GlobalC::ucell.atoms[T0].nproj_soc - ); - + GlobalC::ORB, + GlobalC::ucell.infoNL, + nlm, 0, tau1, T1, + atom1->iw2l[ iw1_0 ], // L1 + atom1->iw2m[ iw1_0 ], // m1 + atom1->iw2n[ iw1_0 ], // N1 + tau2, T2, + atom2->iw2l[ iw2_0 ], // L2 + atom2->iw2m[ iw2_0 ], // m2 + atom2->iw2n[ iw2_0 ], // n2 + GlobalC::ucell.atoms[T0].tau[I0], T0, GlobalC::ucell.atoms[T0].dion, GlobalV::NSPIN, + GlobalC::ucell.atoms[T0].d_so, + GlobalC::ucell.atoms[T0].non_zero_count_soc[0], // index stands for spin + GlobalC::ucell.atoms[T0].index1_soc[0], + GlobalC::ucell.atoms[T0].index2_soc[0], + GlobalC::ucell.atoms[T0].nproj_soc + ); //if(GlobalV::GAMMA_ONLY_LOCAL) //{ - GlobalC::LM.set_HSgamma(iw1_all,iw2_all,nlm[0],'N');//N stands for nonlocal. + GlobalC::LM.set_HSgamma(iw1_all,iw2_all,nlm[0],'N');//N stands for nonlocal. //if(ad!=ad2) GlobalC::LM.set_HSgamma(iw2_all,iw1_all,nlm[0],'N'); //add by liuyu 20210406 //} // else @@ -776,6 +962,8 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu else // calculate force { GlobalC::UOT.snap_psibeta( + GlobalC::ORB, + GlobalC::ucell.infoNL, nlm, 1, tau1, T1, atom1->iw2l[ iw1_0 ], // L1 atom1->iw2m[ iw1_0 ], // m1 @@ -808,7 +996,7 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu } }// end iw2 }// end iw1 - } // end distance +// } // end distance }// end ad2 // mohan add 2011-06-16 diff --git a/source/src_lcao/LCAO_gen_fixedH.h b/source/src_lcao/LCAO_gen_fixedH.h index d2cb92e368d..f782d95ce3e 100644 --- a/source/src_lcao/LCAO_gen_fixedH.h +++ b/source/src_lcao/LCAO_gen_fixedH.h @@ -26,10 +26,11 @@ class LCAO_gen_fixedH private: - void build_ST_new(const char& dtype, const bool& cal_deri); + void build_ST_new(const char& dtype, const bool& cal_deri, const UnitCell_pseudo &ucell); // can used in gamma algorithm. void build_Nonlocal_beta (const bool& calc_deri); + void build_Nonlocal_beta_new (); // used if k point is used, // also can used in gamma algorithm. diff --git a/source/src_lcao/LCAO_hamilt.cpp b/source/src_lcao/LCAO_hamilt.cpp index f339209ce0a..f03d1032813 100644 --- a/source/src_lcao/LCAO_hamilt.cpp +++ b/source/src_lcao/LCAO_hamilt.cpp @@ -440,8 +440,8 @@ void LCAO_Hamilt::calculate_STN_R(void) double distance1 = dtau1.norm() * GlobalC::ucell.lat0; double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if( distance1 < rcut1 && distance2 < rcut2 ) { @@ -566,8 +566,8 @@ void LCAO_Hamilt::calculate_STN_R_sparse(const double &sparse_threshold) double distance1 = dtau1.norm() * GlobalC::ucell.lat0; double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if( distance1 < rcut1 && distance2 < rcut2 ) { diff --git a/source/src_lcao/LCAO_nnr.cpp b/source/src_lcao/LCAO_nnr.cpp index 3b727871b07..542c92fa3ec 100644 --- a/source/src_lcao/LCAO_nnr.cpp +++ b/source/src_lcao/LCAO_nnr.cpp @@ -138,11 +138,11 @@ void LCAO_nnr::cal_nnr(void) tau0 = GlobalC::GridD.getAdjacentTau(ad0); dtau1 = tau0 - tau1; double distance1 = dtau1.norm() * GlobalC::ucell.lat0; - double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); dtau2 = tau0 - tau2; double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if( distance1 < rcut1 && distance2 < rcut2 ) { @@ -299,8 +299,8 @@ void LCAO_nnr::cal_nnrg(const Grid_Technique >) double distance1 = dtau1.norm() * GlobalC::ucell.lat0; double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if( distance1 < rcut1 && distance2 < rcut2 ) { @@ -621,8 +621,8 @@ void LCAO_nnr::folding_fixedH(const int &ik) double distance1 = dtau1.norm() * GlobalC::ucell.lat0; double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if( distance1 < rcut1 && distance2 < rcut2 ) { diff --git a/source/src_lcao/LOOP_cell.cpp b/source/src_lcao/LOOP_cell.cpp index 040d72a772b..bd6bd5f19e9 100644 --- a/source/src_lcao/LOOP_cell.cpp +++ b/source/src_lcao/LOOP_cell.cpp @@ -67,7 +67,7 @@ void LOOP_cell::opt_cell(void) ions.opt_ions(); // mohan update 2021-02-10 - GlobalC::LOWF.orb_con.clear_after_ions(GlobalC::UOT, GlobalC::ORB, INPUT.out_descriptor); + GlobalC::LOWF.orb_con.clear_after_ions(GlobalC::UOT, GlobalC::ORB, INPUT.out_descriptor, GlobalC::ucell.infoNL.nproj); return; } diff --git a/source/src_lcao/LOOP_elec.cpp b/source/src_lcao/LOOP_elec.cpp index 3630861bc4c..2f792d0ebfb 100644 --- a/source/src_lcao/LOOP_elec.cpp +++ b/source/src_lcao/LOOP_elec.cpp @@ -52,7 +52,7 @@ void LOOP_elec::set_matrix_grid(void) GlobalV::ofs_running, GlobalV::OUT_LEVEL, GlobalC::ORB.get_rcutmax_Phi(), - GlobalC::ORB.get_rcutmax_Beta(), + GlobalC::ucell.infoNL.get_rcutmax_Beta(), GlobalV::GAMMA_ONLY_LOCAL); atom_arrange::search( @@ -99,7 +99,7 @@ void LOOP_elec::before_solver(const int &istep) // after ParaO and GridT, // this information is used to calculate // the force. - //GlobalC::LOWF.set_trace_aug(GlobalC::GridT); //LiuXh modify 2021-09-06, clear memory, WFC_GAMMA_aug not used now + GlobalC::LOWF.set_trace_aug(GlobalC::GridT); //LiuXh modify 2021-09-06, clear memory, WFC_GAMMA_aug not used now // init density kernel and wave functions. GlobalC::LOC.allocate_dm_wfc(GlobalC::GridT); diff --git a/source/src_lcao/LOOP_ions.cpp b/source/src_lcao/LOOP_ions.cpp index de5797e30ce..78b55b558f8 100644 --- a/source/src_lcao/LOOP_ions.cpp +++ b/source/src_lcao/LOOP_ions.cpp @@ -470,7 +470,7 @@ void LOOP_ions::final_scf(void) GlobalV::ofs_running, GlobalV::OUT_LEVEL, GlobalC::ORB.get_rcutmax_Phi(), - GlobalC::ORB.get_rcutmax_Beta(), + GlobalC::ucell.infoNL.get_rcutmax_Beta(), GlobalV::GAMMA_ONLY_LOCAL); atom_arrange::search( diff --git a/source/src_lcao/dftu.cpp b/source/src_lcao/dftu.cpp index fa5c2a39959..83306740e8c 100644 --- a/source/src_lcao/dftu.cpp +++ b/source/src_lcao/dftu.cpp @@ -77,7 +77,7 @@ void DFTU::init( { ModuleBase::TITLE("DFTU", "init"); - // please, do not use 'INPUT' directly in the class! + // needs reconstructions in future // global parameters, need to be removed in future const int npol = GlobalV::NPOL; // number of polarization directions @@ -129,6 +129,8 @@ void DFTU::init( this->iwt2m.at(i) = -1; this->iwt2ipol.at(i) = -1; } + + int num_locale=0; //it:index of type of atom for(int it=0; itlocal_occup_bcast(); } } - ModuleBase::Memory::record("DFTU","locale",GlobalV::NLOCAL*GlobalV::NLOCAL,"double"); - //this->out_numorb(); + + ModuleBase::Memory::record("DFTU","locale",num_locale,"double"); //GlobalV::ofs_running << "GlobalC::dftu.cpp "<< __LINE__ << std::endl; return; @@ -295,16 +299,14 @@ void DFTU::cal_occup_m_k(const int iter) if(GlobalV::NSPIN==4) { locale_save[iat][l][n][0] = locale[iat][l][n][0]; - - locale[iat][l][n][0].zero_out(); + locale[iat][l][n][0].zero_out(); } else if(GlobalV::NSPIN==1 || GlobalV::NSPIN==2) { locale_save[iat][l][n][0] = locale[iat][l][n][0]; locale_save[iat][l][n][1] = locale[iat][l][n][1]; - - locale[iat][l][n][0].zero_out(); - locale[iat][l][n][1].zero_out(); + locale[iat][l][n][0].zero_out(); + locale[iat][l][n][1].zero_out(); } } } @@ -333,16 +335,16 @@ void DFTU::cal_occup_m_k(const int iter) &beta, &srho[0], &one_int, &one_int, GlobalC::ParaO.desc); - const int spin = GlobalC::kv.isk[ik]; - for(int it=0; itprint(it, iat, l, N, iter); - }//end l - }//end ia - }//end it + }//end l + }//end ia + }//end it }//ik - for(int it=0; itprint(it, iat, l, N, iter); - }//end l - }//end ia + }//end l + }//end ia }//end it //GlobalV::ofs_running << "GlobalC::dftu.cpp "<< __LINE__ << std::endl; @@ -507,9 +508,8 @@ void DFTU::cal_occup_m_gamma(const int iter) { locale_save[iat][l][n][0] = locale[iat][l][n][0]; locale_save[iat][l][n][1] = locale[iat][l][n][1]; - - locale[iat][l][n][0].zero_out(); - locale[iat][l][n][1].zero_out(); + locale[iat][l][n][0].zero_out(); + locale[iat][l][n][1].zero_out(); } } } @@ -985,8 +985,11 @@ void DFTU::cal_energy_correction(const int istep) { ModuleBase::TITLE("DFTU", "cal_energy_correction"); ModuleBase::timer::tick("DFTU", "cal_energy_correction"); - if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1) return; - + if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1) + { + ModuleBase::timer::tick("DFTU", "cal_energy_correction"); + return; + } this->EU = 0.0; double EU_dc = 0.0; @@ -1147,7 +1150,11 @@ void DFTU::cal_eff_pot_mat_complex(const int ik, const int istep, std::complexiter_dftu==1) return; + if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1) + { + ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat"); + return; + } int spin = GlobalC::kv.isk[ik]; @@ -1159,10 +1166,10 @@ void DFTU::cal_eff_pot_mat_complex(const int ik, const int istep, std::complex zero(0.0,0.0), half(0.5,0.0), one(1.0,0.0); + const std::complex zero(0.0,0.0), half(0.5,0.0), one(1.0,0.0); std::vector> VU(GlobalC::ParaO.nloc); - this->cal_VU_pot_mat_complex(spin, true, &VU[0]); + this->cal_VU_pot_mat_complex(spin, true, &VU[0]); pzgemm_(&transN, &transN, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, @@ -1172,15 +1179,15 @@ void DFTU::cal_eff_pot_mat_complex(const int ik, const int istep, std::complexiter_dftu==1) return; + if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1) + { + ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat"); + return; + } int spin = GlobalC::kv.isk[ik]; @@ -1245,7 +1256,7 @@ void DFTU::cal_eff_pot_mat_real(const int ik, const int istep, double* eff_pot) const double alpha = 1.0, beta = 0.0, half=0.5, one=1.0; std::vector VU(GlobalC::ParaO.nloc); - this->cal_VU_pot_mat_real(spin, 1, &VU[0]); + this->cal_VU_pot_mat_real(spin, 1, &VU[0]); pdgemm_(&transN, &transN, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, @@ -1255,15 +1266,15 @@ void DFTU::cal_eff_pot_mat_real(const int ik, const int istep, double* eff_pot) &beta, eff_pot, &one_int, &one_int, GlobalC::ParaO.desc); - for(int irc=0; irc VU(GlobalC::ParaO.nloc); - this->cal_VU_pot_mat_real(ispin, 1, &VU[0]); + std::vector VU(GlobalC::ParaO.nloc); + this->cal_VU_pot_mat_real(ispin, 1, &VU[0]); pdgemm_(&transN, &transN, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, @@ -1446,11 +1457,11 @@ void DFTU::cal_eff_pot_mat_R_double(const int ispin, double* SR, double* HR) for(int irc=0; irc* SR, std::complex* HR) { - const char transN = 'N', transT = 'T'; + const char transN = 'N', transT = 'T'; const int one_int = 1; const std::complex alpha(1.0,0.0), beta(0.0,0.0); - const std::complex zero(0.0,0.0), half(0.5,0.0), one(1.0,0.0); + const std::complex zero(0.0,0.0), half(0.5,0.0), one(1.0,0.0); - for(int i=0; i> VU(GlobalC::ParaO.nloc); - this->cal_VU_pot_mat_complex(ispin, 1, &VU[0]); + std::vector> VU(GlobalC::ParaO.nloc); + this->cal_VU_pot_mat_complex(ispin, 1, &VU[0]); pzgemm_(&transN, &transN, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, @@ -1477,23 +1488,23 @@ void DFTU::cal_eff_pot_mat_R_complex_double( HR, &one_int, &one_int, GlobalC::ParaO.desc); for(int irc=0; irc* Sk) { - ModuleBase::TITLE("DFTU","folding_overlap_matrix"); + ModuleBase::TITLE("DFTU","folding_overlap_matrix"); ModuleBase::timer::tick("DFTU","folding_overlap_matrix"); - ModuleBase::GlobalFunc::ZEROS(Sk, GlobalC::ParaO.nloc); + ModuleBase::GlobalFunc::ZEROS(Sk, GlobalC::ParaO.nloc); int iat = 0; int index = 0; @@ -1550,8 +1561,8 @@ void DFTU::folding_overlap_matrix(const int ik, std::complex* Sk) double distance1 = dtau1.norm() * GlobalC::ucell.lat0; double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); if( distance1 < rcut1 && distance2 < rcut2 ) { @@ -1592,15 +1603,15 @@ void DFTU::folding_overlap_matrix(const int ik, std::complex* Sk) if(nu<0)continue; //const int iic = mu*GlobalC::ParaO.ncol+nu; - int iic; - if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format - { - iic=mu+nu*GlobalC::ParaO.nrow; - } - else - { - iic=mu*GlobalC::ParaO.ncol+nu; - } + int iic; + if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format + { + iic=mu+nu*GlobalC::ParaO.nrow; + } + else + { + iic=mu*GlobalC::ParaO.ncol+nu; + } //########################### EXPLAIN ############################### // 1. overlap matrix with k point diff --git a/source/src_lcao/dftu_relax.cpp b/source/src_lcao/dftu_relax.cpp index 229d71c6454..5bf853c0259 100644 --- a/source/src_lcao/dftu_relax.cpp +++ b/source/src_lcao/dftu_relax.cpp @@ -51,6 +51,7 @@ DFTU_RELAX::~DFTU_RELAX(){} void DFTU_RELAX::force_stress() { ModuleBase::TITLE("DFTU_RELAX", "force_stress"); + ModuleBase::timer::tick("DFTU_RELAX", "force_stress"); if(GlobalV::FORCE) { @@ -71,23 +72,25 @@ void DFTU_RELAX::force_stress() this->stress_dftu.at(dim).at(1) = 0.0; this->stress_dftu.at(dim).at(2) = 0.0; } - } + } - if(GlobalV::GAMMA_ONLY_LOCAL) - { - const char transN = 'N', transT = 'T'; - const int one_int = 1; - const double alpha = 1.0, beta = 0.0; + if(GlobalV::GAMMA_ONLY_LOCAL) + { + const char transN = 'N', transT = 'T'; + const int one_int = 1; + const double alpha = 1.0, beta = 0.0; - std::vector rho_VU(GlobalC::ParaO.nloc); + std::vector rho_VU(GlobalC::ParaO.nloc); - for(int ik=0; ikcal_VU_pot_mat_real(spin, false, VU); - pdgemm_(&transT, &transN, + double* VU = new double [GlobalC::ParaO.nloc]; + this->cal_VU_pot_mat_real(spin, false, VU); + ModuleBase::timer::tick("DFTU_RELAX", "cal_rho_VU"); + pdgemm_(&transT, &transN, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &alpha, GlobalC::LOC.wfc_dm_2d.dm_gamma[spin].c, &one_int, &one_int, GlobalC::ParaO.desc, @@ -95,27 +98,28 @@ void DFTU_RELAX::force_stress() &beta, &rho_VU[0], &one_int, &one_int, GlobalC::ParaO.desc); - delete [] VU; - - if(GlobalV::FORCE) this->cal_force_gamma(&rho_VU[0]); - if(GlobalV::STRESS) this->cal_stress_gamma(&rho_VU[0]); - }//ik - } - else - { - const char transN = 'N', transT = 'T'; - const int one_int = 1; - const std::complex alpha(1.0,0.0), beta(0.0,0.0); - - std::vector> rho_VU(GlobalC::ParaO.nloc); - - for(int ik=0; ikcal_force_gamma(&rho_VU[0]); + if(GlobalV::STRESS) this->cal_stress_gamma(&rho_VU[0]); + }//ik + } + else + { + const char transN = 'N', transT = 'T'; + const int one_int = 1; + const std::complex alpha(1.0,0.0), beta(0.0,0.0); + + std::vector> rho_VU(GlobalC::ParaO.nloc); + + for(int ik=0; ik* VU = new std::complex [GlobalC::ParaO.nloc]; - this->cal_VU_pot_mat_complex(spin, false, VU); - pzgemm_(&transT, &transN, + std::complex* VU = new std::complex [GlobalC::ParaO.nloc]; + this->cal_VU_pot_mat_complex(spin, false, VU); + ModuleBase::timer::tick("DFTU_RELAX", "cal_rho_VU"); + pzgemm_(&transT, &transN, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &alpha, GlobalC::LOC.wfc_dm_2d.dm_k[ik].c, &one_int, &one_int, GlobalC::ParaO.desc, @@ -123,12 +127,13 @@ void DFTU_RELAX::force_stress() &beta, &rho_VU[0], &one_int, &one_int, GlobalC::ParaO.desc); - delete [] VU; + delete [] VU; + ModuleBase::timer::tick("DFTU_RELAX", "cal_rho_VU"); - if(GlobalV::FORCE) this->cal_force_k(ik, &rho_VU[0]); - if(GlobalV::STRESS) cal_stress_k(ik, &rho_VU[0]); - }//ik - } + if(GlobalV::FORCE) this->cal_force_k(ik, &rho_VU[0]); + if(GlobalV::STRESS) cal_stress_k(ik, &rho_VU[0]); + }//ik + } if(GlobalV::FORCE) { @@ -139,25 +144,35 @@ void DFTU_RELAX::force_stress() } } - if(GlobalV::STRESS) - { - for(int dim1=0; dim1<3; dim1++) - { - for(int dim2=dim1; dim2<3; dim2++) + if(GlobalV::STRESS) + { + for(int dim1=0; dim1<3; dim1++) { - double val_tmp = stress_dftu[dim1][dim2]; - MPI_Allreduce(&val_tmp, &stress_dftu[dim1][dim2], 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); - } - } - - for(int i=0; i<3; i++) - for(int j=0; j<3; j++) - if(i>j) this->stress_dftu[i][j] = stress_dftu[j][i]; + for(int dim2=dim1; dim2<3; dim2++) + { + double val_tmp = stress_dftu[dim1][dim2]; + MPI_Allreduce(&val_tmp, &stress_dftu[dim1][dim2], 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + } + } + + for(int i=0; i<3; i++) + { + for(int j=0; j<3; j++) + { + if(i>j) this->stress_dftu[i][j] = stress_dftu[j][i]; + } + } + - for(int i=0;i<3;i++) - for(int j=0;j<3;j++) - this->stress_dftu[i][j] *= GlobalC::ucell.lat0 / GlobalC::ucell.omega; - } + for(int i=0;i<3;i++) + { + for(int j=0;j<3;j++) + { + this->stress_dftu[i][j] *= GlobalC::ucell.lat0 / GlobalC::ucell.omega; + } + } + } + ModuleBase::timer::tick("DFTU_RELAX", "force_stress"); return; } @@ -165,13 +180,14 @@ void DFTU_RELAX::force_stress() void DFTU_RELAX::cal_force_k(const int ik, const std::complex* rho_VU) { ModuleBase::TITLE("DFTU_RELAX", "cal_force_k"); + ModuleBase::timer::tick("DFTU_RELAX", "cal_force_k"); const char transN = 'N'; const int one_int = 1; - const std::complex zero(0.0,0.0), one(1.0,0.0); + const std::complex zero(0.0,0.0), one(1.0,0.0); std::vector> dm_VU_dSm(GlobalC::ParaO.nloc); - std::vector> dSm_k(GlobalC::ParaO.nloc); + std::vector> dSm_k(GlobalC::ParaO.nloc); for(int dim=0; dim<3; dim++) { @@ -201,6 +217,7 @@ void DFTU_RELAX::cal_force_k(const int ik, const std::complex* rho_VU) }//end ir }//end dim + ModuleBase::timer::tick("DFTU_RELAX", "cal_force_k"); return; } @@ -208,13 +225,13 @@ void DFTU_RELAX::cal_force_k(const int ik, const std::complex* rho_VU) void DFTU_RELAX::cal_stress_k(const int ik, const std::complex* rho_VU) { ModuleBase::TITLE("DFTU_RELAX", "cal_stress_k"); - + ModuleBase::timer::tick("DFTU_RELAX", "cal_stress_k"); const char transN = 'N'; const int one_int = 1; const std::complex minus_half(-0.5,0.0), zero(0.0,0.0), one(1.0,0.0); - std::vector> dm_VU_sover(GlobalC::ParaO.nloc); - std::vector> dSR_k(GlobalC::ParaO.nloc); + std::vector> dm_VU_sover(GlobalC::ParaO.nloc); + std::vector> dSR_k(GlobalC::ParaO.nloc); for(int dim1=0; dim1<3; dim1++) { @@ -244,6 +261,7 @@ void DFTU_RELAX::cal_stress_k(const int ik, const std::complex* rho_VU) }//end dim2 }//end dim1 + ModuleBase::timer::tick("DFTU_RELAX", "cal_stress_k"); return; } @@ -251,7 +269,7 @@ void DFTU_RELAX::cal_stress_k(const int ik, const std::complex* rho_VU) void DFTU_RELAX::cal_force_gamma(const double* rho_VU) { ModuleBase::TITLE("DFTU_RELAX", "cal_force_gamma"); - + ModuleBase::timer::tick("DFTU_RELAX", "cal_force_gamma"); const char transN = 'N'; const int one_int = 1; const double one = 1.0, zero = 0.0, minus_one=-1.0; @@ -288,6 +306,7 @@ void DFTU_RELAX::cal_force_gamma(const double* rho_VU) }//end ic }//end ir }// end dim + ModuleBase::timer::tick("DFTU_RELAX", "cal_force_gamma"); return; } @@ -295,19 +314,19 @@ void DFTU_RELAX::cal_force_gamma(const double* rho_VU) void DFTU_RELAX::cal_stress_gamma(const double* rho_VU) { ModuleBase::TITLE("DFTU_RELAX", "cal_stress_gamma"); - + ModuleBase::timer::tick("DFTU_RELAX", "cal_stress_gamma"); const char transN = 'N'; const int one_int = 1; const double zero = 0.0, minus_half=-0.5, one=1.0; - std::vector dSR_gamma(GlobalC::ParaO.nloc); - std::vector dm_VU_sover(GlobalC::ParaO.nloc); + std::vector dSR_gamma(GlobalC::ParaO.nloc); + std::vector dm_VU_sover(GlobalC::ParaO.nloc); for(int dim1=0; dim1<3; dim1++) { for(int dim2=dim1; dim2<3; dim2++) { - this->fold_dSR_gamma(dim1, dim2, &dSR_gamma[0]); + this->fold_dSR_gamma(dim1, dim2, &dSR_gamma[0]); pdgemm_(&transN, &transN, &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, @@ -332,7 +351,7 @@ void DFTU_RELAX::cal_stress_gamma(const double* rho_VU) }//end dim2 }//end dim1 - + ModuleBase::timer::tick("DFTU_RELAX", "cal_stress_gamma"); return; } @@ -449,19 +468,18 @@ double DFTU_RELAX::get_onebody_eff_pot void DFTU_RELAX::cal_VU_pot_mat_complex(const int spin, const bool newlocale, std::complex* VU) { - ModuleBase::TITLE("DFTU_RELAX","cal_VU_pot_mat_complex"); - // ModuleBase::timer::tick("DFTU","folding_overlap_matrix"); - ModuleBase::GlobalFunc::ZEROS(VU, GlobalC::ParaO.nloc); + ModuleBase::TITLE("DFTU_RELAX","cal_VU_pot_mat_complex"); + ModuleBase::GlobalFunc::ZEROS(VU, GlobalC::ParaO.nloc); - for(int it=0; itiatlnmipol2iwt[iat][L][n][m1][ipol1]]; - if(mu<0) continue; - - for(int m2=0; m2<2*L+1; m2++) - { - for(int ipol2=0; ipol2iatlnmipol2iwt[iat][L][n][m2][ipol2]]; - if(nu<0) continue; - - int m1_all = m1 + (2*L+1)*ipol1; - int m2_all = m2 + (2*L+1)*ipol2; + for(int m1=0; m1<2*L+1; m1++) + { + for(int ipol1=0; ipol1iatlnmipol2iwt[iat][L][n][m1][ipol1]]; + if(mu<0) continue; + + for(int m2=0; m2<2*L+1; m2++) + { + for(int ipol2=0; ipol2iatlnmipol2iwt[iat][L][n][m2][ipol2]]; + if(nu<0) continue; + + int m1_all = m1 + (2*L+1)*ipol1; + int m2_all = m2 + (2*L+1)*ipol2; - double val = get_onebody_eff_pot(it, iat, L, n, spin, m1_all, m2_all, cal_type, newlocale); - VU[nu*GlobalC::ParaO.nrow + mu] = std::complex(val, 0.0); - }//ipol2 - }//m2 - }//ipol1 - }//m1 + double val = get_onebody_eff_pot(it, iat, L, n, spin, m1_all, m2_all, cal_type, newlocale); + VU[nu*GlobalC::ParaO.nrow + mu] = std::complex(val, 0.0); + }//ipol2 + }//m2 + }//ipol1 + }//m1 }//n }//l }//ia @@ -506,19 +524,19 @@ void DFTU_RELAX::cal_VU_pot_mat_complex(const int spin, const bool newlocale, st void DFTU_RELAX::cal_VU_pot_mat_real(const int spin, const bool newlocale, double* VU) { - ModuleBase::TITLE("DFTU_RELAX","cal_VU_pot_mat_real"); - // ModuleBase::timer::tick("DFTU","folding_overlap_matrix"); - ModuleBase::GlobalFunc::ZEROS(VU, GlobalC::ParaO.nloc); + ModuleBase::TITLE("DFTU_RELAX","cal_VU_pot_mat_real"); + // ModuleBase::timer::tick("DFTU","folding_overlap_matrix"); + ModuleBase::GlobalFunc::ZEROS(VU, GlobalC::ParaO.nloc); - for(int it=0; itiatlnmipol2iwt[iat][L][n][m1][ipol1]]; - if(mu<0) continue; - for(int m2=0; m2<2*L+1; m2++) - { - for(int ipol2=0; ipol2iatlnmipol2iwt[iat][L][n][m2][ipol2]]; - if(nu<0) continue; - - int m1_all = m1 + (2*L+1)*ipol1; - int m2_all = m2 + (2*L+1)*ipol2; + for(int m1=0; m1<2*L+1; m1++) + { + for(int ipol1=0; ipol1iatlnmipol2iwt[iat][L][n][m1][ipol1]]; + if(mu<0) continue; + for(int m2=0; m2<2*L+1; m2++) + { + for(int ipol2=0; ipol2iatlnmipol2iwt[iat][L][n][m2][ipol2]]; + if(nu<0) continue; + + int m1_all = m1 + (2*L+1)*ipol1; + int m2_all = m2 + (2*L+1)*ipol2; - VU[nu*GlobalC::ParaO.nrow + mu] = this->get_onebody_eff_pot(it, iat, L, n, spin, m1_all, m2_all, cal_type, newlocale); + VU[nu*GlobalC::ParaO.nrow + mu] = this->get_onebody_eff_pot(it, iat, L, n, spin, m1_all, m2_all, cal_type, newlocale); - }//ipol2 - }//m2 - }//ipol1 - }//m1 + }//ipol2 + }//m2 + }//ipol1 + }//m1 }//n }//l }//ia @@ -562,85 +580,85 @@ void DFTU_RELAX::cal_VU_pot_mat_real(const int spin, const bool newlocale, doubl void DFTU_RELAX::fold_dSR_gamma(const int dim1, const int dim2, double* dSR_gamma) { - ModuleBase::TITLE("DFTU_RELAX","fold_dSR_gamma"); + ModuleBase::TITLE("DFTU_RELAX","fold_dSR_gamma"); - ModuleBase::GlobalFunc::ZEROS(dSR_gamma, GlobalC::ParaO.nloc); + ModuleBase::GlobalFunc::ZEROS(dSR_gamma, GlobalC::ParaO.nloc); - double* dS_ptr; - if(dim1==0) dS_ptr = GlobalC::LM.DSloc_x; - else if(dim1==1) dS_ptr = GlobalC::LM.DSloc_y; - else if(dim1==2) dS_ptr = GlobalC::LM.DSloc_z; + double* dS_ptr; + if(dim1==0) dS_ptr = GlobalC::LM.DSloc_x; + else if(dim1==1) dS_ptr = GlobalC::LM.DSloc_y; + else if(dim1==2) dS_ptr = GlobalC::LM.DSloc_z; - int nnr = 0; + int nnr = 0; ModuleBase::Vector3 tau1, tau2, dtau; ModuleBase::Vector3 dtau1, dtau2, tau0; - for(int T1=0; T1na; ++I1) - { - tau1 = atom1->tau[I1]; - const int start1 = GlobalC::ucell.itiaiw2iwt(T1,I1,0); - GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); - for(int ad=0; ad= rcut) - { - for (int ad0 = 0; ad0 < GlobalC::GridD.getAdjacentNum()+1; ++ad0) - { - const int T0 = GlobalC::GridD.getType(ad0); - const int I0 = GlobalC::GridD.getNatom(ad0); - const int iat0 = GlobalC::ucell.itia2iat(T0, I0); - const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); - tau0 = GlobalC::GridD.getAdjacentTau(ad0); - dtau1 = tau0 - tau1; - dtau2 = tau0 - tau2; - double distance1 = dtau1.norm() * GlobalC::ucell.lat0; - double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - if( distance1 < rcut1 && distance2 < rcut2 ) + for(int T1=0; T1na; ++I1) + { + tau1 = atom1->tau[I1]; + const int start1 = GlobalC::ucell.itiaiw2iwt(T1,I1,0); + GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); + for(int ad=0; ad= rcut) + { + for (int ad0 = 0; ad0 < GlobalC::GridD.getAdjacentNum()+1; ++ad0) { - adj = true; - break; + const int T0 = GlobalC::GridD.getType(ad0); + const int I0 = GlobalC::GridD.getNatom(ad0); + const int iat0 = GlobalC::ucell.itia2iat(T0, I0); + const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); + tau0 = GlobalC::GridD.getAdjacentTau(ad0); + dtau1 = tau0 - tau1; + dtau2 = tau0 - tau2; + double distance1 = dtau1.norm() * GlobalC::ucell.lat0; + double distance2 = dtau2.norm() * GlobalC::ucell.lat0; + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + if( distance1 < rcut1 && distance2 < rcut2 ) + { + adj = true; + break; + } } - } - } - - if(adj) - { - for(int jj=0; jjnw*GlobalV::NPOL; ++jj) - { - const int jj0 = jj/GlobalV::NPOL; - const int iw1_all = start1 + jj0; - const int mu = GlobalC::ParaO.trace_loc_row[iw1_all]; - if(mu<0)continue; + } - for(int kk=0; kknw*GlobalV::NPOL; ++kk) - { - const int kk0 = kk/GlobalV::NPOL; - const int iw2_all = start2 + kk0; - const int nu = GlobalC::ParaO.trace_loc_col[iw2_all]; - if(nu<0)continue; - - dSR_gamma[nu*GlobalC::ParaO.nrow + mu] += dS_ptr[nnr]*GlobalC::LM.DH_r[nnr*3+dim2]; - - ++nnr; - }// kk - }// jj - }// adj - }// ad - }// I1 + if(adj) + { + for(int jj=0; jjnw*GlobalV::NPOL; ++jj) + { + const int jj0 = jj/GlobalV::NPOL; + const int iw1_all = start1 + jj0; + const int mu = GlobalC::ParaO.trace_loc_row[iw1_all]; + if(mu<0)continue; + + for(int kk=0; kknw*GlobalV::NPOL; ++kk) + { + const int kk0 = kk/GlobalV::NPOL; + const int iw2_all = start2 + kk0; + const int nu = GlobalC::ParaO.trace_loc_col[iw2_all]; + if(nu<0)continue; + + dSR_gamma[nu*GlobalC::ParaO.nrow + mu] += dS_ptr[nnr]*GlobalC::LM.DH_r[nnr*3+dim2]; + + ++nnr; + }// kk + }// jj + }// adj + }// ad + }// I1 }// T1 return; @@ -648,199 +666,200 @@ void DFTU_RELAX::fold_dSR_gamma(const int dim1, const int dim2, double* dSR_gamm void DFTU_RELAX::fold_dSm_k(const int ik, const int dim, std::complex* dSm_k) { - ModuleBase::TITLE("DFTU_RELAX","fold_dSm_k"); - - ModuleBase::GlobalFunc::ZEROS(dSm_k, GlobalC::ParaO.nloc); + ModuleBase::TITLE("DFTU_RELAX","fold_dSm_k"); + ModuleBase::timer::tick("DFTU_RELAX","fold_dSm_k"); + ModuleBase::GlobalFunc::ZEROS(dSm_k, GlobalC::ParaO.nloc); - double* dSm_ptr; - if(dim==0) dSm_ptr = GlobalC::LM.DSloc_Rx; - else if(dim==1) dSm_ptr = GlobalC::LM.DSloc_Ry; - else if(dim==2) dSm_ptr = GlobalC::LM.DSloc_Rz; + double* dSm_ptr; + if(dim==0) dSm_ptr = GlobalC::LM.DSloc_Rx; + else if(dim==1) dSm_ptr = GlobalC::LM.DSloc_Ry; + else if(dim==2) dSm_ptr = GlobalC::LM.DSloc_Rz; - int nnr = 0; - ModuleBase::Vector3 tau1, tau2, dtau; + int nnr = 0; + ModuleBase::Vector3 tau1, tau2, dtau; ModuleBase::Vector3 dtau1, dtau2, tau0; - for(int T1=0; T1na; ++I1) - { - tau1 = atom1->tau[I1]; - const int start1 = GlobalC::ucell.itiaiw2iwt(T1,I1,0); - - GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); - for(int ad=0; ad= rcut) - { - for (int ad0 = 0; ad0 < GlobalC::GridD.getAdjacentNum()+1; ++ad0) - { - const int T0 = GlobalC::GridD.getType(ad0); - const int I0 = GlobalC::GridD.getNatom(ad0); - const int iat0 = GlobalC::ucell.itia2iat(T0, I0); - const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); - - tau0 = GlobalC::GridD.getAdjacentTau(ad0); - dtau1 = tau0 - tau1; - dtau2 = tau0 - tau2; - - double distance1 = dtau1.norm() * GlobalC::ucell.lat0; - double distance2 = dtau2.norm() * GlobalC::ucell.lat0; - - double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ORB.Beta[T0].get_rcut_max(); - - if( distance1 < rcut1 && distance2 < rcut2 ) - { - adj = true; - break; + for(int T1=0; T1na; ++I1) + { + tau1 = atom1->tau[I1]; + const int start1 = GlobalC::ucell.itiaiw2iwt(T1,I1,0); + + GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); + for(int ad=0; ad= rcut) + { + for (int ad0 = 0; ad0 < GlobalC::GridD.getAdjacentNum()+1; ++ad0) + { + const int T0 = GlobalC::GridD.getType(ad0); + const int I0 = GlobalC::GridD.getNatom(ad0); + const int iat0 = GlobalC::ucell.itia2iat(T0, I0); + const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); + + tau0 = GlobalC::GridD.getAdjacentTau(ad0); + dtau1 = tau0 - tau1; + dtau2 = tau0 - tau2; + + double distance1 = dtau1.norm() * GlobalC::ucell.lat0; + double distance2 = dtau2.norm() * GlobalC::ucell.lat0; + + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + + if( distance1 < rcut1 && distance2 < rcut2 ) + { + adj = true; + break; + } } - } - } + } - if(adj) - { - for(int jj=0; jjnw*GlobalV::NPOL; ++jj) + if(adj) { - const int jj0 = jj/GlobalV::NPOL; - const int iw1_all = start1 + jj0; - const int mu = GlobalC::ParaO.trace_loc_row[iw1_all]; - if(mu<0) continue; - - for(int kk=0; kknw*GlobalV::NPOL; ++kk) + for(int jj=0; jjnw*GlobalV::NPOL; ++jj) { - const int kk0 = kk/GlobalV::NPOL; - const int iw2_all = start2 + kk0; - const int nu = GlobalC::ParaO.trace_loc_col[iw2_all]; - if(nu<0) continue; - - ModuleBase::Vector3 dR(GlobalC::GridD.getBox(ad).x, GlobalC::GridD.getBox(ad).y, GlobalC::GridD.getBox(ad).z); - const double arg = ( GlobalC::kv.kvec_d[ik] * dR ) * ModuleBase::TWO_PI; - const std::complex kphase( cos(arg), sin(arg) ); - - dSm_k[nu*GlobalC::ParaO.nrow + mu] += dSm_ptr[nnr]*kphase; - - ++nnr; - }// kk - }// jj - }// adj - - }// ad - }// I1 + const int jj0 = jj/GlobalV::NPOL; + const int iw1_all = start1 + jj0; + const int mu = GlobalC::ParaO.trace_loc_row[iw1_all]; + if(mu<0) continue; + + for(int kk=0; kknw*GlobalV::NPOL; ++kk) + { + const int kk0 = kk/GlobalV::NPOL; + const int iw2_all = start2 + kk0; + const int nu = GlobalC::ParaO.trace_loc_col[iw2_all]; + if(nu<0) continue; + + ModuleBase::Vector3 dR(GlobalC::GridD.getBox(ad).x, GlobalC::GridD.getBox(ad).y, GlobalC::GridD.getBox(ad).z); + const double arg = ( GlobalC::kv.kvec_d[ik] * dR ) * ModuleBase::TWO_PI; + const std::complex kphase( cos(arg), sin(arg) ); + + dSm_k[nu*GlobalC::ParaO.nrow + mu] += dSm_ptr[nnr]*kphase; + + ++nnr; + }// kk + }// jj + }// adj + + }// ad + }// I1 }// T1 + ModuleBase::timer::tick("DFTU_RELAX","fold_dSm_k"); return; } void DFTU_RELAX::fold_dSR_k(const int ik, const int dim1, const int dim2, std::complex* dSR_k) { - ModuleBase::TITLE("DFTU_RELAX","fold_dSR_k"); + ModuleBase::TITLE("DFTU_RELAX","fold_dSR_k"); - ModuleBase::GlobalFunc::ZEROS(dSR_k, GlobalC::ParaO.nloc); + ModuleBase::GlobalFunc::ZEROS(dSR_k, GlobalC::ParaO.nloc); - double* dSm_ptr; - if(dim1==0) dSm_ptr = GlobalC::LM.DSloc_Rx; - else if(dim1==1) dSm_ptr = GlobalC::LM.DSloc_Ry; - else if(dim1==2) dSm_ptr = GlobalC::LM.DSloc_Rz; + double* dSm_ptr; + if(dim1==0) dSm_ptr = GlobalC::LM.DSloc_Rx; + else if(dim1==1) dSm_ptr = GlobalC::LM.DSloc_Ry; + else if(dim1==2) dSm_ptr = GlobalC::LM.DSloc_Rz; - int nnr = 0; + int nnr = 0; ModuleBase::Vector3 tau1, tau2, dtau; ModuleBase::Vector3 dtau1, dtau2, tau0; - for(int T1=0; T1na; ++I1) - { - tau1 = atom1->tau[I1]; - const int start1 = GlobalC::ucell.itiaiw2iwt(T1,I1,0); - - GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); - for(int ad=0; ad= rcut) - { - for (int ad0 = 0; ad0 < GlobalC::GridD.getAdjacentNum()+1; ++ad0) - { - const int T0 = GlobalC::GridD.getType(ad0); - const int I0 = GlobalC::GridD.getNatom(ad0); - const int iat0 = GlobalC::ucell.itia2iat(T0, I0); - const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); + for(int T1=0; T1na; ++I1) + { + tau1 = atom1->tau[I1]; + const int start1 = GlobalC::ucell.itiaiw2iwt(T1,I1,0); + + GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); + for(int ad=0; ad= rcut) + { + for (int ad0 = 0; ad0 < GlobalC::GridD.getAdjacentNum()+1; ++ad0) { - adj = true; - break; + const int T0 = GlobalC::GridD.getType(ad0); + const int I0 = GlobalC::GridD.getNatom(ad0); + const int iat0 = GlobalC::ucell.itia2iat(T0, I0); + const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); + + tau0 = GlobalC::GridD.getAdjacentTau(ad0); + dtau1 = tau0 - tau1; + dtau2 = tau0 - tau2; + + double distance1 = dtau1.norm() * GlobalC::ucell.lat0; + double distance2 = dtau2.norm() * GlobalC::ucell.lat0; + + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + + if( distance1 < rcut1 && distance2 < rcut2 ) + { + adj = true; + break; + } } - } - } + } - if(adj) - { - for(int jj=0; jjnw*GlobalV::NPOL; ++jj) - { - const int jj0 = jj/GlobalV::NPOL; - const int iw1_all = start1 + jj0; - const int mu = GlobalC::ParaO.trace_loc_row[iw1_all]; - if(mu<0)continue; - - for(int kk=0; kknw*GlobalV::NPOL; ++kk) + if(adj) + { + for(int jj=0; jjnw*GlobalV::NPOL; ++jj) { - const int kk0 = kk/GlobalV::NPOL; - const int iw2_all = start2 + kk0; - const int nu = GlobalC::ParaO.trace_loc_col[iw2_all]; - if(nu<0)continue; + const int jj0 = jj/GlobalV::NPOL; + const int iw1_all = start1 + jj0; + const int mu = GlobalC::ParaO.trace_loc_row[iw1_all]; + if(mu<0)continue; + + for(int kk=0; kknw*GlobalV::NPOL; ++kk) + { + const int kk0 = kk/GlobalV::NPOL; + const int iw2_all = start2 + kk0; + const int nu = GlobalC::ParaO.trace_loc_col[iw2_all]; + if(nu<0)continue; - ModuleBase::Vector3 dR(GlobalC::GridD.getBox(ad).x, GlobalC::GridD.getBox(ad).y, GlobalC::GridD.getBox(ad).z); - const double arg = ( GlobalC::kv.kvec_d[ik] * dR ) * ModuleBase::TWO_PI; - const std::complex kphase( cos(arg), sin(arg) ); + ModuleBase::Vector3 dR(GlobalC::GridD.getBox(ad).x, GlobalC::GridD.getBox(ad).y, GlobalC::GridD.getBox(ad).z); + const double arg = ( GlobalC::kv.kvec_d[ik] * dR ) * ModuleBase::TWO_PI; + const std::complex kphase( cos(arg), sin(arg) ); - dSR_k[nu*GlobalC::ParaO.nrow + mu] += dSm_ptr[nnr]*GlobalC::LM.DH_r[nnr*3+dim2]*kphase; + dSR_k[nu*GlobalC::ParaO.nrow + mu] += dSm_ptr[nnr]*GlobalC::LM.DH_r[nnr*3+dim2]*kphase; - ++nnr; - }// kk - }// jj - }// adj + ++nnr; + }// kk + }// jj + }// adj - }// ad - }// I1 + }// ad + }// I1 }// T1 return; diff --git a/source/src_lcao/local_orbital_wfc.cpp b/source/src_lcao/local_orbital_wfc.cpp index 876ce902c11..42721a6dd24 100644 --- a/source/src_lcao/local_orbital_wfc.cpp +++ b/source/src_lcao/local_orbital_wfc.cpp @@ -221,15 +221,15 @@ void Local_Orbital_wfc::set_trace_aug(const Grid_Technique >) static bool first = true; if(first) { - if(GlobalV::GAMMA_ONLY_LOCAL) - { + if(!GlobalV::GAMMA_ONLY_LOCAL) + /*{ this->WFC_GAMMA_aug = new double**[GlobalV::NSPIN]; for(int is=0; isWFC_GAMMA_aug[is] = new double*[GlobalV::NBANDS]; } } - else //mohan add 2012-01-08 + else //mohan add 2012-01-08*/ { this->WFC_K_aug = new std::complex**[GlobalC::kv.nks]; for(int ik=0; ik fup, fdown; - alpha = GlobalC::ucell.magnet.angle1_[it]; - gamman = -GlobalC::ucell.magnet.angle2_[it] + 0.5*ModuleBase::PI; + //alpha = GlobalC::ucell.magnet.angle1_[it]; + //gamman = -GlobalC::ucell.magnet.angle2_[it] + 0.5*ModuleBase::PI; + alpha = GlobalC::ucell.atoms[it].angle1[ia]; + gamman = -GlobalC::ucell.atoms[it].angle2[ia] + 0.5*ModuleBase::PI; for(int m = 0;m<2*L+1;m++) { const int lm = L*L +m; @@ -567,8 +570,10 @@ void Wavefunc_in_pw::produce_local_basis_q_in_pw(const int &ik, ModuleBase::Comp } } //and construct the starting wavefunctions as in the noncollinear case. - alpha = GlobalC::ucell.magnet.angle1_[it]; - gamma = -1 * GlobalC::ucell.magnet.angle2_[it] + 0.5 * ModuleBase::PI; + //alpha = GlobalC::ucell.magnet.angle1_[it]; + //gamma = -1 * GlobalC::ucell.magnet.angle2_[it] + 0.5 * ModuleBase::PI; + alpha = GlobalC::ucell.atoms[it].angle1[ia]; + gamma = -1 * GlobalC::ucell.atoms[it].angle2[ia] + 0.5 * ModuleBase::PI; for(int m = 0;m<2*L+1;m++) { @@ -603,8 +608,10 @@ void Wavefunc_in_pw::produce_local_basis_q_in_pw(const int &ik, ModuleBase::Comp {//atomic_wfc_nc double alpha, gamman; std::complex fup, fdown; - alpha = GlobalC::ucell.magnet.angle1_[it]; - gamman = -GlobalC::ucell.magnet.angle2_[it] + 0.5*ModuleBase::PI; + //alpha = GlobalC::ucell.magnet.angle1_[it]; + //gamman = -GlobalC::ucell.magnet.angle2_[it] + 0.5*ModuleBase::PI; + alpha = GlobalC::ucell.atoms[it].angle1[ia]; + gamman = -GlobalC::ucell.atoms[it].angle2[ia]+ 0.5*ModuleBase::PI; for(int m = 0;m<2*L+1;m++) { const int lm = L*L +m; diff --git a/source/src_parallel/ft.cpp b/source/src_parallel/ft.cpp index ab122b9259b..b178cb59588 100644 --- a/source/src_parallel/ft.cpp +++ b/source/src_parallel/ft.cpp @@ -68,8 +68,11 @@ void FFT::FFT3D(std::complex *psi,const int sign) ModuleBase::timer::tick("FFT","FFT3D"); #ifdef __MPI +#ifdef __CUDA + SFFT3D(psi,sign); +#else P3DFFT(psi,sign); - +#endif #else SFFT3D(psi,sign); #endif @@ -102,7 +105,7 @@ void FFT::FFT3D(matrix &psi, const int sign) -#ifndef __MPI +// #ifndef __MPI void FFT::setupFFT3D(const int nx, const int ny, const int nz) { @@ -212,7 +215,7 @@ void FFT::SFFT3D(std::complex *psi, const int sign) } -#elif defined __MPI +// #elif defined __MPI void FFT::setup_MPI_FFT3D(const int nx, const int ny, const int nz, const int nxx_in,const bool in_pool2) { @@ -729,4 +732,4 @@ void FFT::scatter(std::complex *psi, int sign) //ModuleBase::timer::tick("FFT","scatter"); return; } -#endif // __MPI +// #endif // __MPI diff --git a/source/src_parallel/ft.h b/source/src_parallel/ft.h index 6048d57b4df..3257c0b3539 100644 --- a/source/src_parallel/ft.h +++ b/source/src_parallel/ft.h @@ -30,12 +30,12 @@ class FFT: public Parallel_PW const int& ny(void)const{return plan_ny;} const int& nz(void)const{return plan_nz;} const int& nxyz(void)const{return nxx;} -#ifdef __MPI +// #ifdef __MPI void setup_MPI_FFT3D(const int nx, const int ny, const int nz, const int nxx,const bool in_pool); -#else +// #else void setupFFT3D(const int nx, const int ny, const int nz); void setupFFT3D_2(void); -#endif +// #endif private: double scale_xyz; int plan_nx,plan_ny,plan_nz; @@ -43,7 +43,7 @@ class FFT: public Parallel_PW bool FFTWsetupwasdone; int test; std::complex *aux4plan; -#ifdef __MPI +// #ifdef __MPI void P3DFFT(std::complex *psi, const int sign); void fftxy(std::complex *psi, const int sign); void fftz(std::complex *psi_in, const int sign, std::complex *psi_out); @@ -66,7 +66,7 @@ class FFT: public Parallel_PW int *sdis; int *rdis; int *sum; -#else +// #else void SFFT3D(std::complex *data, const int sign); #if defined __FFTW2 @@ -76,7 +76,7 @@ class FFT: public Parallel_PW fftw_plan plus_plan; fftw_plan minus_plan; #endif -#endif +// #endif }; #endif diff --git a/source/src_pdiag/pdiag_basic.cpp b/source/src_pdiag/pdiag_basic.cpp index 8f183fdbf5c..34d42cba953 100644 --- a/source/src_pdiag/pdiag_basic.cpp +++ b/source/src_pdiag/pdiag_basic.cpp @@ -196,7 +196,7 @@ void Pdiag_Basic::mat_2d(MPI_Comm vu, // (2.1) row_b : how many blocks for this processor. (at least) LM.row_b=block/dim[0]; - // (2.2) row_b : how many blocks in thie processor. + // (2.2) row_b : how many blocks in this processor. // if there are blocks remain, some processors add 1. if (coord[0]int { if(GlobalV::NSPIN==4) //zhengdy-soc, type 2 is still wrong. - return 1; + return 2; for(int it=0; it swap = GlobalC::pw.strucFac(it, ig)* rho_lgl[GlobalC::pw.ig2ngg[ig]]; @@ -375,7 +375,7 @@ void Charge::atomic_rho(const int spin_number_need, double** rho_in)const // Pe { //noncolinear case if(startmag_type == 1) - { + {cout<<"this would not be call"; for (int ig = 0; ig < GlobalC::pw.ngmc ; ig++) { const std::complex swap = GlobalC::pw.strucFac(it, ig)* rho_lgl[GlobalC::pw.ig2ngg[ig]]; @@ -415,11 +415,11 @@ void Charge::atomic_rho(const int spin_number_need, double** rho_in)const // Pe if(GlobalV::DOMAG) { rho_g3d(1, ig) += swap * (atom->mag[ia] / atom->zv) - * sin(GlobalC::ucell.magnet.angle1_[it]) * cos(GlobalC::ucell.magnet.angle2_[it]); + * sin(atom->angle1[ia]) * cos(atom->angle2[ia]); rho_g3d(2, ig) += swap * (atom->mag[ia] / atom->zv) - * sin(GlobalC::ucell.magnet.angle1_[it]) * sin(GlobalC::ucell.magnet.angle2_[it]); + * sin(atom->angle1[ia]) * sin(atom->angle2[ia]); rho_g3d(3, ig) += swap * (atom->mag[ia] / atom->zv) - * cos(GlobalC::ucell.magnet.angle1_[it]); + * cos(atom->angle1[ia]); } else if(GlobalV::DOMAG_Z) { diff --git a/source/src_pw/diago_cg_gpu.cu b/source/src_pw/diago_cg_gpu.cu index 03e4b710223..5bb59c5de45 100644 --- a/source/src_pw/diago_cg_gpu.cu +++ b/source/src_pw/diago_cg_gpu.cu @@ -2,9 +2,11 @@ #include "cuda_runtime.h" #include "global.h" -int Diago_CG_GPU::moved = 0; +template +int Diago_CG_GPU::moved = 0; -__global__ void kernel_normalization(CUFFT_COMPLEX *data, int size, double norm) +template +__global__ void kernel_normalization(T2 *data, int size, T norm) { int idx = blockIdx.x * blockDim.x + threadIdx.x; if(idx < size) @@ -14,7 +16,8 @@ __global__ void kernel_normalization(CUFFT_COMPLEX *data, int size, double norm) } } -__global__ void kernel_precondition(CUFFT_COMPLEX *res, const CUFFT_COMPLEX *data, const int size, const double *P) +template +__global__ void kernel_precondition(T2 *res, const T2 *data, const int size, const T *P) { int idx = blockIdx.x * blockDim.x + threadIdx.x; if(idx < size) @@ -24,7 +27,8 @@ __global__ void kernel_precondition(CUFFT_COMPLEX *res, const CUFFT_COMPLEX *dat } } -__global__ void kernel_precondition_inverse(CUFFT_COMPLEX *res, const CUFFT_COMPLEX *data, const int size, const double *P) +template +__global__ void kernel_precondition_inverse(T2 *res, const T2 *data, const int size, const T *P) { int idx = blockIdx.x * blockDim.x + threadIdx.x; if(idx < size) @@ -34,7 +38,8 @@ __global__ void kernel_precondition_inverse(CUFFT_COMPLEX *res, const CUFFT_COMP } } -__global__ void kernel_get_gredient(CUFFT_COMPLEX *g, CUFFT_COMPLEX *ppsi, int size, double lambda) +template +__global__ void kernel_get_gredient(T2 *g, T2 *ppsi, int size, T lambda) { int idx = blockIdx.x * blockDim.x + threadIdx.x; if(idx < size) @@ -44,7 +49,8 @@ __global__ void kernel_get_gredient(CUFFT_COMPLEX *g, CUFFT_COMPLEX *ppsi, int s } } -__global__ void kernel_get_gammacg(int size, CUFFT_COMPLEX *dst, const CUFFT_COMPLEX *src, double gamma) +template +__global__ void kernel_get_gammacg(int size, T2 *dst, const T2 *src, T gamma) { int idx = blockIdx.x * blockDim.x + threadIdx.x; if(idx < size) @@ -54,7 +60,8 @@ __global__ void kernel_get_gammacg(int size, CUFFT_COMPLEX *dst, const CUFFT_COM } } -__global__ void kernel_get_normacg(int size, CUFFT_COMPLEX *dst, const CUFFT_COMPLEX *src, double norma) +template +__global__ void kernel_get_normacg(int size, T2 *dst, const T2 *src, T norma) { int idx = blockIdx.x * blockDim.x + threadIdx.x; if(idx < size) @@ -64,7 +71,8 @@ __global__ void kernel_get_normacg(int size, CUFFT_COMPLEX *dst, const CUFFT_COM } } -__global__ void kernel_multi_add(CUFFT_COMPLEX *dst, CUFFT_COMPLEX *src1, double a1, const CUFFT_COMPLEX *src2, double a2, int size) +template +__global__ void kernel_multi_add(T2 *dst, T2 *src1, T a1, const T2 *src2, T a2, int size) { int idx = blockIdx.x * blockDim.x + threadIdx.x; if(idx < size) @@ -74,33 +82,42 @@ __global__ void kernel_multi_add(CUFFT_COMPLEX *dst, CUFFT_COMPLEX *src1, double } } -Diago_CG_GPU::Diago_CG_GPU() +template +Diago_CG_GPU::Diago_CG_GPU() { test_cg=0; + cublasCreate(&diag_handle); + // cublasCreate(&ddot_handle); } -Diago_CG_GPU::~Diago_CG_GPU() {} +template +Diago_CG_GPU::~Diago_CG_GPU() +{ + cublasDestroy(diag_handle); + // cublasDestroy(ddot_handle); +} -void Diago_CG_GPU::diag +template +void Diago_CG_GPU::diag ( - CUFFT_COMPLEX *phi, // matrix nband*dim - double *e, + T2 *phi, // matrix nband*dim + T *e, const int &dim, const int &dmx, const int &n_band, - const double *precondition, - const double &eps, + const T *precondition, + const T &eps, const int &maxter, const bool &reorder, int ¬conv, - double &avg_iter + T &avg_iter ) { // cout<<"begin diago fft dim"<2) GlobalV::ofs_running << "Diagonal Band : " << m << endl; - cudaMemcpy(phi_m, &phi[m*dmx], dim*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); + CHECK_CUDA(cudaMemcpy(phi_m, &phi[m*dmx], dim*sizeof(T2), cudaMemcpyDeviceToDevice)); - err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } - - // cudaMemcpy(sphi, phi_m, dim * sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); + // CHECK_CUDA(cudaMemcpy(sphi, phi_m, dim * sizeof(T2), cudaMemcpyDeviceToDevice)); GlobalC::hm.hpw.s_1psi_gpu(dim, phi_m, sphi); - err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } - this->schmit_orth(dim, dmx, m, phi, sphi, phi_m); GlobalC::hm.hpw.h_1psi_gpu(dim, phi_m, hphi, sphi); - err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } - - double em_host = 0; + T em_host = 0; em_host = ddot_real(dim, phi_m, hphi); - cudaMemcpy(&e[m], &em_host, sizeof(double), cudaMemcpyHostToDevice); + CHECK_CUDA(cudaMemcpy(&e[m], &em_host, sizeof(T), cudaMemcpyHostToDevice)); int iter = 0; - double gg_last = 0.0; - double cg_norm = 0.0; - double theta = 0.0; + T gg_last = 0.0; + T cg_norm = 0.0; + T theta = 0.0; bool converged = false; // cg iteration @@ -205,26 +192,26 @@ void Diago_CG_GPU::diag g0, cg, gg_last, cg_norm, theta, phi_m);// scg used as sg converged = this->update_psi( dim, cg_norm, theta, pphi, cg, scg, phi_m , em_host, eps, hphi, sphi); // pphi is used as hcg - cudaMemcpy(&e[m], &em_host, sizeof(double), cudaMemcpyHostToDevice); + cudaMemcpy(&e[m], &em_host, sizeof(T), cudaMemcpyHostToDevice); if ( converged ) break; }//end iter - cudaMemcpy(&phi[m*dmx], phi_m, dim*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); + CHECK_CUDA(cudaMemcpy(&phi[m*dmx], phi_m, dim*sizeof(T2), cudaMemcpyDeviceToDevice)); if (!converged) { ++notconv; } - avg_iter += static_cast(iter) + 1.00; + avg_iter += static_cast(iter) + 1.00; if (m > 0 && reorder) { - NOTE("reorder bands!"); - double* e_host; - e_host = (double*)malloc(n_band*sizeof(double)); - ZEROS(e_host, n_band); - cudaMemcpy(e_host, e, n_band*sizeof(double), cudaMemcpyDeviceToHost); + ModuleBase::GlobalFunc::NOTE("reorder bands!"); + T* e_host; + e_host = (T*)malloc(n_band*sizeof(T)); + ModuleBase::GlobalFunc::ZEROS(e_host, n_band); + CHECK_CUDA(cudaMemcpy(e_host, e, n_band*sizeof(T), cudaMemcpyDeviceToHost)); if (e_host[m]-e_host[m-1]<-2.0*eps) { @@ -238,25 +225,25 @@ void Diago_CG_GPU::diag moved++; // last calculated eigenvalue should be in the i-th position: reorder - double e0 = e_host[m]; + T e0 = e_host[m]; - cudaMemcpy(pphi, &phi[m*dmx], dim*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); + CHECK_CUDA(cudaMemcpy(pphi, &phi[m*dmx], dim*sizeof(T2), cudaMemcpyDeviceToDevice)); for (int j = m;j >= i + 1;j--) { e_host[j]=e_host[j-1]; - cudaMemcpy(&phi[j*dmx], &phi[(j-1)*dmx], dim*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); + CHECK_CUDA(cudaMemcpy(&phi[j*dmx], &phi[(j-1)*dmx], dim*sizeof(T2), cudaMemcpyDeviceToDevice)); } e_host[i] = e0; - cudaMemcpy(&phi[i*dmx], pphi, dim*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); + CHECK_CUDA(cudaMemcpy(&phi[i*dmx], pphi, dim*sizeof(T2), cudaMemcpyDeviceToDevice)); // this procedure should be good if only a few inversions occur, // extremely inefficient if eigenvectors are often in bad order // (but this should not happen) } // endif - cudaMemcpy(e, e_host, n_band*sizeof(double), cudaMemcpyHostToDevice); + CHECK_CUDA(cudaMemcpy(e, e_host, n_band*sizeof(T), cudaMemcpyHostToDevice)); delete [] e_host; } //end reorder @@ -265,31 +252,32 @@ void Diago_CG_GPU::diag avg_iter /= n_band; // timer::tick("Diago_CG_GPU","diag"); - cudaFree(lagrange); - cudaFree(pphi); - cudaFree(g0); - cudaFree(cg); - cudaFree(g); - cudaFree(hphi); - cudaFree(scg); - cudaFree(sphi); - cudaFree(phi_m); - - timer::tick("Diago_CG_GPU","diag"); + CHECK_CUDA(cudaFree(lagrange)); + CHECK_CUDA(cudaFree(pphi)); + CHECK_CUDA(cudaFree(g0)); + CHECK_CUDA(cudaFree(cg)); + CHECK_CUDA(cudaFree(g)); + CHECK_CUDA(cudaFree(hphi)); + CHECK_CUDA(cudaFree(scg)); + CHECK_CUDA(cudaFree(sphi)); + CHECK_CUDA(cudaFree(phi_m)); + + ModuleBase::timer::tick("Diago_CG_GPU","diag"); return; } // end subroutine ccgdiagg -void Diago_CG_GPU::calculate_gradient( - const double* precondition, const int dim, - const CUFFT_COMPLEX *hpsi, const CUFFT_COMPLEX *spsi, - CUFFT_COMPLEX *g, CUFFT_COMPLEX *ppsi) +template +void Diago_CG_GPU::calculate_gradient( + const T* precondition, const int dim, + const T2 *hpsi, const T2 *spsi, + T2 *g, T2 *ppsi) { - if (test_cg==1) TITLE("Diago_CG_GPU","calculate_gradient"); - timer::tick("Diago_CG_GPU","calculate_grad"); + if (test_cg==1) ModuleBase::TITLE("Diago_CG_GPU","calculate_gradient"); + ModuleBase::timer::tick("Diago_CG_GPU","calculate_grad"); int thread = 512; - int block = dim / thread + 1; + int block = (dim + thread - 1) / thread; // kernel_precondition(data, res, size, precondition) // (2) PH|psi> : g[i] = hpsi[i]/precondition[i] @@ -299,45 +287,41 @@ void Diago_CG_GPU::calculate_gradient( // Update lambda ! // (4) - const double eh = this->ddot_real(dim, spsi, g); + const T eh = this->ddot_real(dim, spsi, g); // (5) - const double es = this->ddot_real(dim, spsi, ppsi); - const double lambda = eh / es; + const T es = this->ddot_real(dim, spsi, ppsi); + const T lambda = eh / es; // Update g ! kernel_get_gredient<<>>(g, ppsi, dim, lambda); // kernel_multi_add<<>>(g, g, 1, ppsi, -lambda, dim); - timer::tick("Diago_CG_GPU","calculate_grad"); - cudaError_t err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } + ModuleBase::timer::tick("Diago_CG_GPU","calculate_grad"); return; } -void Diago_CG_GPU::orthogonal_gradient( const int &dim, const int &dmx, - CUFFT_COMPLEX *g, CUFFT_COMPLEX *sg, CUFFT_COMPLEX *lagrange, - const CUFFT_COMPLEX *eigenfunction, const int m) +template +void Diago_CG_GPU::orthogonal_gradient( const int &dim, const int &dmx, + T2 *g, T2 *sg, T2 *lagrange, + const T2 *eigenfunction, const int m) { - if (test_cg==1) TITLE("Diago_CG_GPU","orthogonal_gradient"); - timer::tick("Diago_CG_GPU","orth_grad"); + if (test_cg==1) ModuleBase::TITLE("Diago_CG_GPU","orthogonal_gradient"); + ModuleBase::timer::tick("Diago_CG_GPU","orth_grad"); GlobalC::hm.hpw.s_1psi_gpu(dim, g, sg); int inc=1; - cublasHandle_t handle; - cublasCreate(&handle); + // cublasHandle_t handle; + // cublasCreate(&handle); cublasOperation_t trans1 = CUBLAS_OP_C; // ONE ZERO cufftcomplex? // cublasZgemv(handle, trans1, dim, m, ONE, eigenfunction, dmx, sg, inc, ZERO, lagrange, inc); - CUFFT_COMPLEX ONE, ZERO, NEG_ONE; + T2 ONE, ZERO, NEG_ONE; ONE.y = ZERO.x = ZERO.y = 0.0; ONE.x = 1.0; NEG_ONE.x = -1.0; - cublasZgemv(handle, trans1, dim, m, &ONE, eigenfunction, dmx, sg, inc, &ZERO, lagrange, inc); + cublasZgemv(diag_handle, trans1, dim, m, &ONE, eigenfunction, dmx, sg, inc, &ZERO, lagrange, inc); /*for (int i=0; i and |Sg> to all states (0~m-1) cublasOperation_t trans2 = CUBLAS_OP_N; - cublasZgemv(handle, trans2, dim, m, &NEG_ONE, eigenfunction, dmx, lagrange, inc, &ONE, g, inc); - cublasZgemv(handle, trans2, dim, m, &NEG_ONE, eigenfunction, dmx, lagrange, inc, &ONE, sg, inc); + cublasZgemv(diag_handle, trans2, dim, m, &NEG_ONE, eigenfunction, dmx, lagrange, inc, &ONE, g, inc); + cublasZgemv(diag_handle, trans2, dim, m, &NEG_ONE, eigenfunction, dmx, lagrange, inc, &ONE, sg, inc); /*for (int i=0; i oo = lagrange[i] * eigenfunction(i, j); + const complex oo = lagrange[i] * eigenfunction(i, j); g[j] -= oo; sg[j] -= oo; } }*/ - timer::tick("Diago_CG_GPU","orth_grad"); - cublasDestroy(handle); + ModuleBase::timer::tick("Diago_CG_GPU","orth_grad"); + // cublasDestroy(handle); return; } -void Diago_CG_GPU::calculate_gamma_cg( +template +void Diago_CG_GPU::calculate_gamma_cg( const int iter, const int dim, - const double *precondition, - const CUFFT_COMPLEX *g, - const CUFFT_COMPLEX *sg, - CUFFT_COMPLEX *psg, - CUFFT_COMPLEX *cg, - double &gg_last, - const double &cg_norm, - const double &theta, - const CUFFT_COMPLEX *psi_m) + const T *precondition, + const T2 *g, + const T2 *sg, + T2 *psg, + T2 *cg, + T &gg_last, + const T &cg_norm, + const T &theta, + const T2 *psi_m) { - if (test_cg==1) TITLE("Diago_CG_GPU","calculate_gamma_cg"); - timer::tick("Diago_CG_GPU","gamma_cg"); - double gg_inter; + if (test_cg==1) ModuleBase::TITLE("Diago_CG_GPU","calculate_gamma_cg"); + ModuleBase::timer::tick("Diago_CG_GPU","gamma_cg"); + T gg_inter; if (iter>0) { // (1) Update gg_inter! @@ -404,18 +389,12 @@ void Diago_CG_GPU::calculate_gamma_cg( // } int thread = 512; - int block = dim / thread + 1; + int block = (dim + thread - 1) / thread; kernel_precondition_inverse<<>>(psg, sg, dim, precondition); - cudaError_t err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } - // (3) Update gg_now! // gg_now = < g|P|sg > = < g|psg > - const double gg_now = this->ddot_real( dim, g, psg ); + const T gg_now = this->ddot_real( dim, g, psg ); if (iter==0) { @@ -428,13 +407,13 @@ void Diago_CG_GPU::calculate_gamma_cg( // { // cg[i] = g[i]; // } - cudaMemcpy(cg, g, dim*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); + CHECK_CUDA(cudaMemcpy(cg, g, dim*sizeof(T2), cudaMemcpyDeviceToDevice)); } else { // (4) Update gamma ! assert( gg_last != 0.0 ); - const double gamma = (gg_now - gg_inter) / gg_last; + const T gamma = (gg_now - gg_inter) / gg_last; // (5) Update gg_last ! gg_last = gg_now; @@ -447,7 +426,7 @@ void Diago_CG_GPU::calculate_gamma_cg( kernel_get_gammacg<<>>(dim, cg, g, gamma); - const double norma = gamma * cg_norm * sin(theta); + const T norma = gamma * cg_norm * sin(theta); // for (int i = 0;i < dim;i++) // { // cg[i] -= norma * psi_m[i]; @@ -455,74 +434,58 @@ void Diago_CG_GPU::calculate_gamma_cg( kernel_get_normacg<<>>(dim, cg, psi_m, norma); } - timer::tick("Diago_CG_GPU","gamma_cg"); + ModuleBase::timer::tick("Diago_CG_GPU","gamma_cg"); return; } -bool Diago_CG_GPU::update_psi( +template +bool Diago_CG_GPU::update_psi( const int dim, - double &cg_norm, - double &theta, - CUFFT_COMPLEX *hcg, - const CUFFT_COMPLEX *cg, - CUFFT_COMPLEX *scg, - CUFFT_COMPLEX *psi_m , - double &eigenvalue, - const double &threshold, - CUFFT_COMPLEX *hpsi, - CUFFT_COMPLEX *sphi) + T &cg_norm, + T &theta, + T2 *hcg, + const T2 *cg, + T2 *scg, + T2 *psi_m , + T &eigenvalue, + const T &threshold, + T2 *hpsi, + T2 *sphi) { - if (test_cg==1) TITLE("Diago_CG_GPU","update_psi"); - timer::tick("Diago_CG_GPU","update_psi"); + if (test_cg==1) ModuleBase::TITLE("Diago_CG_GPU","update_psi"); + ModuleBase::timer::tick("Diago_CG_GPU","update_psi"); int thread = 512; - int block = dim / 512 + 1; + int block = (dim + thread - 1) / thread; // pw.h_1psi(dim, cg, hcg, scg); // TODO // to cpu - - cudaError_t err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } GlobalC::hm.hpw.h_1psi_gpu(dim, cg, hcg, scg); // hpsi end - err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } cg_norm = sqrt( this->ddot_real(dim, cg, scg) ); - err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } - if (cg_norm < 1.0e-10 ) return 1; - const double a0 = this->ddot_real(dim, psi_m, hcg) * 2.0 / cg_norm; - const double b0 = this->ddot_real(dim, cg, hcg) / ( cg_norm * cg_norm ) ; + const T a0 = this->ddot_real(dim, psi_m, hcg) * 2.0 / cg_norm; + const T b0 = this->ddot_real(dim, cg, hcg) / ( cg_norm * cg_norm ) ; - const double e0 = eigenvalue; + const T e0 = eigenvalue; theta = atan( a0/ (e0-b0) )/2.0; - const double new_e = (e0 - b0) * cos(2.0*theta) + a0 * sin(2.0*theta); + const T new_e = (e0 - b0) * cos(2.0*theta) + a0 * sin(2.0*theta); - const double e1 = ( e0 + b0 + new_e ) /2.0; - const double e2 = ( e0 + b0 - new_e ) /2.0; + const T e1 = ( e0 + b0 + new_e ) /2.0; + const T e2 = ( e0 + b0 - new_e ) /2.0; if (e1>e2) { - theta += PI_HALF; + theta += ModuleBase::PI_HALF; } eigenvalue = min( e1, e2 ); - const double cost = cos(theta); - const double sint_norm = sin(theta)/cg_norm; + const T cost = cos(theta); + const T sint_norm = sin(theta)/cg_norm; // cout << "\n cg_norm = " << this->ddot(dim, cg, cg); // cout << "\n cg_norm_fac = "<< cg_norm * cg_norm; @@ -539,7 +502,7 @@ bool Diago_CG_GPU::update_psi( if ( abs(eigenvalue-e0)< threshold) { - timer::tick("Diago_CG_GPU","update_psi"); + ModuleBase::timer::tick("Diago_CG_GPU","update_psi"); return 1; } else @@ -551,105 +514,110 @@ bool Diago_CG_GPU::update_psi( // } kernel_multi_add<<>>(sphi, sphi, cost, scg, sint_norm, dim); kernel_multi_add<<>>(hpsi, hpsi, cost, hcg, sint_norm, dim); - timer::tick("Diago_CG_GPU","update_psi"); + ModuleBase::timer::tick("Diago_CG_GPU","update_psi"); return 0; } } -void Diago_CG_GPU::schmit_orth +template +void Diago_CG_GPU::schmit_orth ( const int& dim, const int& dmx, const int& m, //end - const CUFFT_COMPLEX *psi, // matrix - CUFFT_COMPLEX *sphi, - CUFFT_COMPLEX *psi_m + const T2 *psi, // matrix + T2 *sphi, + T2 *psi_m ) { - timer::tick("Diago_CG_GPU","schmit_orth"); + ModuleBase::timer::tick("Diago_CG_GPU","schmit_orth"); assert( m >= 0 ); // cout<<"orth, dim="<>>(psi_m, dim, psi_norm); GlobalC::hm.hpw.s_1psi_gpu(dim, psi_m, sphi); - cublasDestroy(handle); - timer::tick("Diago_CG_GPU","schmit_orth"); - cudaFree(lagrange); + // cublasDestroy(handle); + ModuleBase::timer::tick("Diago_CG_GPU","schmit_orth"); + CHECK_CUDA(cudaFree(lagrange)); return ; } -double Diago_CG_GPU::ddot_real +template +T Diago_CG_GPU::ddot_real ( const int &dim, - const CUFFT_COMPLEX* psi_L, - const CUFFT_COMPLEX* psi_R, + const T2* psi_L, + const T2* psi_R, const bool reduce ) { int dim2=2*dim; - cublasHandle_t handle; - cublasCreate(&handle); - double result; - cublasDdot(handle, dim2, (double*)psi_L, 1, (double*)psi_R, 1, &result); - cublasDestroy(handle); + // cublasHandle_t handle; + // cublasCreate(&handle); + T result; + // todo: + cublasDdot(diag_handle, dim2, (T*)psi_L, 1, (T*)psi_R, 1, &result); + // cublasDestroy(handle); return result; } -CUFFT_COMPLEX Diago_CG_GPU::ddot +template +T2 Diago_CG_GPU::ddot ( const int & dim, - const CUFFT_COMPLEX * psi_L, - const CUFFT_COMPLEX * psi_R + const T2 * psi_L, + const T2 * psi_R ) { // for (int i = 0; i < dim ; i++) // { // result += conj(psi_L[i]) * psi_R[i] ; // } - cublasHandle_t handle; - cublasCreate(&handle); - CUFFT_COMPLEX result; - cublasZdotc(handle, dim, psi_L, 1, psi_R, 1, &result); + // cublasHandle_t handle; + // cublasCreate(&handle); + T2 result; + cublasZdotc(diag_handle, dim, psi_L, 1, psi_R, 1, &result); // Parallel_Reduce::reduce_complex_double_pool( result ); - cublasDestroy(handle); + // cublasDestroy(handle); return result; } // end of ddot // this return -CUFFT_COMPLEX Diago_CG_GPU::ddot +template +T2 Diago_CG_GPU::ddot ( const int & dim, - const CUFFT_COMPLEX *psi, //complex + const T2 *psi, //complex const int & m, - CUFFT_COMPLEX *psik + T2 *psik ) { // assert(dim > 0) ; @@ -657,23 +625,24 @@ CUFFT_COMPLEX Diago_CG_GPU::ddot // { // result += conj(psi(m, i)) * psik[i] ; // } - cublasHandle_t handle; - cublasCreate(&handle); - CUFFT_COMPLEX result; - cublasZdotc(handle, dim, &psi[m*dim], 1, psik, 1, &result); + // cublasHandle_t handle; + // cublasCreate(&handle); + T2 result; + cublasZdotc(diag_handle, dim, &psi[m*dim], 1, psik, 1, &result); // Parallel_Reduce::reduce_complex_double_pool( result ); - cublasDestroy(handle); + // cublasDestroy(handle); return result; } // end of ddot // this return -CUFFT_COMPLEX Diago_CG_GPU::ddot +template +T2 Diago_CG_GPU::ddot ( const int & dim, - const CUFFT_COMPLEX *psi_L, + const T2 *psi_L, const int & m, - const CUFFT_COMPLEX *psi_R, + const T2 *psi_R, const int & n ) { @@ -683,12 +652,15 @@ CUFFT_COMPLEX Diago_CG_GPU::ddot // { // result += conj( psi_L(m,i) ) * psi_R(n,i) ; // } - cublasHandle_t handle; - cublasCreate(&handle); - CUFFT_COMPLEX result; - cublasZdotc(handle, dim, &psi_L[m*dim], 1, &psi_R[n*dim], 1, &result); + // cublasHandle_t handle; + // cublasCreate(&handle); + T2 result; + cublasZdotc(diag_handle, dim, &psi_L[m*dim], 1, &psi_R[n*dim], 1, &result); // Parallel_Reduce::reduce_complex_double_pool( result ); - cublasDestroy(handle); + // cublasDestroy(handle); return result; } // end of ddot + +template class Diago_CG_GPU; +// template class Diago_CG_GPU; diff --git a/source/src_pw/diago_cg_gpu.h b/source/src_pw/diago_cg_gpu.h index fa2a1d38607..48624792a75 100644 --- a/source/src_pw/diago_cg_gpu.h +++ b/source/src_pw/diago_cg_gpu.h @@ -5,8 +5,9 @@ #include "cufft.h" #include "cublas_v2.h" -typedef cufftDoubleComplex CUFFT_COMPLEX; +// typedef cufftDoubleComplex CUFFT_COMPLEX; +template class Diago_CG_GPU { public: @@ -16,98 +17,99 @@ class Diago_CG_GPU static int moved; - static double ddot_real( + T ddot_real( const int & dim, - const CUFFT_COMPLEX* psi_L, - const CUFFT_COMPLEX* psi_R, + const T2* psi_L, + const T2* psi_R, const bool reduce = true) ; - static CUFFT_COMPLEX ddot( + T2 ddot( const int & dim, - const CUFFT_COMPLEX* psi_L, - const CUFFT_COMPLEX* psi_R ) ; + const T2* psi_L, + const T2* psi_R ) ; - static CUFFT_COMPLEX ddot( + T2 ddot( const int & dim, - const CUFFT_COMPLEX *psi, // matrix + const T2 *psi, // matrix const int & m, - CUFFT_COMPLEX *psik ) ; + T2 *psik ) ; - static CUFFT_COMPLEX ddot( + T2 ddot( const int & dim, - const CUFFT_COMPLEX *psi_L, // matrix + const T2 *psi_L, // matrix const int & m, - const CUFFT_COMPLEX *psi_R, // matrix + const T2 *psi_R, // matrix const int & n) ; void diag( - CUFFT_COMPLEX *phi, // matrix - double *e, + T2 *phi, // matrix + T *e, const int &dim, const int &dmx, const int &n_band, - const double *precondition, - const double &eps, + const T *precondition, + const T &eps, const int &maxter, const bool &reorder, int ¬conv, - double &avg_iter); + T &avg_iter); - static void schmit_orth( + void schmit_orth( const int &dim, const int &dmx, const int &m, - const CUFFT_COMPLEX *psi, // matrix - CUFFT_COMPLEX *spsi, - CUFFT_COMPLEX *psi_m + const T2 *psi, // matrix + T2 *spsi, + T2 *psi_m ); private: int test_cg; + cublasHandle_t diag_handle; void calculate_gradient( - const double* precondition, + const T* precondition, const int dim, - const CUFFT_COMPLEX *hpsi, - const CUFFT_COMPLEX *spsi, - CUFFT_COMPLEX *g, - CUFFT_COMPLEX *pspsi); + const T2 *hpsi, + const T2 *spsi, + T2 *g, + T2 *pspsi); void orthogonal_gradient( const int &dim, const int &dmx, - CUFFT_COMPLEX *g, - CUFFT_COMPLEX *sg, - CUFFT_COMPLEX *lagrange, - const CUFFT_COMPLEX *eigenfunction, // matrix + T2 *g, + T2 *sg, + T2 *lagrange, + const T2 *eigenfunction, // matrix const int m); void calculate_gamma_cg( const int iter, const int dim, - const double *precondition, - const CUFFT_COMPLEX *g, - const CUFFT_COMPLEX *sg, - CUFFT_COMPLEX *psg, - CUFFT_COMPLEX *cg, - double &gg_last, - const double &cg0, - const double &theta, - const CUFFT_COMPLEX *psi_m); + const T *precondition, + const T2 *g, + const T2 *sg, + T2 *psg, + T2 *cg, + T &gg_last, + const T &cg0, + const T &theta, + const T2 *psi_m); bool update_psi( const int dim, - double &cg_norm, - double &theta, - CUFFT_COMPLEX *hcg, - const CUFFT_COMPLEX *cg, - CUFFT_COMPLEX *scg, - CUFFT_COMPLEX *psi_m , - double &eigenvalue, - const double &threshold, - CUFFT_COMPLEX *hpsi, - CUFFT_COMPLEX *spsi); + T &cg_norm, + T &theta, + T2 *hcg, + const T2 *cg, + T2 *scg, + T2 *psi_m , + T &eigenvalue, + const T &threshold, + T2 *hpsi, + T2 *spsi); }; # endif diff --git a/source/src_pw/electrons.cpp b/source/src_pw/electrons.cpp index 97687a9e776..88c96b0d3eb 100644 --- a/source/src_pw/electrons.cpp +++ b/source/src_pw/electrons.cpp @@ -205,7 +205,11 @@ void Electrons::self_consistent(const int &istep) // output the new eigenvalues and wave functions. this->c_bands(istep); - if (check_stop_now()) return; + if (check_stop_now()) + { + ModuleBase::timer::tick("Electrons","self_consistent"); + return; + } GlobalC::en.eband = 0.0; GlobalC::en.demet = 0.0; @@ -546,7 +550,7 @@ void Electrons::c_bands(const int &istep) avg_iter /= static_cast(GlobalC::kv.nkstot); } delete [] h_diag; - ModuleBase::timer::tick("electrons","c_bands"); + ModuleBase::timer::tick("Electrons","c_bands"); return; } // END SUBROUTINE c_bands_k diff --git a/source/src_pw/global.h b/source/src_pw/global.h index 7dffc1184cf..7679a7636e8 100644 --- a/source/src_pw/global.h +++ b/source/src_pw/global.h @@ -26,6 +26,19 @@ #include "../src_lcao/exx_lip.h" #include "../src_parallel/ft.h" +#ifdef __CUDA +#define CHECK_CUDA(func)\ +{\ + cudaError_t status = (func);\ + if(status != cudaSuccess)\ + {\ + printf("CUDA API failed at line %d with error: %s (%d)\n",\ + __LINE__, cudaGetErrorString(status), status);\ + }\ +} +#endif + + //========================================================== // EXPLAIN : define "GLOBAL CLASS" //========================================================== diff --git a/source/src_pw/hamilt.cu b/source/src_pw/hamilt.cu index a0164714a14..c3956da52c2 100644 --- a/source/src_pw/hamilt.cu +++ b/source/src_pw/hamilt.cu @@ -10,6 +10,23 @@ Hamilt::Hamilt() {} Hamilt::~Hamilt() {} +__global__ void cast_d2f(float *dst, double *src, int size) +{ + int i = blockIdx.x * blockDim.x + threadIdx.x; + if(i < size) + { + dst[i] = __double2float_rn(src[i]); + } +} + +__global__ void cast_f2d(double *dst, float *src, int size) +{ + int i = blockIdx.x * blockDim.x + threadIdx.x; + if(i < size) + { + dst[i] = (double)(src[i]); + } +} void Hamilt::diagH_pw( const int &istep, @@ -18,8 +35,8 @@ void Hamilt::diagH_pw( const double *precondition, double &avg_iter) { - TITLE("Hamilt","diagH_pw"); - timer::tick("Hamilt", "diagH_pw"); + ModuleBase::TITLE("Hamilt","diagH_pw"); + ModuleBase::timer::tick("Hamilt", "diagH_pw"); double avg = 0.0; // set ik0 because of mem_saver. @@ -61,7 +78,7 @@ void Hamilt::diagH_pw( { GlobalV::ofs_warning << " The diago_type " << GlobalV::KS_SOLVER << " not implemented yet." << std::endl; //xiaohui add 2013-09-02 - WARNING_QUIT("Hamilt::diago","no implemt yet."); + ModuleBase::WARNING_QUIT("Hamilt::diago","no implemt yet."); } } else @@ -85,7 +102,7 @@ void Hamilt::diagH_pw( avg_iter += 1.0; } - Diago_CG_GPU cg_gpu; + Diago_CG_GPU cg_gpu; bool reorder = true; CUFFT_COMPLEX *d_wf_evc; @@ -94,51 +111,70 @@ void Hamilt::diagH_pw( int DIM_CG_GPU2 = GlobalC::wf.npwx * GlobalV::NPOL; double *d_precondition; + // float2 *f_wf_evc; + // float *f_wf_ekb; + // int DIM_CG_GPU = GlobalC::kv.ngk[ik]; + // int DIM_CG_GPU2 = GlobalC::wf.npwx * GlobalV::NPOL; + // float *d_precondition; + if(GlobalV::NPOL==1) { - cudaMalloc((void**)&d_wf_evc, GlobalV::NBANDS * GlobalC::wf.npwx * sizeof(CUFFT_COMPLEX)); - cudaMalloc((void**)&d_wf_ekb, GlobalV::NBANDS * sizeof(double)); - cudaMalloc((void**)&d_precondition, DIM_CG_GPU * sizeof(double)); - - cudaMemcpy(d_wf_evc, GlobalC::wf.evc[ik0].c, GlobalV::NBANDS * GlobalC::wf.npwx * sizeof(CUFFT_COMPLEX), cudaMemcpyHostToDevice); - // cudaMemcpy(d_wf_ekb, wf.ekb[ik], NBANDS * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(d_precondition, precondition, DIM_CG_GPU * sizeof(double), cudaMemcpyHostToDevice); - + CHECK_CUDA(cudaMalloc((void**)&d_wf_evc, GlobalV::NBANDS * GlobalC::wf.npwx * sizeof(CUFFT_COMPLEX))); + CHECK_CUDA(cudaMalloc((void**)&d_wf_ekb, GlobalV::NBANDS * sizeof(double))); + CHECK_CUDA(cudaMalloc((void**)&d_precondition, DIM_CG_GPU * sizeof(double))); + + CHECK_CUDA(cudaMemcpy(d_wf_evc, GlobalC::wf.evc[ik0].c, GlobalV::NBANDS * GlobalC::wf.npwx * sizeof(CUFFT_COMPLEX), cudaMemcpyHostToDevice)); + // CHECK_CUDA(cudaMemcpy(d_wf_ekb, wf.ekb[ik], NBANDS * sizeof(double), cudaMemcpyHostToDevice)); + CHECK_CUDA(cudaMemcpy(d_precondition, precondition, DIM_CG_GPU * sizeof(double), cudaMemcpyHostToDevice)); + + // CHECK_CUDA(cudaMalloc((void**)&f_wf_evc, GlobalV::NBANDS * GlobalC::wf.npwx * sizeof(float2))); + // CHECK_CUDA(cudaMalloc((void**)&f_wf_ekb, GlobalV::NBANDS * sizeof(float))); + // CHECK_CUDA(cudaMalloc((void**)&f_precondition, DIM_CG_GPU * sizeof(float))); + // int thread = 512; + // int block = GlobalV::NBANDS * GlobalC::wf.npwx / thread + 1; + // int block2 = DIM_CG_GPU / thread + 1; + // cast_d2f<<>>(f_wf_evc, d_wf_evc, GlobalV::NBANDS * GlobalC::wf.npwx) + // cast_d2f<<>>(f_precondition, d_precondition, ) + + cufftPlan3d(&GlobalC::UFFT.fft_handle, GlobalC::pw.nx, GlobalC::pw.ny, GlobalC::pw.nz, CUFFT_Z2Z); cg_gpu.diag(d_wf_evc, d_wf_ekb, DIM_CG_GPU, GlobalC::wf.npwx, GlobalV::NBANDS, d_precondition, GlobalV::ETHR, GlobalV::DIAGO_CG_MAXITER, reorder, notconv, avg); + cufftDestroy(GlobalC::UFFT.fft_handle); // to cpu - cudaMemcpy(GlobalC::wf.evc[ik0].c, d_wf_evc, GlobalV::NBANDS * GlobalC::wf.npwx * sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost); - cudaMemcpy(GlobalC::wf.ekb[ik], d_wf_ekb, GlobalV::NBANDS * sizeof(double), cudaMemcpyDeviceToHost); + CHECK_CUDA(cudaMemcpy(GlobalC::wf.evc[ik0].c, d_wf_evc, GlobalV::NBANDS * GlobalC::wf.npwx * sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost)); + CHECK_CUDA(cudaMemcpy(GlobalC::wf.ekb[ik], d_wf_ekb, GlobalV::NBANDS * sizeof(double), cudaMemcpyDeviceToHost)); - cudaFree(d_wf_evc); - cudaFree(d_wf_ekb); - cudaFree(d_precondition); + CHECK_CUDA(cudaFree(d_wf_evc)); + CHECK_CUDA(cudaFree(d_wf_ekb)); + CHECK_CUDA(cudaFree(d_precondition)); } else { // to gpu - cudaMalloc((void**)&d_wf_evc, GlobalV::NBANDS * DIM_CG_GPU2 * sizeof(CUFFT_COMPLEX)); - cudaMalloc((void**)&d_wf_ekb, GlobalV::NBANDS * sizeof(double)); - cudaMalloc((void**)&d_precondition, DIM_CG_GPU2 * sizeof(double)); + CHECK_CUDA(cudaMalloc((void**)&d_wf_evc, GlobalV::NBANDS * DIM_CG_GPU2 * sizeof(CUFFT_COMPLEX))); + CHECK_CUDA(cudaMalloc((void**)&d_wf_ekb, GlobalV::NBANDS * sizeof(double))); + CHECK_CUDA(cudaMalloc((void**)&d_precondition, DIM_CG_GPU2 * sizeof(double))); - cudaMemcpy(d_wf_evc, GlobalC::wf.evc[ik0].c, GlobalV::NBANDS * DIM_CG_GPU2 * sizeof(CUFFT_COMPLEX), cudaMemcpyHostToDevice); - // cudaMemcpy(d_wf_ekb, GlobalC::wf.ekb[ik], GlobalV::NBANDS * sizeof(double), cudaMemcpyHostToDevice); - cudaMemcpy(d_precondition, precondition, DIM_CG_GPU2 * sizeof(double), cudaMemcpyHostToDevice); + CHECK_CUDA(cudaMemcpy(d_wf_evc, GlobalC::wf.evc[ik0].c, GlobalV::NBANDS * DIM_CG_GPU2 * sizeof(CUFFT_COMPLEX), cudaMemcpyHostToDevice)); + // CHECK_CUDA(cudaMemcpy(d_wf_ekb, GlobalC::wf.ekb[ik], GlobalV::NBANDS * sizeof(double), cudaMemcpyHostToDevice)); + CHECK_CUDA(cudaMemcpy(d_precondition, precondition, DIM_CG_GPU2 * sizeof(double), cudaMemcpyHostToDevice)); // do things + cufftPlan3d(&GlobalC::UFFT.fft_handle, GlobalC::pw.nx, GlobalC::pw.ny, GlobalC::pw.nz, CUFFT_Z2Z); cg_gpu.diag(d_wf_evc, d_wf_ekb, DIM_CG_GPU2, DIM_CG_GPU2, GlobalV::NBANDS, d_precondition, GlobalV::ETHR, GlobalV::DIAGO_CG_MAXITER, reorder, notconv, avg); + cufftDestroy(GlobalC::UFFT.fft_handle); // to cpu - cudaMemcpy(GlobalC::wf.evc[ik0].c, d_wf_evc, GlobalV::NBANDS * DIM_CG_GPU2 * sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost); - cudaMemcpy(GlobalC::wf.ekb[ik], d_wf_ekb, GlobalV::NBANDS * sizeof(double), cudaMemcpyDeviceToHost); + CHECK_CUDA(cudaMemcpy(GlobalC::wf.evc[ik0].c, d_wf_evc, GlobalV::NBANDS * DIM_CG_GPU2 * sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost)); + CHECK_CUDA(cudaMemcpy(GlobalC::wf.ekb[ik], d_wf_ekb, GlobalV::NBANDS * sizeof(double), cudaMemcpyDeviceToHost)); - cudaFree(d_wf_evc); - cudaFree(d_wf_ekb); - cudaFree(d_precondition); + CHECK_CUDA(cudaFree(d_wf_evc)); + CHECK_CUDA(cudaFree(d_wf_ekb)); + CHECK_CUDA(cudaFree(d_precondition)); } // P.S. : nscf is the flag about reorder. // if diagH_subspace is done once, @@ -164,7 +200,7 @@ void Hamilt::diagH_pw( } else { - WARNING_QUIT("calculate_bands","Check GlobalV::KS_SOLVER !"); + ModuleBase::WARNING_QUIT("calculate_bands","Check GlobalV::KS_SOLVER !"); } avg_iter += avg; ++ntry; @@ -178,7 +214,7 @@ void Hamilt::diagH_pw( } } - timer::tick("Hamilt","diagH_pw"); + ModuleBase::timer::tick("Hamilt","diagH_pw"); return; } @@ -209,13 +245,13 @@ void Hamilt::diagH_subspace( const int ik, const int nstart, const int n_band, - const ComplexMatrix &psi, - ComplexMatrix &evc, + const ModuleBase::ComplexMatrix &psi, + ModuleBase::ComplexMatrix &evc, double *en) { if(nstart < n_band) { - WARNING_QUIT("diagH_subspace","nstart < n_band!"); + ModuleBase::WARNING_QUIT("diagH_subspace","nstart < n_band!"); } if(GlobalV::BASIS_TYPE=="pw" || GlobalV::BASIS_TYPE=="lcao_in_pw") @@ -224,7 +260,7 @@ void Hamilt::diagH_subspace( } else { - WARNING_QUIT("diagH_subspace","Check parameters: GlobalV::BASIS_TYPE. "); + ModuleBase::WARNING_QUIT("diagH_subspace","Check parameters: GlobalV::BASIS_TYPE. "); } return; } @@ -240,14 +276,14 @@ void Hamilt::diagH_subspace( void Hamilt::diagH_LAPACK( const int nstart, const int nbands, - const ComplexMatrix &hc, - const ComplexMatrix &sc, + const ModuleBase::ComplexMatrix &hc, + const ModuleBase::ComplexMatrix &sc, const int ldh, // nstart double *e, - ComplexMatrix &hvec) + ModuleBase::ComplexMatrix &hvec) { - TITLE("Hamilt","diagH_LAPACK"); - timer::tick("Hamilt","diagH_LAPACK"); + ModuleBase::TITLE("Hamilt","diagH_LAPACK"); + ModuleBase::timer::tick("Hamilt","diagH_LAPACK"); int lwork=0; //======================================== @@ -255,8 +291,8 @@ void Hamilt::diagH_LAPACK( // ILAENV returns optimal block size "nb" //======================================== - ComplexMatrix sdum(nstart, ldh); - ComplexMatrix hdum; + ModuleBase::ComplexMatrix sdum(nstart, ldh); + ModuleBase::ComplexMatrix hdum; sdum = sc; @@ -281,7 +317,7 @@ void Hamilt::diagH_LAPACK( } std::complex *work = new std::complex[lwork]; - ZEROS(work, lwork); + ModuleBase::GlobalFunc::ZEROS(work, lwork); //===================================================================== // input s and (see below) h are copied so that they are not destroyed @@ -299,7 +335,7 @@ void Hamilt::diagH_LAPACK( } double *rwork = new double[rwork_dim]; - ZEROS( rwork, rwork_dim ); + ModuleBase::GlobalFunc::ZEROS( rwork, rwork_dim ); if (all_eigenvalues) { @@ -317,9 +353,9 @@ void Hamilt::diagH_LAPACK( int *iwork = new int [5*nstart]; int *ifail = new int[nstart]; - ZEROS(rwork,7*nstart); - ZEROS(iwork,5*nstart); - ZEROS(ifail,nstart); + ModuleBase::GlobalFunc::ZEROS(rwork,7*nstart); + ModuleBase::GlobalFunc::ZEROS(iwork,5*nstart); + ModuleBase::GlobalFunc::ZEROS(ifail,nstart); hdum.create(nstart, ldh); hdum = hc; @@ -363,6 +399,6 @@ void Hamilt::diagH_LAPACK( delete[] rwork; delete[] work; - timer::tick("Hamilt","diagH_LAPACK"); + ModuleBase::timer::tick("Hamilt","diagH_LAPACK"); return; } diff --git a/source/src_pw/hamilt_pw_gpu.cu b/source/src_pw/hamilt_pw_gpu.cu index b931162ebf3..0da3132a247 100644 --- a/source/src_pw/hamilt_pw_gpu.cu +++ b/source/src_pw/hamilt_pw_gpu.cu @@ -62,6 +62,9 @@ Hamilt_PW::Hamilt_PW() // spsi = new complex[1]; // GR_index = new int[1]; // Bec = new complex[1]; +#ifdef __CUDA + cublasCreate(&hpw_handle); +#endif } Hamilt_PW::~Hamilt_PW() @@ -71,7 +74,9 @@ Hamilt_PW::~Hamilt_PW() delete[] GR_index; // delete[] Bec; #ifdef __CUDA - cudaFree(GR_index_d); + cudaFree(GR_index_d); + cublasDestroy(hpw_handle); + // CHECK_CUDA(cudaFree(GR_index_d)); #endif } @@ -82,7 +87,7 @@ void Hamilt_PW::allocate( const int &nkb, const int &nrxx) { - TITLE("Hamilt_PW_GPU","allocate"); + ModuleBase::TITLE("Hamilt_PW_GPU","allocate"); assert(npwx > 0); assert(npol > 0); @@ -98,8 +103,8 @@ void Hamilt_PW::allocate( GR_index = new int[nrxx]; #ifdef __CUDA - cudaFree(GR_index_d); - cudaMalloc((void**)&GR_index_d, nrxx*sizeof(int)); + CHECK_CUDA(cudaFree(GR_index_d)); + CHECK_CUDA(cudaMalloc((void**)&GR_index_d, nrxx*sizeof(int))); #endif // ZEROS(this->hpsi, npwx * npol); // ZEROS(this->spsi, npwx * npol); @@ -111,7 +116,7 @@ void Hamilt_PW::allocate( void Hamilt_PW::init_k(const int ik) { - TITLE("Hamilt_PW_GPU","init_k"); + ModuleBase::TITLE("Hamilt_PW_GPU","init_k"); // mohan add 2010-09-30 // (1) Which spin to use. if(GlobalV::NSPIN==2) @@ -148,7 +153,7 @@ void Hamilt_PW::init_k(const int ik) } // cout<<"init_K"<GR_index_d, GR_index, GlobalC::pw.nrxx*sizeof(int), cudaMemcpyHostToDevice); + CHECK_CUDA(cudaMemcpy(this->GR_index_d, GR_index, GlobalC::pw.nrxx*sizeof(int), cudaMemcpyHostToDevice)); // delete [] GR_index_tmp; #endif @@ -168,19 +173,19 @@ void Hamilt_PW::diagH_subspace( const int ik, const int nstart, const int n_band, - const ComplexMatrix &psi, - ComplexMatrix &evc, + const ModuleBase::ComplexMatrix &psi, + ModuleBase::ComplexMatrix &evc, double *en) { - TITLE("Hamilt_PW","diagH_subspace"); - timer::tick("Hamilt_PW","diagH_subspace"); + ModuleBase::TITLE("Hamilt_PW_GPU","diagH_subspace"); + ModuleBase::timer::tick("Hamilt_PW_GPU","diagH_subspace"); assert(nstart!=0); assert(n_band!=0); - ComplexMatrix hc(nstart, nstart); - ComplexMatrix sc(nstart, nstart); - ComplexMatrix hvec(nstart,n_band); + ModuleBase::ComplexMatrix hc(nstart, nstart); + ModuleBase::ComplexMatrix sc(nstart, nstart); + ModuleBase::ComplexMatrix hvec(nstart,n_band); int dmin=0; int dmax=0; @@ -207,10 +212,10 @@ void Hamilt_PW::diagH_subspace( char trans1 = 'C'; char trans2 = 'N'; - zgemm_(&trans1,&trans2,&nstart,&nstart,&dmin,&ONE,psi.c,&dmax,aux,&dmax,&ZERO,hc.c,&nstart); + zgemm_(&trans1,&trans2,&nstart,&nstart,&dmin,&ModuleBase::ONE,psi.c,&dmax,aux,&dmax,&ModuleBase::ZERO,hc.c,&nstart); hc=transpose(hc,false); - zgemm_(&trans1,&trans2,&nstart,&nstart,&dmin,&ONE,psi.c,&dmax,psi.c,&dmax,&ZERO,sc.c,&nstart); + zgemm_(&trans1,&trans2,&nstart,&nstart,&dmin,&ModuleBase::ONE,psi.c,&dmax,psi.c,&dmax,&ModuleBase::ZERO,sc.c,&nstart); sc=transpose(sc,false); delete []aux; @@ -341,12 +346,12 @@ void Hamilt_PW::diagH_subspace( &dmax, // m: row of A,C &n_band, // n: col of B,C &nstart, // k: col of A, row of B - &ONE, // alpha + &ModuleBase::ONE, // alpha psi.c, // A &dmax, // LDA: if(N) max(1,m) if(T) max(1,k) hvec.c, // B &n_band, // LDB: if(N) max(1,k) if(T) max(1,n) - &ZERO, // belta + &ModuleBase::ZERO, // belta evc.c, // C &dmax ); // LDC: if(N) max(1, m) } @@ -357,8 +362,8 @@ void Hamilt_PW::diagH_subspace( // qianrui improve this part 2021-3-13 char transa = 'N'; char transb = 'T'; - ComplexMatrix evctmp(n_band, dmin,false); - zgemm_(&transa,&transb,&dmin,&n_band,&nstart,&ONE,psi.c,&dmax,hvec.c,&n_band,&ZERO,evctmp.c,&dmin); + ModuleBase::ComplexMatrix evctmp(n_band, dmin,false); + zgemm_(&transa,&transb,&dmin,&n_band,&nstart,&ModuleBase::ONE,psi.c,&dmax,hvec.c,&n_band,&ModuleBase::ZERO,evctmp.c,&dmin); for(int ib=0; ibh_psi_gpu(psi, hpsi); int thread = 512; - int block = npw_in / thread + 1; + int block = (npw_in + thread - 1) / thread; kernel_copy<<>>(npw_in, spsi, psi); return; } void Hamilt_PW::s_1psi_gpu(const int dim, const CUFFT_COMPLEX *psi, CUFFT_COMPLEX *spsi) { - cudaMemcpy(spsi, psi, dim*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); + CHECK_CUDA(cudaMemcpy(spsi, psi, dim*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice)); return; } @@ -427,7 +432,7 @@ void Hamilt_PW::s_1psi void Hamilt_PW::h_psi_gpu(const CUFFT_COMPLEX *psi_in, CUFFT_COMPLEX *hpsi, const int m) { - timer::tick("Hamilt_PW_GPU","h_psi"); + ModuleBase::timer::tick("Hamilt_PW_GPU","h_psi"); // int i = 0; // int j = 0; // int ig= 0; @@ -443,24 +448,24 @@ void Hamilt_PW::h_psi_gpu(const CUFFT_COMPLEX *psi_in, CUFFT_COMPLEX *hpsi, cons //------------------------------------ CUFFT_COMPLEX *tmhpsi; const CUFFT_COMPLEX *tmpsi_in; - timer::tick("Hamilt_PW_GPU","kinetic"); + ModuleBase::timer::tick("Hamilt_PW_GPU","kinetic"); if(GlobalV::T_IN_H) { tmhpsi = hpsi; tmpsi_in = psi_in; double* d_g2kin; - cudaMalloc((void**)&d_g2kin, GlobalC::wf.npwx*sizeof(double)); - cudaMemcpy(d_g2kin, GlobalC::wf.g2kin, GlobalC::wf.npw*sizeof(double), cudaMemcpyHostToDevice); + CHECK_CUDA(cudaMalloc((void**)&d_g2kin, GlobalC::wf.npwx*sizeof(double))); + CHECK_CUDA(cudaMemcpy(d_g2kin, GlobalC::wf.g2kin, GlobalC::wf.npw*sizeof(double), cudaMemcpyHostToDevice)); for(int ib = 0 ; ib < m; ++ib) { // cout<<"in hpsi-Kinetic, iband = "<>>(GlobalC::wf.npw, tmhpsi, tmpsi_in, d_g2kin); - // if(GlobalC::::NSPIN==4){ + // if(GlobalC::NSPIN==4){ // for(ig=GlobalC::wf.npw; ig < GlobalC::wf.npwx; ++ig) // { // tmhpsi[ig] = 0; @@ -481,19 +486,15 @@ void Hamilt_PW::h_psi_gpu(const CUFFT_COMPLEX *psi_in, CUFFT_COMPLEX *hpsi, cons tmhpsi += GlobalC::wf.npwx; tmpsi_in += GlobalC::wf.npwx; } - cudaFree(d_g2kin); + CHECK_CUDA(cudaFree(d_g2kin)); } - cudaError_t err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } - timer::tick("Hamilt_PW_GPU","kinetic"); + + ModuleBase::timer::tick("Hamilt_PW_GPU","kinetic"); //------------------------------------ //(2) the local potential. //----------------------------------- - timer::tick("Hamilt_PW_GPU","vloc"); + ModuleBase::timer::tick("Hamilt_PW_GPU","vloc"); // ... if(GlobalV::VL_IN_H) { @@ -503,18 +504,18 @@ void Hamilt_PW::h_psi_gpu(const CUFFT_COMPLEX *psi_in, CUFFT_COMPLEX *hpsi, cons double *d_vr_eff1; CUFFT_COMPLEX *d_porter; - // cudaMalloc((void**)&d_GR_index, GlobalC::wf.npwx * sizeof(int)); - cudaMalloc((void**)&d_vr_eff1, GlobalC::pw.nrxx * sizeof(double)); - cudaMalloc((void**)&d_porter, GlobalC::pw.nrxx * sizeof(CUFFT_COMPLEX)); + // CHECK_CUDA(cudaMalloc((void**)&d_GR_index, GlobalC::wf.npwx * sizeof(int))); + CHECK_CUDA(cudaMalloc((void**)&d_vr_eff1, GlobalC::pw.nrxx * sizeof(double))); + CHECK_CUDA(cudaMalloc((void**)&d_porter, GlobalC::pw.nrxx * sizeof(CUFFT_COMPLEX))); - cudaMemcpy(d_vr_eff1, GlobalC::pot.vr_eff1, GlobalC::pw.nrxx*sizeof(double), cudaMemcpyHostToDevice); + CHECK_CUDA(cudaMemcpy(d_vr_eff1, GlobalC::pot.vr_eff1, GlobalC::pw.nrxx*sizeof(double), cudaMemcpyHostToDevice)); // cout<<"NSPIN = "<add_nonlocal_pp_gpu(hpsi, becp, d_vkb_c, m); - cublasDestroy(handle); - cudaFree(becp); - cudaFree(d_vkb_c); + // cublasDestroy(handle); + CHECK_CUDA(cudaFree(becp)); + CHECK_CUDA(cudaFree(d_vkb_c)); // cout<<"nonlocal end"< *psi_in, std::complex *hpsi, const int m) { - timer::tick("Hamilt_PW","h_psi_cpu"); + ModuleBase::timer::tick("Hamilt_PW","h_psi_cpu"); int i = 0; int j = 0; int ig= 0; @@ -673,7 +669,7 @@ void Hamilt_PW::h_psi(const std::complex *psi_in, std::complex * for(int ib = 0 ; ib < m; ++ib) { if(GlobalV::NSPIN!=4){ - ZEROS( GlobalC::UFFT.porter, GlobalC::pw.nrxx); + ModuleBase::GlobalFunc::ZEROS( GlobalC::UFFT.porter, GlobalC::pw.nrxx); GlobalC::UFFT.RoundTrip( tmpsi_in, GlobalC::pot.vr_eff1, GR_index, GlobalC::UFFT.porter ); for (j = 0;j < GlobalC::wf.npw;j++) { @@ -683,8 +679,8 @@ void Hamilt_PW::h_psi(const std::complex *psi_in, std::complex * else { std::complex* porter1 = new std::complex[GlobalC::pw.nrxx]; - ZEROS( GlobalC::UFFT.porter, GlobalC::pw.nrxx); - ZEROS( porter1, GlobalC::pw.nrxx); + ModuleBase::GlobalFunc::ZEROS( GlobalC::UFFT.porter, GlobalC::pw.nrxx); + ModuleBase::GlobalFunc::ZEROS( porter1, GlobalC::pw.nrxx); for (int ig=0; ig< GlobalC::wf.npw; ig++) { GlobalC::UFFT.porter[ GR_index[ig] ] = tmpsi_in[ig]; @@ -726,7 +722,7 @@ void Hamilt_PW::h_psi(const std::complex *psi_in, std::complex * //------------------------------------ // (3) the nonlocal pseudopotential. //------------------------------------ - timer::tick("Hamilt_PW","vnl"); + ModuleBase::timer::tick("Hamilt_PW","vnl"); if(GlobalV::VNL_IN_H) { if ( GlobalC::ppcell.nkb > 0) @@ -734,18 +730,18 @@ void Hamilt_PW::h_psi(const std::complex *psi_in, std::complex * //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< //qianrui optimize 2021-3-31 int nkb=GlobalC::ppcell.nkb; - ComplexMatrix becp(GlobalV::NPOL * m, nkb, false); + ModuleBase::ComplexMatrix becp(GlobalV::NPOL * m, nkb, false); char transa = 'C'; char transb = 'N'; if(m==1 && GlobalV::NPOL==1) { int inc = 1; - zgemv_(&transa, &GlobalC::wf.npw, &nkb, &ONE, GlobalC::ppcell.vkb.c, &GlobalC::wf.npwx, psi_in, &inc, &ZERO, becp.c, &inc); + zgemv_(&transa, &GlobalC::wf.npw, &nkb, &ModuleBase::ONE, GlobalC::ppcell.vkb.c, &GlobalC::wf.npwx, psi_in, &inc, &ModuleBase::ZERO, becp.c, &inc); } else { int npm = GlobalV::NPOL * m; - zgemm_(&transa,&transb,&nkb,&npm,&GlobalC::wf.npw,&ONE,GlobalC::ppcell.vkb.c,&GlobalC::wf.npwx,psi_in,&GlobalC::wf.npwx,&ZERO,becp.c,&nkb); + zgemm_(&transa,&transb,&nkb,&npm,&GlobalC::wf.npw,&ModuleBase::ONE,GlobalC::ppcell.vkb.c,&GlobalC::wf.npwx,psi_in,&GlobalC::wf.npwx,&ModuleBase::ZERO,becp.c,&nkb); //add_nonlocal_pp is moddified, thus tranpose not needed here. //if(GlobalV::NONCOLIN) //{ @@ -803,7 +799,7 @@ void Hamilt_PW::h_psi(const std::complex *psi_in, std::complex * { for(int j=0; j<3; j++) { - ZEROS( GlobalC::UFFT.porter, GlobalC::pw.nrxx); + ModuleBase::GlobalFunc::ZEROS( GlobalC::UFFT.porter, GlobalC::pw.nrxx); for (int ig = 0;ig < GlobalC::kv.ngk[GlobalV::CURRENT_K] ; ig++) { double fact = GlobalC::pw.get_GPlusK_cartesian_projection(GlobalV::CURRENT_K,GlobalC::wf.igk(GlobalV::CURRENT_K,ig),j) * GlobalC::ucell.tpiba; @@ -827,7 +823,7 @@ void Hamilt_PW::h_psi(const std::complex *psi_in, std::complex * } } // timer::tick("Hamilt_PW","meta"); - timer::tick("Hamilt_PW","h_psi_cpu"); + ModuleBase::timer::tick("Hamilt_PW","h_psi_cpu"); return; } @@ -838,7 +834,7 @@ void Hamilt_PW::add_nonlocal_pp_gpu( const CUFFT_COMPLEX *d_vkb_c, const int m) { - timer::tick("Hamilt_PW","add_nonlocal_pp_gpu"); + ModuleBase::timer::tick("Hamilt_PW","add_nonlocal_pp_gpu"); // number of projectors int nkb = GlobalC::ppcell.nkb; @@ -846,8 +842,8 @@ void Hamilt_PW::add_nonlocal_pp_gpu( // complex *ps = new complex [nkb * GlobalV::NPOL * m]; // ZEROS(ps, GlobalV::NPOL * m * nkb); CUFFT_COMPLEX *ps; - cudaMalloc((void**)&ps, nkb * GlobalV::NPOL * m * sizeof(CUFFT_COMPLEX)); - cudaMemset(ps, 0, GlobalV::NPOL * m * sizeof(CUFFT_COMPLEX)); + CHECK_CUDA(cudaMalloc((void**)&ps, nkb * GlobalV::NPOL * m * sizeof(CUFFT_COMPLEX))); + CHECK_CUDA(cudaMemset(ps, 0, GlobalV::NPOL * m * sizeof(CUFFT_COMPLEX))); int sum = 0; int iat = 0; @@ -859,15 +855,15 @@ void Hamilt_PW::add_nonlocal_pp_gpu( const int nproj = GlobalC::ucell.atoms[it].nh; const int nprojx = GlobalC::ppcell.nhm; double *cur_deeq; - cudaMalloc((void**)&cur_deeq, nprojx*nprojx*sizeof(double)); + CHECK_CUDA(cudaMalloc((void**)&cur_deeq, nprojx*nprojx*sizeof(double))); for (int ia=0; ia>>(ps, cur_deeq, becp, nproj, nprojx, sum, m, nkb); @@ -878,23 +874,17 @@ void Hamilt_PW::add_nonlocal_pp_gpu( } //end nt // } - cudaError_t err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } - cublasOperation_t transa = CUBLAS_OP_N; cublasOperation_t transb = CUBLAS_OP_T; - cublasHandle_t handle; - cublasCreate(&handle); + // cublasHandle_t handle; + // cublasCreate(&handle); CUFFT_COMPLEX ONE; ONE.y = 0.0; ONE.x = 1.0; if(GlobalV::NPOL==1 && m==1) { int inc = 1; - cublasZgemv(handle, + cublasZgemv(hpw_handle, transa, GlobalC::wf.npw, GlobalC::ppcell.nkb, @@ -910,7 +900,7 @@ void Hamilt_PW::add_nonlocal_pp_gpu( else { int npm = GlobalV::NPOL*m; - cublasZgemm(handle, + cublasZgemm(hpw_handle, transa, transb, GlobalC::wf.npw, @@ -926,16 +916,10 @@ void Hamilt_PW::add_nonlocal_pp_gpu( GlobalC::wf.npwx); } - err = cudaGetLastError(); - if (err != cudaSuccess) - { - cout << "Cuda error: "<< cudaGetErrorString(err) <<" in "<< __LINE__ << endl; - } - // delete[] ps; - cudaFree(ps); - cublasDestroy(handle); - timer::tick("Hamilt_PW","add_nonlocal_pp_gpu"); + CHECK_CUDA(cudaFree(ps)); + // cublasDestroy(handle); + ModuleBase::timer::tick("Hamilt_PW","add_nonlocal_pp_gpu"); return; } @@ -944,13 +928,13 @@ void Hamilt_PW::add_nonlocal_pp( const std::complex *becp, const int m) { - timer::tick("Hamilt_PW","add_nonlocal_pp"); + ModuleBase::timer::tick("Hamilt_PW","add_nonlocal_pp"); // number of projectors int nkb = GlobalC::ppcell.nkb; std::complex *ps = new std::complex [nkb * GlobalV::NPOL * m]; - ZEROS(ps, GlobalV::NPOL * m * nkb); + ModuleBase::GlobalFunc::ZEROS(ps, GlobalV::NPOL * m * nkb); int sum = 0; int iat = 0; @@ -1041,12 +1025,12 @@ void Hamilt_PW::add_nonlocal_pp( zgemv_(&transa, &GlobalC::wf.npw, &GlobalC::ppcell.nkb, - &ONE, + &ModuleBase::ONE, GlobalC::ppcell.vkb.c, &GlobalC::wf.npwx, ps, &inc, - &ONE, + &ModuleBase::ONE, hpsi_in, &inc); } @@ -1058,12 +1042,12 @@ void Hamilt_PW::add_nonlocal_pp( &GlobalC::wf.npw, &npm, &GlobalC::ppcell.nkb, - &ONE, + &ModuleBase::ONE, GlobalC::ppcell.vkb.c, &GlobalC::wf.npwx, ps, &npm, - &ONE, + &ModuleBase::ONE, hpsi_in, &GlobalC::wf.npwx); } @@ -1098,6 +1082,6 @@ void Hamilt_PW::add_nonlocal_pp( //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> delete[] ps; - timer::tick("Hamilt_PW","add_nonlocal_pp"); + ModuleBase::timer::tick("Hamilt_PW","add_nonlocal_pp"); return; } diff --git a/source/src_pw/hamilt_pw_gpu.h b/source/src_pw/hamilt_pw_gpu.h index 98da61651bb..06dabc6c4ba 100644 --- a/source/src_pw/hamilt_pw_gpu.h +++ b/source/src_pw/hamilt_pw_gpu.h @@ -28,7 +28,7 @@ class Hamilt_PW void cal_err ( const int &npw, - ComplexMatrix &psi, + ModuleBase::ComplexMatrix &psi, const int &nband, double *em, double *err @@ -38,7 +38,7 @@ class Hamilt_PW friend class Diago_David; // friend class Diago_CG; - friend class Diago_CG_GPU; + template friend class Diago_CG_GPU; friend class Exx_Lip; friend class Hamilt; friend class Stochastic_Iter; @@ -46,8 +46,8 @@ class Hamilt_PW void diagH_subspace(const int ik, const int nstart, const int nbnd, - const ComplexMatrix &psi, - ComplexMatrix &evc, + const ModuleBase::ComplexMatrix &psi, + ModuleBase::ComplexMatrix &evc, double *en); void h_1psi_gpu( @@ -88,6 +88,7 @@ class Hamilt_PW #ifdef __CUDA int *GR_index_d; + cublasHandle_t hpw_handle; #endif // add contributions of h*psi from @@ -119,7 +120,7 @@ class Hamilt_PW const std::complex * psi_R )const ; std::complex ddot( const int & npw, - const ComplexMatrix &psi, + const ModuleBase::ComplexMatrix &psi, const int & m, const std::complex *psik )const ; @@ -128,7 +129,7 @@ class Hamilt_PW void diag_zheev ( const int& npw, - ComplexMatrix& psi, + ModuleBase::ComplexMatrix& psi, const int& nband, double *em, double *err diff --git a/source/src_pw/magnetism.cpp b/source/src_pw/magnetism.cpp index 607404e1344..84265f5a4d9 100644 --- a/source/src_pw/magnetism.cpp +++ b/source/src_pw/magnetism.cpp @@ -7,19 +7,19 @@ Magnetism::Magnetism() { this->tot_magnetization = 0.0; this->abs_magnetization = 0.0; - this->start_magnetization = new double[10]; + //this->start_magnetization = new double[10]; - m_loc_ = new ModuleBase::Vector3 [1]; - angle1_ = new double[1]; - angle2_ = new double[1]; + //m_loc_ = new ModuleBase::Vector3 [1]; + //angle1_ = new double[1]; + //angle2_ = new double[1]; } Magnetism::~Magnetism() { - delete[] this->start_magnetization; - delete[] m_loc_; - delete[] angle1_; - delete[] angle2_; + //delete[] this->start_magnetization; + //delete[] m_loc_; + //delete[] angle1_; + //delete[] angle2_; } #ifndef __CELL @@ -136,7 +136,7 @@ double Magnetism::get_neldw(void) // } // return neldw; } - +/* void Magnetism::cal_ux(const int ntype) { double amag, uxmod; @@ -181,7 +181,7 @@ void Magnetism::cal_ux(const int ntype) } return; } - +*/ bool Magnetism::judge_parallel(double a[3], ModuleBase::Vector3 b) { bool jp=false; diff --git a/source/src_pw/magnetism.h b/source/src_pw/magnetism.h index 09c16697db5..ddcf7f7a3b3 100644 --- a/source/src_pw/magnetism.h +++ b/source/src_pw/magnetism.h @@ -35,7 +35,7 @@ class Magnetism ModuleBase::Vector3 *m_loc_; //magnetization for each element along c-axis double *angle1_; //angle between c-axis and real spin std::vector double *angle2_; //angle between a-axis and real spin std::vector projection in ab-plane - void cal_ux(const int ntype); + //void cal_ux(const int ntype); double ux_[3]; bool lsign_; diff --git a/source/src_pw/potential_libxc.cpp b/source/src_pw/potential_libxc.cpp index c3d13669fc1..2bc7f57bf46 100644 --- a/source/src_pw/potential_libxc.cpp +++ b/source/src_pw/potential_libxc.cpp @@ -356,7 +356,7 @@ Potential_Libxc::cal_input( { if(GlobalC::xcf.igcx||GlobalC::xcf.igcc) { - GlobalC::ucell.magnet.cal_ux(GlobalC::ucell.ntype); + GlobalC::ucell.cal_ux(); } for( size_t ir=0; ir!=GlobalC::pw.nrxx; ++ir ) { diff --git a/source/src_pw/pw_basis.cpp b/source/src_pw/pw_basis.cpp index 65fc2ef0fdf..a1bb9a8bca5 100644 --- a/source/src_pw/pw_basis.cpp +++ b/source/src_pw/pw_basis.cpp @@ -56,9 +56,11 @@ PW_Basis::~PW_Basis() delete [] cutgg_num_table; #ifdef __MPI +#ifndef __CUDA delete [] gcar; delete [] gdirect; delete [] gg; +#endif #endif delete [] ggs; @@ -168,6 +170,9 @@ void PW_Basis::gen_pw(std::ofstream &runlog, const UnitCell &Ucell_in, const K_V } #ifdef __MPI +#ifdef __CUDA + bool cutgg_flag = false; +#else this->divide_fft_grid(); bool cutgg_flag = true; @@ -181,6 +186,7 @@ void PW_Basis::gen_pw(std::ofstream &runlog, const UnitCell &Ucell_in, const K_V //{ // GlobalV::ofs_running << " Turn on the cutgg function." << std::endl; //} +#endif #else // mohan update 2011-09-21 this->nbzp=nbz; //nbz shoud equal nz for single proc. @@ -336,6 +342,11 @@ void PW_Basis::gen_pw(std::ofstream &runlog, const UnitCell &Ucell_in, const K_V PW_complement::setup_GVectors(Ucell->G, ngmc_g, gg_global, gdirect_global, gcar_global); #ifdef __MPI +#ifdef __CUDA + this->get_GVectors(); + FFT_wfc.setupFFT3D(this->nx, this->ny,this->nz); + FFT_chg.setupFFT3D(this->ncx, this->ncy,this->ncz); +#else //FFT_chg.fft_map(this->ig2fftc, this->ngmc, ngmc_g); //FFT_wfc.fft_map(this->ig2fftw, this->ngmw, ngmc_g); FFT_chg.fft_map(this->ig2fftc, this->ngmc, ngmc_g, 0); //LiuXh add 20180619 @@ -345,6 +356,7 @@ void PW_Basis::gen_pw(std::ofstream &runlog, const UnitCell &Ucell_in, const K_V FFT_wfc.setup_MPI_FFT3D(this->nx, this->ny, this->nz,this->nrxx,1); FFT_chg.setup_MPI_FFT3D(this->ncx, this->ncy, this->ncz,this->nrxx,1); +#endif #else this->get_GVectors(); FFT_wfc.setupFFT3D(this->nx, this->ny,this->nz); @@ -606,7 +618,7 @@ void PW_Basis::get_MPI_GVectors(void) } //===================================== }//end setup_mpi_GVectors -#else +// #else void PW_Basis::get_GVectors(void) { if (GlobalV::test_pw) ModuleBase::TITLE("PW_Basis","get_GVectors"); diff --git a/source/src_pw/pw_basis.h b/source/src_pw/pw_basis.h index ccb7c0fc7cf..0f0eb32773b 100644 --- a/source/src_pw/pw_basis.h +++ b/source/src_pw/pw_basis.h @@ -132,7 +132,7 @@ class PW_Basis void divide_fft_grid(void); void get_MPI_GVectors(void); void columns_and_pw_distribution_2(void); -#else +// #else void get_GVectors(void); #endif diff --git a/source/src_pw/pw_complement.cpp b/source/src_pw/pw_complement.cpp index 2627513d2ae..82ca0e51054 100644 --- a/source/src_pw/pw_complement.cpp +++ b/source/src_pw/pw_complement.cpp @@ -314,7 +314,7 @@ void PW_complement::setup_GVectors( } -#ifndef __MPI +// #ifndef __MPI void PW_complement::get_ngmw(const int &ngmc, const double& ggwfc2, const double* gg_global, int &ngmw) { int ng = 0; @@ -389,7 +389,7 @@ void PW_complement::get_ig2fftc(const int &ngmc, const int &ncx, const int &ncy, } return; } -#endif +// #endif //LiuXh add a new function here, //20180515 diff --git a/source/src_pw/pw_complement.h b/source/src_pw/pw_complement.h index 7379e0f69ef..b24dcf77586 100644 --- a/source/src_pw/pw_complement.h +++ b/source/src_pw/pw_complement.h @@ -40,7 +40,7 @@ void get_total_pw_after_vc(double* ig2sort0, double* ig2sort, ModuleBase::Vector const ModuleBase::Matrix3& GGT0, int& ngm); // number of total plane waves. -#ifndef __MPI +// #ifndef __MPI void get_ngmw(const int &ngmc, const double& ggwfc2, const double* gg_global, int &ngmw); @@ -53,7 +53,7 @@ void get_ig2fftw(const int &ngmw, const int &nx, const int &ny, const int &nz, //========================================================== void get_ig2fftc(const int &ngmc, const int &ncx, const int &ncy, const int &ncz, const ModuleBase::Vector3 *ig, int* ig1, int *ig2, int *ig3, int *ig2fftc); -#endif +// #endif } diff --git a/source/src_pw/stress_func_cc.cpp b/source/src_pw/stress_func_cc.cpp index 8823e65df8d..f874e97a160 100644 --- a/source/src_pw/stress_func_cc.cpp +++ b/source/src_pw/stress_func_cc.cpp @@ -29,6 +29,7 @@ void Stress_Func::stress_cc(ModuleBase::matrix& sigma, const bool is_pw) if(judge==0) { + ModuleBase::timer::tick("Stress_Func","stress_cc"); return; } diff --git a/source/src_pw/stress_func_gga.cpp b/source/src_pw/stress_func_gga.cpp index a0e0be5b213..06b2071b12d 100644 --- a/source/src_pw/stress_func_gga.cpp +++ b/source/src_pw/stress_func_gga.cpp @@ -10,6 +10,7 @@ void Stress_Func::stress_gga(ModuleBase::matrix& sigma) if (GlobalC::xcf.igcx == 0 && GlobalC::xcf.igcc == 0) { + ModuleBase::timer::tick("Stress_Func","stress_gga"); return; } double sigma_gradcorr[3][3]; diff --git a/source/src_pw/stress_func_nl.cpp b/source/src_pw/stress_func_nl.cpp index a9ffcdb977b..d54f83842fb 100644 --- a/source/src_pw/stress_func_nl.cpp +++ b/source/src_pw/stress_func_nl.cpp @@ -8,8 +8,11 @@ void Stress_Func::stress_nl(ModuleBase::matrix& sigma){ ModuleBase::timer::tick("Stress_Func","stres_nl"); const int nkb = GlobalC::ppcell.nkb; - if(nkb == 0) return; - + if(nkb == 0) + { + ModuleBase::timer::tick("Stress_Func","stres_nl"); + return; + } double sigmanlc[3][3]; for(int l=0;l<3;l++) { diff --git a/source/src_pw/stress_pw.cpp b/source/src_pw/stress_pw.cpp index 465f457b67c..1b61c1a06c9 100644 --- a/source/src_pw/stress_pw.cpp +++ b/source/src_pw/stress_pw.cpp @@ -117,6 +117,7 @@ void Stress_PW::cal_stress(ModuleBase::matrix& sigmatot) this->print_stress("NLCC STRESS",sigmaxcc,GlobalV::TEST_STRESS,ry); this->print_stress("TOTAL STRESS",sigmatot,GlobalV::TEST_STRESS,ry); } + ModuleBase::timer::tick("Stress_PW","cal_stress"); return; } diff --git a/source/src_pw/use_fft.h b/source/src_pw/use_fft.h index f04a96ba8ed..bdd806a0bfb 100644 --- a/source/src_pw/use_fft.h +++ b/source/src_pw/use_fft.h @@ -52,6 +52,7 @@ class Use_FFT std::complex *psic); #ifdef __CUDA + cufftHandle fft_handle; void RoundTrip(const CUFFT_COMPLEX *psi, const double *vr, const int *fft_index, CUFFT_COMPLEX *psic) { RoundTrip_kernel(psi, vr, fft_index, psic); diff --git a/source/src_pw/use_fft_kernel.cu b/source/src_pw/use_fft_kernel.cu index 4138b8c092c..64d0ccb7362 100644 --- a/source/src_pw/use_fft_kernel.cu +++ b/source/src_pw/use_fft_kernel.cu @@ -43,182 +43,77 @@ __global__ void kernel_reorder(CUFFT_COMPLEX *dst, CUFFT_COMPLEX *src, int size) } } -void Reorder_psi_plus(CUFFT_COMPLEX *dst, CUFFT_COMPLEX *src) -{ - int ii = 0; - int size_z = GlobalC::pw.FFT_wfc.npps[0]; - int thread = 512; - int block = size_z / 512 + 1; - for(int is=0; is>>(&dst[ir*size_z], &src[ii*size_z], size_z); - // cudaMemcpy(&dst[ir*size_z], &src[ii*size_z], size_z*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); - ii++; - } -} - -void Reorder_psi_minus(CUFFT_COMPLEX *dst, CUFFT_COMPLEX *src) -{ - int ii = 0; - int size_z = GlobalC::pw.FFT_wfc.npps[0]; - int thread = 512; - int block = size_z / 512 + 1; - for(int j=0; j>>(&dst[ii*size_z], &src[ir*size_z], size_z); - // cudaMemcpy(&dst[ii*size_z], &src[ir*size_z], size_z*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice); - ii++; - } -} +// Donghs fix 2021.9.8 +// void Reorder_psi_plus(CUFFT_COMPLEX *dst, CUFFT_COMPLEX *src) +// { +// ModuleBase::timer::tick("Use_FFT","reorder_psi_plus"); +// int ii = 0; +// int size_z = GlobalC::pw.FFT_wfc.npps[0]; +// int thread = 512; +// int block = (size_z + thread - 1) / thread; +// for(int is=0; is>>(&dst[ir*size_z], &src[ii*size_z], size_z); +// // CHECK_CUDA(cudaMemcpy(&dst[ir*size_z], &src[ii*size_z], size_z*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice)); +// ii++; +// } +// ModuleBase::timer::tick("Use_FFT","reorder_psi_plus"); +// } + +// void Reorder_psi_minus(CUFFT_COMPLEX *dst, CUFFT_COMPLEX *src) +// { +// ModuleBase::timer::tick("Use_FFT","reorder_psi_minus"); +// int ii = 0; +// int size_z = GlobalC::pw.FFT_wfc.npps[0]; +// int thread = 512; +// int block = (size_z + thread - 1) / thread; +// for(int j=0; j>>(&dst[ii*size_z], &src[ir*size_z], size_z); +// // CHECK_CUDA(cudaMemcpy(&dst[ii*size_z], &src[ir*size_z], size_z*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToDevice)); +// ii++; +// } +// ModuleBase::timer::tick("Use_FFT","reorder_psi_minus"); +// } void RoundTrip_kernel(const CUFFT_COMPLEX *psi, const double *vr, const int *fft_index, CUFFT_COMPLEX *psic) - { // (1) set value int thread = 512; - int block = GlobalC::wf.npw / thread + 1; - int block2 = GlobalC::pw.nrxx / thread + 1; + int block = (GlobalC::wf.npw + thread - 1) / thread; + int block2 = (GlobalC::pw.nrxx + thread - 1) / thread; kernel_set<<>>(GlobalC::wf.npw, psic, psi, fft_index); - // todo : reorder psi - // int *d_ismap; - // cudaMalloc((void**)&d_ismap, GlobalC::pw.FFT_wfc.nst*sizeof(int)); - // cudaMemcpy(d_ismap, GlobalC::pw.FFT_wfc.ismap, GlobalC::pw.FFT_wfc.nst*sizeof(int), cudaMemcpyHostToDevice); - - - CUFFT_COMPLEX *ordered_psi; - cudaMalloc((void**)&ordered_psi, GlobalC::pw.nrxx*sizeof(CUFFT_COMPLEX)); - cudaMemset(ordered_psi, 0, GlobalC::pw.nrxx*sizeof(CUFFT_COMPLEX)); + // CUFFT_COMPLEX *ordered_psi; + // CHECK_CUDA(cudaMalloc((void**)&ordered_psi, GlobalC::pw.nrxx*sizeof(CUFFT_COMPLEX))); + // CHECK_CUDA(cudaMemset(ordered_psi, 0, GlobalC::pw.nrxx*sizeof(CUFFT_COMPLEX))); - Reorder_psi_plus(ordered_psi, psic); + // Reorder_psi_plus(ordered_psi, psic); - cufftHandle cufftplan_gpu; - cufftPlan3d(&cufftplan_gpu, GlobalC::pw.nx, GlobalC::pw.ny, GlobalC::pw.nz, CUFFT_Z2Z); - cufftExecZ2Z(cufftplan_gpu, ordered_psi, ordered_psi, CUFFT_INVERSE); - cufftDestroy(cufftplan_gpu); + // cufftHandle cufftplan_gpu; + // cufftPlan3d(&cufftplan_gpu, GlobalC::pw.nx, GlobalC::pw.ny, GlobalC::pw.nz, CUFFT_Z2Z); + cufftExecZ2Z(GlobalC::UFFT.fft_handle, psic, psic, CUFFT_INVERSE); + // cufftDestroy(cufftplan_gpu); - // int block3 = GlobalC::pw.nrxx / thread + 1; + // int block3 = (GlobalC::pw.nrxx + thread - 1) / thread; // kernel_normalization<<>>(GlobalC::pw.nrxx, psic, (double)(GlobalC::pw.nrxx)); - kernel_roundtrip<<>>(GlobalC::pw.nrxx, ordered_psi, vr); - - cufftHandle cufftplan_gpu2; - cufftPlan3d(&cufftplan_gpu2, GlobalC::pw.nx, GlobalC::pw.ny, GlobalC::pw.nz, CUFFT_Z2Z); - cufftExecZ2Z(cufftplan_gpu2, ordered_psi, ordered_psi, CUFFT_FORWARD); - cufftDestroy(cufftplan_gpu2); + kernel_roundtrip<<>>(GlobalC::pw.nrxx, psic, vr); - Reorder_psi_minus(psic, ordered_psi); - - int block3 = GlobalC::pw.nrxx / thread + 1; - kernel_normalization<<>>(GlobalC::pw.nrxx, psic, (double)(GlobalC::pw.nrxx)); - - cudaFree(ordered_psi); - -/* - // todo: delete! - // cout<<"size of ismap"< *psic_inside = new complex[15]; - // cudaMemcpy(psic_inside, &psic[6000], 15*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost); - // for(int i=0;i<15;i++) - // { - // cout< *psic_cpu = new complex[GlobalC::pw.nrxx]; - // cudaMemcpy(psic_cpu, psic, GlobalC::pw.nrxx*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost); - // GlobalC::pw.FFT_wfc.FFT3D( psic_cpu, 1); - - // cudaMemcpy(psic, psic_cpu, GlobalC::pw.nrxx*sizeof(CUFFT_COMPLEX), cudaMemcpyHostToDevice); - - // cout<<"after fft1"<[15]; - // cudaMemcpy(psic_inside, &psic[6000], 15*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost); - // for(int i=0;i<15;i++) - // { - // cout<>>(GlobalC::pw.nrxx, psic, vr); - - // cout<<"before fft2"<[15]; - // cudaMemcpy(psic_inside, &psic[6000], 15*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost); - // for(int i=0;i<15;i++) - // { - // cout< *tmp2 = new complex[15]; - // cudaMemcpy(tmp2, &psic[6000], 15*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost); - // for(int i=0;i<15;i++) - // { - // cout<>>(GlobalC::pw.nrxx, psic, (double)(GlobalC::pw.nrxx)); + int block3 = (GlobalC::pw.nrxx + thread - 1) / thread; + kernel_normalization<<>>(GlobalC::pw.nrxx, psic, (double)(GlobalC::pw.nrxx)); - // complex *psic_cpu = new complex[GlobalC::pw.nrxx]; - // psic_cpu = new complex[GlobalC::pw.nrxx]; - // cudaMemcpy(psic_cpu, psic, GlobalC::pw.nrxx*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost); - // GlobalC::pw.FFT_wfc.FFT3D( psic_cpu, -1); - // cudaMemcpy(psic, psic_cpu, GlobalC::pw.nrxx*sizeof(CUFFT_COMPLEX), cudaMemcpyHostToDevice); - - // cout<<"after 2nd ufft SUCCESS"< *tmp1 = new complex[15]; - // cudaMemcpy(tmp1, &psic[6000], 15*sizeof(CUFFT_COMPLEX), cudaMemcpyDeviceToHost); - // for(int i=0;i<15;i++) - // { - // cout< fup,fdown; - int nc; - //This routine creates two functions only in the case j=l+1/2 or exit in the other case - if(fabs(j-l+0.5<1e-4)) continue; - delete[] chiaux; - chiaux = new double [np]; - //Find the functions j= l- 1/2 - if(l==0) - for(int ig=0;ig fup,fdown; + int nc; + //This routine creates two functions only in the case j=l+1/2 or exit in the other case + if(fabs(j-l+0.5<1e-4)) continue; + delete[] chiaux; + chiaux = new double [np]; + //Find the functions j= l- 1/2 + if(l==0) + for(int ig=0;igGlobalC::ucell.natomwfc) ModuleBase::WARNING_QUIT("GlobalC::wf.atomic_wfc()","error: too many wfcs"); - for(int ig = 0;ignpwx) = (cos(0.5 * gamma) - ModuleBase::IMAG_UNIT * sin(0.5*gamma)) * fdown; - //second rotation with angle gamma around(OZ) - fup = cos(0.5 * (alpha + ModuleBase::PI))*aux[ig]; - fdown = ModuleBase::IMAG_UNIT * sin(0.5 * (alpha + ModuleBase::PI))*aux[ig]; - wfcatom(index+2*l+1,ig) = (cos(0.5*gamma) + ModuleBase::IMAG_UNIT*sin(0.5*gamma))*fup; - wfcatom(index+2*l+1,ig+ this->npwx) = (cos(0.5*gamma) - ModuleBase::IMAG_UNIT*sin(0.5*gamma))*fdown; - } - index++; - } - index += 2*l +1; + for(int ig=0;igGlobalC::ucell.natomwfc) ModuleBase::WARNING_QUIT("GlobalC::wf.atomic_wfc()","error: too many wfcs"); + for(int ig = 0;ignpwx) = (cos(0.5 * gamma) - ModuleBase::IMAG_UNIT * sin(0.5*gamma)) * fdown; + //second rotation with angle gamma around(OZ) + fup = cos(0.5 * (alpha + ModuleBase::PI))*aux[ig]; + fdown = ModuleBase::IMAG_UNIT * sin(0.5 * (alpha + ModuleBase::PI))*aux[ig]; + wfcatom(index+2*l+1,ig) = (cos(0.5*gamma) + ModuleBase::IMAG_UNIT*sin(0.5*gamma))*fup; + wfcatom(index+2*l+1,ig+ this->npwx) = (cos(0.5*gamma) - ModuleBase::IMAG_UNIT*sin(0.5*gamma))*fdown; + } + index++; + } + index += 2*l +1; } } else {//atomic_wfc_nc double alpha, gamman; std::complex fup, fdown; - alpha = GlobalC::ucell.magnet.angle1_[it]; - gamman = -GlobalC::ucell.magnet.angle2_[it] + 0.5*ModuleBase::PI; + //alpha = GlobalC::ucell.magnet.angle1_[it]; + //gamman = -GlobalC::ucell.magnet.angle2_[it] + 0.5*ModuleBase::PI; + alpha = GlobalC::ucell.atoms[it].angle1[ia]; + gamman = -1 * GlobalC::ucell.atoms[it].angle2[ia] + 0.5 * ModuleBase::PI; for(int m = 0;m<2*l+1;m++) { const int lm = l*l +m; @@ -477,6 +481,12 @@ void WF_atomic::random(ModuleBase::ComplexMatrix &psi,const int iw_start,const i assert(psi.nr >= iw_end); const int ng = GlobalC::kv.ngk[ik]; #ifdef __MPI +#ifdef __CUDA + if(seed > 0)//qianrui add 2021-8-13 + { + srand(unsigned(seed + GlobalC::Pkpoints.startk_pool[GlobalV::MY_POOL] + ik)); + } +#else if(seed > 0)//qianrui add 2021-8-13 { srand(unsigned(seed + GlobalC::Pkpoints.startk_pool[GlobalV::MY_POOL] + ik)); @@ -531,6 +541,7 @@ void WF_atomic::random(ModuleBase::ComplexMatrix &psi,const int iw_start,const i } else { +#endif #else if(seed > 0)//qianrui add 2021-8-13 { @@ -555,7 +566,9 @@ void WF_atomic::random(ModuleBase::ComplexMatrix &psi,const int iw_start,const i } } #ifdef __MPI +#ifndef __CUDA } +#endif #endif return; diff --git a/source/src_pw/xc_gga_pw.cpp b/source/src_pw/xc_gga_pw.cpp index d0e539cfae3..4caef65e415 100644 --- a/source/src_pw/xc_gga_pw.cpp +++ b/source/src_pw/xc_gga_pw.cpp @@ -24,7 +24,8 @@ void GGA_PW::gradcorr(double &etxc, double &vtxc, ModuleBase::matrix &v) if(GlobalV::NSPIN==4&&(GlobalV::DOMAG||GlobalV::DOMAG_Z)) nspin0 = 2; if(GlobalV::NSPIN==4) { - if(GlobalC::xcf.igcx != 0 || GlobalC::xcf.igcc != 0) GlobalC::ucell.magnet.cal_ux(GlobalC::ucell.ntype); + //if(GlobalC::xcf.igcx != 0 || GlobalC::xcf.igcc != 0) GlobalC::ucell.magnet.cal_ux(GlobalC::ucell.ntype); + if(GlobalC::xcf.igcx != 0 || GlobalC::xcf.igcc != 0) GlobalC::ucell.cal_ux(); } assert(nspin0>0); diff --git a/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp b/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp index a3717cf60dc..d9ea925d1d7 100644 --- a/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp +++ b/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp @@ -21,7 +21,7 @@ void Exx_Abfs::Matrix_Lcaoslcaos_Lcaoslcaos::init( // GlobalC::ORB.get_dk() / kmesh_times); // delta k, for integration in k space GlobalC::ORB.get_dk()); // Peize Lin change 2017-04-16 int Lmax_used, Lmax; - MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB); + MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); // MOT.init_OV_Tpair(); // for MOT.OV_L2plus1 // MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? diff --git a/source/src_ri/exx_abfs-matrix_orbs11.cpp b/source/src_ri/exx_abfs-matrix_orbs11.cpp index f8c1e7fd4ba..1a5b5a7eabe 100644 --- a/source/src_ri/exx_abfs-matrix_orbs11.cpp +++ b/source/src_ri/exx_abfs-matrix_orbs11.cpp @@ -36,7 +36,7 @@ void Exx_Abfs::Matrix_Orbs11::init( //ofs<<"TIME@Exx_Abfs::Matrix_Orbs11::init::MOT.allocate\t"< #include #include -TEST(blas_connector, sscal_) -{ - typedef float T; - const int size = 8; - const T scale = 2; - const int incx = 1; - std::array result, answer; - std::generate(result.begin(), result.end(), std::rand); - for (int i = 0; i < size; i++) - answer[i] = result[i] * scale; - sscal_(&size, &scale, result.data(), &incx); - for (int i = 0; i < size; i++) - EXPECT_FLOAT_EQ(answer[i], result[i]); +TEST(blas_connector, sscal_) { + typedef float T; + const int size = 8; + const T scale = 2; + const int incx = 1; + std::array result, answer; + std::generate(result.begin(), result.end(), + []() { return std::rand() / T(RAND_MAX); }); + for (int i = 0; i < size; i++) + answer[i] = result[i] * scale; + sscal_(&size, &scale, result.data(), &incx); + for (int i = 0; i < size; i++) + EXPECT_FLOAT_EQ(answer[i], result[i]); } -TEST(blas_connector, dscal_) -{ - typedef double T; - const int size = 8; - const T scale = 2; - const int incx = 1; - std::array result, answer; - std::generate(result.begin(), result.end(), std::rand); - for (int i = 0; i < size; i++) - answer[i] = result[i] * scale; - dscal_(&size, &scale, result.data(), &incx); - for (int i = 0; i < size; i++) - EXPECT_FLOAT_EQ(answer[i], result[i]); +TEST(blas_connector, dscal_) { + typedef double T; + const int size = 8; + const T scale = 2; + const int incx = 1; + std::array result, answer; + std::generate(result.begin(), result.end(), + []() { return std::rand() / T(RAND_MAX); }); + for (int i = 0; i < size; i++) + answer[i] = result[i] * scale; + dscal_(&size, &scale, result.data(), &incx); + for (int i = 0; i < size; i++) + EXPECT_DOUBLE_EQ(answer[i], result[i]); } -TEST(blas_connector, cscal_) -{ - typedef std::complex T; - const int size = 8; - const T scale = {2, 3}; - const int incx = 1; - std::array result, answer; - std::generate(result.begin(), result.end(), []() - { return T{static_cast(std::rand()), - static_cast(std::rand())}; }); - for (int i = 0; i < size; i++) - answer[i] = result[i] * scale; - cscal_(&size, &scale, result.data(), &incx); - for (int i = 0; i < size; i++) - { - EXPECT_FLOAT_EQ(answer[i].real(), result[i].real()); - EXPECT_FLOAT_EQ(answer[i].imag(), result[i].imag()); - } +TEST(blas_connector, cscal_) { + typedef std::complex T; + const int size = 8; + const T scale = {2, 3}; + const int incx = 1; + std::array result, answer; + std::generate(result.begin(), result.end(), []() { + return T{static_cast(std::rand() / float(RAND_MAX)), + static_cast(std::rand() / float(RAND_MAX))}; + }); + for (int i = 0; i < size; i++) + answer[i] = result[i] * scale; + cscal_(&size, &scale, result.data(), &incx); + for (int i = 0; i < size; i++) { + EXPECT_FLOAT_EQ(answer[i].real(), result[i].real()); + EXPECT_FLOAT_EQ(answer[i].imag(), result[i].imag()); + } } -TEST(blas_connector, zscal_) -{ - typedef std::complex T; - const int size = 8; - const T scale = {2, 3}; - const int incx = 1; - std::array result, answer; - std::generate(result.begin(), result.end(), []() - { return T{static_cast(std::rand()), - static_cast(std::rand())}; }); - for (int i = 0; i < size; i++) - answer[i] = result[i] * scale; - zscal_(&size, &scale, result.data(), &incx); - for (int i = 0; i < size; i++) - { - EXPECT_FLOAT_EQ(answer[i].real(), result[i].real()); - EXPECT_FLOAT_EQ(answer[i].imag(), result[i].imag()); - } +TEST(blas_connector, zscal_) { + typedef std::complex T; + const int size = 8; + const T scale = {2, 3}; + const int incx = 1; + std::array result, answer; + std::generate(result.begin(), result.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + for (int i = 0; i < size; i++) + answer[i] = result[i] * scale; + zscal_(&size, &scale, result.data(), &incx); + for (int i = 0; i < size; i++) { + EXPECT_DOUBLE_EQ(answer[i].real(), result[i].real()); + EXPECT_DOUBLE_EQ(answer[i].imag(), result[i].imag()); + } +} + +TEST(blas_connector, daxpy_) { + typedef double T; + const int size = 8; + const T scale = 2; + const int incx = 1; + const int incy = 1; + std::array x_const, result, answer; + std::generate(x_const.begin(), x_const.end(), + []() { return std::rand() / double(RAND_MAX); }); + std::generate(result.begin(), result.end(), + []() { return std::rand() / double(RAND_MAX); }); + for (int i = 0; i < size; i++) + answer[i] = x_const[i] * scale + result[i]; + daxpy_(&size, &scale, x_const.data(), &incx, result.data(), &incy); + for (int i = 0; i < size; i++) + EXPECT_DOUBLE_EQ(answer[i], result[i]); +} + +TEST(blas_connector, zaxpy_) { + typedef std::complex T; + const int size = 8; + const T scale = {2, 3}; + const int incx = 1; + const int incy = 1; + std::array x_const, result, answer; + std::generate(x_const.begin(), x_const.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + std::generate(result.begin(), result.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + for (int i = 0; i < size; i++) + answer[i] = x_const[i] * scale + result[i]; + zaxpy_(&size, &scale, x_const.data(), &incx, result.data(), &incy); + for (int i = 0; i < size; i++) { + EXPECT_DOUBLE_EQ(answer[i].real(), result[i].real()); + EXPECT_DOUBLE_EQ(answer[i].imag(), result[i].imag()); + } +} + +TEST(blas_connector, dcopy_) { + typedef double T; + long const size = 8; + int const incx = 1; + int const incy = 1; + std::array x_const, result, answer; + std::generate(x_const.begin(), x_const.end(), + []() { return std::rand() / double(RAND_MAX); }); + for (int i = 0; i < size; i++) + answer[i] = x_const[i]; + dcopy_(&size, x_const.data(), &incx, result.data(), &incy); + for (int i = 0; i < size; i++) + EXPECT_DOUBLE_EQ(answer[i], result[i]); +} + +TEST(blas_connector, zcopy_) { + typedef std::complex T; + long const size = 8; + int const incx = 1; + int const incy = 1; + std::array x_const, result, answer; + std::generate(x_const.begin(), x_const.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + for (int i = 0; i < size; i++) + answer[i] = x_const[i]; + zcopy_(&size, x_const.data(), &incx, result.data(), &incy); + for (int i = 0; i < size; i++) { + EXPECT_DOUBLE_EQ(answer[i].real(), result[i].real()); + EXPECT_DOUBLE_EQ(answer[i].imag(), result[i].imag()); + } +} + +TEST(blas_connector, dgemv_) { + typedef double T; + const char transa_m = 'N'; + const char transa_n = 'T'; + const int size_m = 3; + const int size_n = 4; + const T alpha_const = 2; + const T beta_const = 3; + const int lda = 5; + const int incx = 1; + const int incy = 1; + std::array x_const_m, result_m, answer_m, c_dot_m{}; + std::array x_const_n, result_n, answer_n, c_dot_n{}; + std::generate(x_const_n.begin(), x_const_n.end(), + []() { return std::rand() / double(RAND_MAX); }); + std::generate(result_n.begin(), result_n.end(), + []() { return std::rand() / double(RAND_MAX); }); + std::generate(x_const_m.begin(), x_const_m.end(), + []() { return std::rand() / double(RAND_MAX); }); + std::generate(result_m.begin(), result_m.end(), + []() { return std::rand() / double(RAND_MAX); }); + std::array a_const; + std::generate(a_const.begin(), a_const.end(), + []() { return std::rand() / double(RAND_MAX); }); + for (int i = 0; i < size_m; i++) { + for (int j = 0; j < size_n; j++) { + c_dot_m[i] += a_const[i + j * lda] * x_const_n[j]; + } + answer_m[i] = alpha_const * c_dot_m[i] + beta_const * result_m[i]; + } + dgemv_(&transa_m, &size_m, &size_n, &alpha_const, a_const.data(), &lda, + x_const_n.data(), &incx, &beta_const, result_m.data(), &incy); + + for (int j = 0; j < size_n; j++) { + for (int i = 0; i < size_m; i++) { + c_dot_n[j] += a_const[i + j * lda] * x_const_m[i]; + } + answer_n[j] = alpha_const * c_dot_n[j] + beta_const * result_n[j]; + } + dgemv_(&transa_n, &size_m, &size_n, &alpha_const, a_const.data(), &lda, + x_const_m.data(), &incx, &beta_const, result_n.data(), &incy); + + for (int i = 0; i < size_m; i++) + EXPECT_DOUBLE_EQ(answer_m[i], result_m[i]); + for (int j = 0; j < size_n; j++) + EXPECT_DOUBLE_EQ(answer_n[j], result_n[j]); +} + +TEST(blas_connector, zgemv_) { + typedef std::complex T; + const char transa_m = 'N'; + const char transa_n = 'T'; + const char transa_h = 'C'; + const int size_m = 3; + const int size_n = 4; + const T alpha_const = {2, 3}; + const T beta_const = {3, 4}; + const int lda = 5; + const int incx = 1; + const int incy = 1; + std::array x_const_m, x_const_c, result_m, answer_m, c_dot_m{}; + std::array x_const_n, result_n, result_c, answer_n, answer_c, + c_dot_n{}, c_dot_c{}; + std::generate(x_const_n.begin(), x_const_n.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + std::generate(result_n.begin(), result_n.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + std::generate(x_const_m.begin(), x_const_m.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + std::generate(result_m.begin(), result_m.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + std::array a_const; + std::generate(a_const.begin(), a_const.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + for (int i = 0; i < size_m; i++) { + for (int j = 0; j < size_n; j++) { + c_dot_m[i] += a_const[i + j * lda] * x_const_n[j]; + } + answer_m[i] = alpha_const * c_dot_m[i] + beta_const * result_m[i]; + } + zgemv_(&transa_m, &size_m, &size_n, &alpha_const, a_const.data(), &lda, + x_const_n.data(), &incx, &beta_const, result_m.data(), &incy); + + for (int j = 0; j < size_n; j++) { + for (int i = 0; i < size_m; i++) { + c_dot_n[j] += a_const[i + j * lda] * x_const_m[i]; + } + answer_n[j] = alpha_const * c_dot_n[j] + beta_const * result_n[j]; + } + zgemv_(&transa_n, &size_m, &size_n, &alpha_const, a_const.data(), &lda, + x_const_m.data(), &incx, &beta_const, result_n.data(), &incy); + + for (int j = 0; j < size_n; j++) { + for (int i = 0; i < size_m; i++) { + c_dot_c[j] += conj(a_const[i + j * lda]) * x_const_c[i]; + } + answer_c[j] = alpha_const * c_dot_c[j] + beta_const * result_c[j]; + } + zgemv_(&transa_h, &size_m, &size_n, &alpha_const, a_const.data(), &lda, + x_const_c.data(), &incx, &beta_const, result_c.data(), &incy); + + for (int i = 0; i < size_m; i++) { + EXPECT_DOUBLE_EQ(answer_m[i].real(), result_m[i].real()); + EXPECT_DOUBLE_EQ(answer_m[i].imag(), result_m[i].imag()); + } + for (int j = 0; j < size_n; j++) { + EXPECT_DOUBLE_EQ(answer_n[j].real(), result_n[j].real()); + EXPECT_DOUBLE_EQ(answer_n[j].imag(), result_n[j].imag()); + } + for (int j = 0; j < size_n; j++) { + EXPECT_DOUBLE_EQ(answer_c[j].real(), result_c[j].real()); + EXPECT_DOUBLE_EQ(answer_c[j].imag(), result_c[j].imag()); + } +} + +TEST(blas_connector, dgemm_) { + typedef double T; + const char transa_m = 'N'; + const char transb_m = 'N'; + const int size_m = 3; + const int size_n = 4; + const int size_k = 5; + const T alpha_const = 2; + const T beta_const = 3; + const int lda = 6; + const int ldb = 5; + const int ldc = 4; + std::array a_const; + std::array b_const; + std::array c_dot{}, answer, result; + std::generate(a_const.begin(), a_const.end(), + []() { return std::rand() / double(RAND_MAX); }); + std::generate(b_const.begin(), b_const.end(), + []() { return std::rand() / double(RAND_MAX); }); + std::generate(result.begin(), result.end(), + []() { return std::rand() / double(RAND_MAX); }); + for (int i = 0; i < size_m; i++) { + for (int j = 0; j < size_n; j++) { + for (int k = 0; k < size_k; k++) { + c_dot[i + j * ldc] += + a_const[i + k * lda] * b_const[k + j * ldb]; + } + answer[i + j * ldc] = alpha_const * c_dot[i + j * ldc] + + beta_const * result[i + j * ldc]; + } + } + dgemm_(&transa_m, &transb_m, &size_m, &size_n, &size_k, &alpha_const, + a_const.data(), &lda, b_const.data(), &ldb, &beta_const, + result.data(), &ldc); + + for (int i = 0; i < size_m; i++) + for (int j = 0; j < size_n; j++) { + EXPECT_DOUBLE_EQ(answer[i + j * ldc], result[i + j * ldc]); + } +} + +TEST(blas_connector, zgemm_) { + typedef std::complex T; + const char transa_m = 'N'; + const char transb_m = 'N'; + const int size_m = 3; + const int size_n = 4; + const int size_k = 5; + const T alpha_const = {2, 3}; + const T beta_const = {3, 4}; + const int lda = 6; + const int ldb = 5; + const int ldc = 4; + std::array a_const; + std::array b_const; + std::array c_dot{}, answer, result; + std::generate(a_const.begin(), a_const.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + std::generate(b_const.begin(), b_const.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + std::generate(result.begin(), result.end(), []() { + return T{static_cast(std::rand() / double(RAND_MAX)), + static_cast(std::rand() / double(RAND_MAX))}; + }); + for (int i = 0; i < size_m; i++) { + for (int j = 0; j < size_n; j++) { + for (int k = 0; k < size_k; k++) { + c_dot[i + j * ldc] += + a_const[i + k * lda] * b_const[k + j * ldb]; + } + answer[i + j * ldc] = alpha_const * c_dot[i + j * ldc] + + beta_const * result[i + j * ldc]; + } + } + zgemm_(&transa_m, &transb_m, &size_m, &size_n, &size_k, &alpha_const, + a_const.data(), &lda, b_const.data(), &ldb, &beta_const, + result.data(), &ldc); + + for (int i = 0; i < size_m; i++) + for (int j = 0; j < size_n; j++) { + EXPECT_DOUBLE_EQ(answer[i + j * ldc].real(), + result[i + j * ldc].real()); + EXPECT_DOUBLE_EQ(answer[i + j * ldc].imag(), + result[i + j * ldc].imag()); + } +} + +int main(int argc, char **argv) { + testing::InitGoogleTest(&argc, argv); + return RUN_ALL_TESTS(); } diff --git a/tests/module_cell/GaAs/As_dojo.orb b/tests/module_cell/GaAs/As_dojo.orb new file mode 100644 index 00000000000..27eebb2f24e --- /dev/null +++ b/tests/module_cell/GaAs/As_dojo.orb @@ -0,0 +1,931 @@ +--------------------------------------------------------------------------- +Element As +Energy Cutoff(Ry) 100 +Radius Cutoff(a.u.) 6 +Lmax 2 +Number of Sorbital--> 2 +Number of Porbital--> 2 +Number of Dorbital--> 2 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 601 +dr 0.01 + Type L N + 0 0 0 +4.88705988806037e-02 4.87638518356515e-02 4.84436721438002e-02 4.79102442407854e-02 +4.71638758738177e-02 4.62049986281234e-02 4.50341686542700e-02 4.36520675865478e-02 +4.20595036400434e-02 4.02574128715044e-02 3.82468605867022e-02 3.60290428747337e-02 +3.36052882476233e-02 3.09770593616857e-02 2.81459547954031e-02 2.51137108571016e-02 +2.18822033944435e-02 1.84534495767550e-02 1.48296096204406e-02 1.10129884272300e-02 +7.00603710476584e-03 2.81135433905835e-03 -1.56831241137955e-03 -6.13006592935215e-03 +-1.08708584895831e-02 -1.57874913738687e-02 -2.08766146772354e-02 -2.61347274300255e-02 +-3.15581780590602e-02 -3.71431652090637e-02 -4.28857389433631e-02 -4.87818023405379e-02 +-5.48271135011985e-02 -6.10172879764307e-02 -6.73478016267005e-02 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/dev/null +++ b/tests/module_cell/GaAs/As_dojo_nsoc.upf @@ -0,0 +1,4627 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +As 33.00 5 3 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.75000 -0.53265 3 8 5.30000 +1 1.70000 -0.19091 4 8 6.00000 +2 1.80000 -1.49370 4 7 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 4.50000 +1 2 4.80000 +2 2 2.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 5.00000 1.40000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 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+1.95250233364404e-04 1.56987691334131e-04 1.22677395711098e-04 9.26754441920050e-05 +6.71954953311619e-05 4.62944238143530e-05 2.98648253596341e-05 1.76349762009579e-05 +9.17637499984497e-06 3.91853973603321e-06 1.17033296499419e-06 1.46766685427939e-07 +-0.00000000000000e+00 diff --git a/tests/module_cell/GaAs/Ga_dojo_nsoc.upf b/tests/module_cell/GaAs/Ga_dojo_nsoc.upf new file mode 100644 index 00000000000..065abc8a084 --- /dev/null +++ b/tests/module_cell/GaAs/Ga_dojo_nsoc.upf @@ -0,0 +1,6395 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Ga 31.00 5 3 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.65000 -0.32886 4 8 4.40000 +1 1.75000 -0.09478 4 8 5.80000 +2 1.90000 -0.70391 4 9 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 3.00000 +1 2 3.00000 +2 2 2.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 5.00000 1.40000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 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b/tests/module_cell/GaAs/STRU @@ -0,0 +1,31 @@ +ATOMIC_SPECIES +As 1 As_dojo_nsoc.upf +Ga 1 Ga_dojo_nsoc.upf + +LATTICE_CONSTANT +5.3 // add lattice constant, 10.58 ang + +NUMERICAL_ORBITAL +As_dojo.orb +Ga_dojo.orb + +LATTICE_VECTORS +1 0 0 +0 1 0 +0 0 1 + +ATOMIC_POSITIONS +Direct //Cartesian or Direct coordinate. + +As +0 +1 +0.2500000 0.2500000 0.25000000 0 0 0 + +Ga //Element Label +0 +1 //number of atom +0.00000 0.00000 0.000000 0 0 0 + + + diff --git a/tests/module_cell/src/Makefile b/tests/module_cell/src/Makefile new file mode 100644 index 00000000000..901ed18a860 --- /dev/null +++ b/tests/module_cell/src/Makefile @@ -0,0 +1,92 @@ +# This is the Makefile of ABACUS-cell API + +#========================== +# Compiler information +#========================== +CPLUSPLUS = icpc +CPLUSPLUS_MPI = mpiicpc +FFTW_DIR = /home/liwenfei/codes/FFTW3 +OBJ_DIR = cell_obj +NP = 8 + +#========================== +# LIBS and INCLUDES +#========================== +LIBS = -lifcore -lm -lpthread ${FFTW_LIB} + +#========================== +# FFTW package needed +#========================== +HONG_FFTW = -D__FFTW3 +FFTW_INCLUDE_DIR = ${FFTW_DIR}/include +FFTW_LIB_DIR = ${FFTW_DIR}/lib +FFTW_LIB = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR} + +#========================== +# OPTIMIZE OPTIONS +#========================== +INCLUDES = -I. -Icommands -I${FFTW_INCLUDE_DIR} + +# -pedantic turns off more extensions and generates more warnings +# -xHost generates instructions for the highest instruction set available on the compilation host processor +OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -xHost -m64 -qopenmp -Werror -Wall -pedantic -g + +include Makefile.Objects + +VPATH=../../../source/module_base\ +:../../../source/src_io\ +:../../../source/src_pw\ +:../../../source/src_parallel\ +:../../../source/module_orbital\ +:../../../source/module_neighbor\ +:../../../source/module_cell\ +:../../../source\ +:../../module_orb/src/ +:./\ + +#========================== +# Define HONG +#========================== +#HONG= -DMETIS -DMKL_ILP64 -D__CELL -D__NORMAL ${HONG_FFTW} -D__ORBITAL +HONG= -DMETIS -DMKL_ILP64 -D__CELL -D__NORMAL -D__LCAO ${HONG_FFTW} +HONG_MPI= -DMETIS -DMKL_ILP64 -D__MPI -D__CELL -D__NORMAL -D__LCAO + +FP_OBJS_0=main.o\ +$(OBJS_MAIN)\ +$(OBJS_IO)\ +$(OBJS_PW)\ +$(OBJS_BASE)\ +$(OBJS_CELL)\ +$(OBJS_ORB)\ +$(OBJS_NEIGHBOR)\ +#$(OBJS_PARALELL)\ + +FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0}) + +#========================== +# MAKING OPTIONS +#========================== +cell : + @ make init + @ make -j $(NP) serial + +init : + @ if [ ! -d $(OBJ_DIR) ]; then mkdir $(OBJ_DIR); fi + @ if [ ! -d $(OBJ_DIR)/README ]; then echo "This directory contains all of the .o files" > $(OBJ_DIR)/README; fi + +parallel : ${FP_OBJS} + ${CPLUSPLUS_MPI} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x + +serial : ${FP_OBJS} + ${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x + +#========================== +# rules +#========================== +${OBJ_DIR}/%.o:%.cpp + ${CPLUSPLUS} ${OPTS} -c ${HONG} $< -o $@ + +.PHONY:clean +clean: + @ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi + @ if [ -e ${VERSION}.x ]; then rm -f ${VERSION}.x; fi diff --git a/tests/module_cell/src/Makefile.Objects b/tests/module_cell/src/Makefile.Objects new file mode 100644 index 00000000000..94d4176de66 --- /dev/null +++ b/tests/module_cell/src/Makefile.Objects @@ -0,0 +1,75 @@ +# +# The ABACUS-cell module +# + +VERSION= ABACUS-cell +HEADERS= *.h + +OBJS_MAIN=input.o\ +klist.o\ + +OBJS_IO=output.o\ + +OBJS_PW=magnetism.o\ + +#OBJS_PARALELL=parallel_reduce.o\ +#parallel_common.o\ +#parallel_global.o\ + +OBJS_BASE=math_integral.o\ +math_sphbes.o\ +math_polyint.o\ +math_ylmreal.o\ +ylm.o\ +memory.o\ +matrix3.o\ +matrix.o\ +intarray.o\ +sph_bessel.o\ +sph_bessel_recursive-d1.o\ +sph_bessel_recursive-d2.o\ +complexarray.o\ +complexmatrix.o\ +timer.o\ +realarray.o\ +global_file.o\ +global_function.o\ +global_variable.o\ +tool_title.o\ +tool_quit.o\ +tool_check.o\ +mathzone_add1.o\ + +OBJS_CELL=pseudo_nc.o\ +atom_spec.o\ +atom_pseudo.o\ +read_pp.o\ +read_pp_upf100.o\ +read_pp_upf201.o\ +read_pp_vwr.o\ +read_pp_blps.o\ +unitcell.o\ +unitcell_pseudo.o\ +read_atoms.o\ +read_cell_pseudopots.o\ +cell_unittest.o\ + +OBJS_ORB=ORB_control.o\ +ORB_read.o\ +ORB_atomic.o\ +ORB_atomic_lm.o\ +ORB_nonlocal.o\ +ORB_nonlocal_lm.o\ +ORB_gaunt_table.o\ +ORB_table_beta.o\ +ORB_table_phi.o\ +ORB_table_alpha.o\ +ORB_gen_tables.o\ +ORB_unittest.o\ + +OBJS_NEIGHBOR=sltk_adjacent_set.o\ +sltk_atom_arrange.o\ +sltk_atom.o\ +sltk_atom_input.o\ +sltk_grid.o\ +sltk_grid_driver.o diff --git a/tests/module_cell/src/cell_unittest.cpp b/tests/module_cell/src/cell_unittest.cpp new file mode 100644 index 00000000000..ca132b44836 --- /dev/null +++ b/tests/module_cell/src/cell_unittest.cpp @@ -0,0 +1,294 @@ +#include "cell_unittest.h" +#ifdef __LCAO +namespace Test_Cell +{ + Grid_Driver GridD(GlobalV::test_deconstructor, GlobalV::test_grid_driver,GlobalV::test_grid); +} + +test_cell_orb::test_cell_orb() +{} +test_cell_orb::~test_cell_orb() +{} +#else +test_cell::test_cell() +{} +test_cell::~test_cell() +{} +#endif + +#ifdef __LCAO +void test_cell_orb::set_parameters() +#else +void test_cell::set_parameters() +#endif +{ + GlobalV::BASIS_TYPE = "lcao"; + GlobalV::global_pseudo_type= "auto"; + GlobalV::PSEUDORCUT = 15.0; + GlobalV::global_out_dir="./"; + GlobalV::ofs_warning.open("warning.log"); + ofs_running.open("log.txt"); + + ucell.latName = "test"; + ucell.ntype = ntype; + return; +} + +#ifdef __LCAO +void test_cell_orb::setup_cell() +#else +void test_cell::setup_cell() +#endif +{ + ucell.setup_cell( +#ifdef __LCAO + ORB, +#endif + "./", + out, + "STRU", + ofs_running); + + return; +} + +#ifndef __LCAO +void test_cell::count_ntype() +{ + std::cout << "count number of atom types" << std::endl; + std::ifstream ifs("STRU",std::ios::in); + + if (!ifs) + { + std::cout << "ERROR : file STRU does not exist" <kv.set( + "KPT", + GlobalV::NSPIN, + ucell.G, + ucell.latvec, + GAMMA_ONLY_LOCAL, + ofs_running, + ofs_warning); +} + +void test_cell_orb::alloc_ST() +{ + if(this->GAMMA_ONLY_LOCAL)//gamma only + { + Sgamma = new double*[GlobalV::NLOCAL]; + Tgamma = new double*[GlobalV::NLOCAL]; + for(int i=0; i**[this->kv.nkstot]; + Tk = new std::complex**[this->kv.nkstot]; + for(int ik=0; ikkv.nkstot; ik++) + { + Sk[ik] = new std::complex*[GlobalV::NLOCAL]; + Tk[ik] = new std::complex*[GlobalV::NLOCAL]; + for(int i=0; i[GlobalV::NLOCAL]; + Tk[ik][i] = new std::complex[GlobalV::NLOCAL]; + for(int j=0; j(0.0,0.0); + Tk[ik][i][j] = std::complex(0.0,0.0); + } + } + } + } +} + +void test_cell_orb::print_ST() +{ + + if(this->GAMMA_ONLY_LOCAL) + { + std::ofstream ofs_s("mat_S.dat"); + std::ofstream ofs_t("mat_T.dat"); + for(int i=0; ikv.nkstot;ik++) + { + std::stringstream sss; + std::stringstream sst; + sss << "mat_S_k" << ik <<".dat"; + sst << "mat_T_k" << ik <<".dat"; + ofstream ofs_s(sss.str()); + ofstream ofs_t(sst.str()); + for(int i=0; i, T_ij = +void test_cell_orb::build_ST_new(const char& dtype) +{ + //array to store data + double olm[3]={0.0,0.0,0.0}; + + //\sum{T} e**{ikT} <\phi_{ia}|d\phi_{k\beta}(T)> + ModuleBase::Vector3 tau1, tau2, dtau; + ModuleBase::Vector3 dtau1, dtau2, tau0; + for (int T1=0; T1na; ++I1) + { + tau1 = atom1->tau[I1]; + //Test_Cell::GridD.Find_atom(tau1); + Test_Cell::GridD.Find_atom(ucell, tau1, T1, I1); + for (int ad = 0; ad < Test_Cell::GridD.getAdjacentNum()+1; ++ad) + { + const int T2 = Test_Cell::GridD.getType(ad); + const int I2 = Test_Cell::GridD.getNatom(ad); + Atom* atom2 = &ucell.atoms[T2]; + tau2 = Test_Cell::GridD.getAdjacentTau(ad); + dtau = tau2 - tau1; + double distance = dtau.norm() * ucell.lat0; + double rcut = ORB.Phi[T1].getRcut() + ORB.Phi[T2].getRcut(); + if(distance < rcut) + { + int iw1_all = ucell.itiaiw2iwt( T1, I1, 0) ; //iw1_all = combined index (it, ia, iw) + + for(int jj=0; jjnw*GlobalV::NPOL; ++jj) + { + const int jj0 = jj/GlobalV::NPOL; + const int L1 = atom1->iw2l[jj0]; + const int N1 = atom1->iw2n[jj0]; + const int m1 = atom1->iw2m[jj0]; + + int iw2_all = ucell.itiaiw2iwt( T2, I2, 0);//zhengdy-soc + for(int kk=0; kknw*GlobalV::NPOL; ++kk) + { + const int kk0 = kk/GlobalV::NPOL; + const int L2 = atom2->iw2l[kk0]; + const int N2 = atom2->iw2n[kk0]; + const int m2 = atom2->iw2m[kk0]; + + olm[0] = olm[1] = olm[2] = 0.0; + + std::complex olm1[4]={ModuleBase::ZERO, ModuleBase::ZERO, ModuleBase::ZERO, ModuleBase::ZERO}; + std::complex *olm2 = &olm1[0]; + // PLEASE use UOT as an input parameter of this subroutine + // mohan add 2021-03-30 + OGT.snap_psipsi( ORB, olm, 0, dtype, + tau1, T1, L1, m1, N1, + tau2, T2, L2, m2, N2, + GlobalV::NSPIN, olm2//for soc + ); + if(GAMMA_ONLY_LOCAL) + { + if(dtype=='S') Sgamma[iw1_all][iw2_all]+=olm[0]; + if(dtype=='T') Tgamma[iw1_all][iw2_all]+=olm[0]; + } + else + { + for(int ik=0;ikkv.nkstot;ik++) + { + ModuleBase::Vector3 dR(Test_Cell::GridD.getBox(ad).x, Test_Cell::GridD.getBox(ad).y, Test_Cell::GridD.getBox(ad).z); + const double arg = ( this->kv.kvec_d[ik] * dR ) * ModuleBase::TWO_PI; + const std::complex kphase = std::complex ( cos(arg), sin(arg) ); + if(dtype=='S') Sk[ik][iw1_all][iw2_all]+=olm[0]*kphase; + if(dtype=='T') Tk[ik][iw1_all][iw2_all]+=olm[0]*kphase; + } + } + ++iw2_all; + }// nw2 + ++iw1_all; + }// nw1 + }// distance + }// ad + }// I1 + }// T1 + + return; +} +#endif diff --git a/tests/module_cell/src/cell_unittest.h b/tests/module_cell/src/cell_unittest.h new file mode 100644 index 00000000000..776e1f4fa57 --- /dev/null +++ b/tests/module_cell/src/cell_unittest.h @@ -0,0 +1,62 @@ +#include "../../../source/module_cell/unitcell_pseudo.h" +//#include "../../../source/src_parallel/parallel_global.h" +#include "../../../source/module_base/global_variable.h" + +#ifdef __LCAO +#include "../../module_orb/src/ORB_unittest.h" +#include "../../../source/module_orbital/ORB_read.h" // to use 'ORB' -- mohan 2021-01-30 +#include "../../../source/module_neighbor/sltk_grid_driver.h" +#include "../../../source/module_neighbor/sltk_atom_arrange.h" +#include "klist.h" +#include + +namespace Test_Cell +{ + extern Grid_Driver GridD; +} + +class test_cell_orb : public test_orb +#else +class test_cell +#endif +{ + +public: +#ifdef __LCAO + test_cell_orb(); + ~test_cell_orb(); +#else + test_cell(); + ~test_cell(); +#endif + + std::ofstream ofs_warning; + UnitCell_pseudo ucell; + output out; + +#ifdef __LCAO + int GAMMA_ONLY_LOCAL = 1; + Test_Cell::K_Vectors kv; + double **Sgamma; + double **Tgamma; + std::complex ***Sk; + std::complex ***Tk; +#else + std::ofstream ofs_running; + int ntype; +#endif + + void set_parameters();//set some global variables + void setup_cell(); + +#ifdef __LCAO + void setup_kpt(); + void prep_neighbour(); + void alloc_ST(); + void build_ST_new(const char& dtype); + void print_ST(); +#else + void count_ntype(); //from STRU, count types of elements +#endif +}; + diff --git a/tests/module_cell/src/klist.cpp b/tests/module_cell/src/klist.cpp new file mode 100644 index 00000000000..13386fcdb06 --- /dev/null +++ b/tests/module_cell/src/klist.cpp @@ -0,0 +1,627 @@ +#include "klist.h" + +namespace Test_Cell +{ +K_Vectors::K_Vectors() +{ + nspin = 0; // default spin. + kc_done = false; + kd_done = false; + + kvec_c = new ModuleBase::Vector3[1]; + kvec_d = new ModuleBase::Vector3[1]; + + wk = new double[1]; + isk = new int[1]; + + nkstot = 0; +} + +K_Vectors::~K_Vectors() +{ + delete[] kvec_c; + delete[] kvec_d; + delete[] wk; + delete[] isk; +} + +void K_Vectors::set( + const std::string &k_file_name, + const int& nspin_in, + const ModuleBase::Matrix3 &reciprocal_vec, + const ModuleBase::Matrix3 &latvec, + int &GAMMA_ONLY_LOCAL, + std::ofstream &ofs_running, + std::ofstream &ofs_warning) +{ + + ofs_running << "\n\n\n\n"; + ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; + ofs_running << " | |" << std::endl; + ofs_running << " | Setup K-points |" << std::endl; + ofs_running << " | We setup the k-points according to input parameters. |" << std::endl; + ofs_running << " | The reduced k-points are set according to symmetry operations. |" << std::endl; + ofs_running << " | We treat the spin as another set of k-points. |" << std::endl; + ofs_running << " | |" << std::endl; + ofs_running << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl; + ofs_running << "\n\n\n\n"; + + ofs_running << "\n SETUP K-POINTS" << std::endl; + + // (1) set nspin, read kpoints. + this->nspin = nspin_in; + ModuleBase::GlobalFunc::OUT(ofs_running,"nspin",nspin); + + bool read_succesfully = this->read_kpoints( + k_file_name, + GAMMA_ONLY_LOCAL, + ofs_warning, + ofs_running); + if(!read_succesfully) + { + ofs_warning << "in K_Vectors::set, something wrong while reading KPOINTS." << std::endl; + exit(1); + } + + // (2) + this->set_both_kvec(reciprocal_vec, latvec, ofs_running); + + int deg = 0; + if(GlobalV::NSPIN == 1) + { + deg = 2; + } + else if(GlobalV::NSPIN == 2||GlobalV::NSPIN==4) + { + deg = 1; + } + else + { + ofs_warning << "In K_Vectors::set, Only available for nspin = 1 or 2 or 4" << std::endl; + exit(1); + } + this->normalize_wk(deg); + + // It's very important in parallel case, + // firstly do the mpi_k() and then + // do set_kup_and_kdw() + + this->set_kup_and_kdw(ofs_running); + + this->print_klists(ofs_running); + + if(nkstot==1) + { + if(std::abs(kvec_c[0].norm())<1.0e-10) GAMMA_ONLY_LOCAL = 1; + } + //std::cout << " NUMBER OF K-POINTS : " << nkstot << std::endl; + + return; +} + +void K_Vectors::renew(const int &kpoint_number) +{ + delete[] kvec_c; + delete[] kvec_d; + delete[] wk; + delete[] isk; + + kvec_c = new ModuleBase::Vector3[kpoint_number]; + kvec_d = new ModuleBase::Vector3[kpoint_number]; + wk = new double[kpoint_number]; + isk = new int[kpoint_number]; + + ModuleBase::Memory::record("K_Vectors","kvec_c",kpoint_number*3,"double"); + ModuleBase::Memory::record("K_Vectors","kvec_d",kpoint_number*3,"double"); + ModuleBase::Memory::record("K_Vectors","wk",kpoint_number*3,"double"); + ModuleBase::Memory::record("K_Vectors","isk",kpoint_number*3,"int"); + + return; +} + +bool K_Vectors::read_kpoints(const std::string &fn, int &GAMMA_ONLY_LOCAL, std::ofstream &ofs_warning, std::ofstream &ofs_running) +{ + + std::ifstream ifk(fn.c_str()); + if (!ifk) + { + ofs_warning << " Gamma point only, auto generating k-points file: " << fn << std::endl; + std::ofstream ofs(fn.c_str()); + ofs << "K_POINTS" << std::endl; + ofs << "0" << std::endl; + ofs << "Gamma" << std::endl; + ofs << "1 1 1 0 0 0" << std::endl; + ofs.close(); + ifk.close(); + std::ifstream ifk(fn.c_str()); + } + else + { + GAMMA_ONLY_LOCAL = 0; + } + + ifk >> std::setiosflags(std::ios::uppercase); + + ifk.clear(); + ifk.seekg(0); + + std::string word; + std::string kword; + + int ierr = 0; + + ifk.rdstate(); + + while (ifk.good()) + { + ifk >> word; + ifk.ignore(150, '\n'); //LiuXh add 20180416, fix bug in k-point file when the first line with comments + if (word == "K_POINTS" || word == "KPOINTS" || word == "K" ) + { + ierr = 1; + break; + } + + ifk.rdstate(); + } + + if (ierr == 0) + { + ofs_warning << " symbol K_POINTS not found." << std::endl; + return 0; + } + + //input k-points are in 2pi/a units + ModuleBase::GlobalFunc::READ_VALUE(ifk, nkstot); + + //std::cout << " nkstot = " << nkstot << std::endl; + ModuleBase::GlobalFunc::READ_VALUE(ifk, kword); + + // mohan update 2021-02-22 + int max_kpoints = 100000; + if (nkstot > 100000) + { + ofs_warning << " nkstot > MAX_KPOINTS" << std::endl; + return 0; + } + + int k_type = 0; + if (nkstot == 0) // nkstot==0, use monkhorst_pack. add by dwan + { + if (kword == "Gamma") + { + k_type = 0; + ModuleBase::GlobalFunc::OUT(ofs_running,"Input type of k points","Monkhorst-Pack(Gamma)"); + } + else if (kword == "Monkhorst-Pack" || kword == "MP" || kword == "mp") + { + k_type = 1; + ModuleBase::GlobalFunc::OUT(ofs_running,"Input type of k points","Monkhorst-Pack"); + } + else + { + ofs_warning << " Error: neither Gamma nor Monkhorst-Pack." << std::endl; + return 0; + } + + ifk >> nmp[0] >> nmp[1] >> nmp[2]; + + ifk >> koffset[0] >> koffset[1] >> koffset[2]; + this->Monkhorst_Pack(nmp, koffset, k_type); + } + else if (nkstot > 0) + { + if (kword == "Cartesian" || kword == "C") + { + this->renew(nkstot * nspin);//mohan fix bug 2009-09-01 + for (int i = 0;i < nkstot;i++) + { + ifk >> kvec_c[i].x >> kvec_c[i].y >> kvec_c[i].z; + ModuleBase::GlobalFunc::READ_VALUE(ifk, wk[i]); + } + + this->kc_done = true; + } + else if (kword == "Direct" || kword == "D") + { + this->renew(nkstot * nspin);//mohan fix bug 2009-09-01 + for (int i = 0;i < nkstot;i++) + { + ifk >> kvec_d[i].x >> kvec_d[i].y >> kvec_d[i].z; + ModuleBase::GlobalFunc::READ_VALUE(ifk, wk[i]); + } + this->kd_done = true; + } + else if (kword == "Line_Cartesian" ) + { + //std::cout << " kword = " << kword << std::endl; + + // how many special points. + int nks_special = this->nkstot; + //std::cout << " nks_special = " << nks_special << std::endl; + + //------------------------------------------ + // number of points to the next k points + //------------------------------------------ + int* nkl = new int[nks_special]; + + //------------------------------------------ + // cartesian coordinates of special points. + //------------------------------------------ + double *ksx = new double[nks_special]; + double *ksy = new double[nks_special]; + double *ksz = new double[nks_special]; + std::vector kposx; + std::vector kposy; + std::vector kposz; + ModuleBase::GlobalFunc::ZEROS(nkl, nks_special); + + //recalculate nkstot. + nkstot = 0; + for(int iks=0; iks> ksx[iks]; + ifk >> ksy[iks]; + ifk >> ksz[iks]; + ModuleBase::GlobalFunc::READ_VALUE( ifk, nkl[iks] ); + //std::cout << " nkl[" << iks << "]=" << nkl[iks] << std::endl; + assert(nkl[iks] >= 0); + nkstot += nkl[iks]; + } + assert( nkl[nks_special-1] == 1); + + //std::cout << " nkstot = " << nkstot << std::endl; + this->renew(nkstot * nspin);//mohan fix bug 2009-09-01 + + int count = 0; + for(int iks=1; ikskc_done = true; + + } + + else if (kword == "Line_Direct" || kword == "L" || kword == "Line" ) + { + //std::cout << " kword = " << kword << std::endl; + + // how many special points. + int nks_special = this->nkstot; + //std::cout << " nks_special = " << nks_special << std::endl; + + //------------------------------------------ + // number of points to the next k points + //------------------------------------------ + int* nkl = new int[nks_special]; + + //------------------------------------------ + // cartesian coordinates of special points. + //------------------------------------------ + double *ksx = new double[nks_special]; + double *ksy = new double[nks_special]; + double *ksz = new double[nks_special]; + std::vector kposx; + std::vector kposy; + std::vector kposz; + ModuleBase::GlobalFunc::ZEROS(nkl, nks_special); + + //recalculate nkstot. + nkstot = 0; + for(int iks=0; iks> ksx[iks]; + ifk >> ksy[iks]; + ifk >> ksz[iks]; + ModuleBase::GlobalFunc::READ_VALUE( ifk, nkl[iks] ); + //std::cout << " nkl[" << iks << "]=" << nkl[iks] << std::endl; + assert(nkl[iks] >= 0); + nkstot += nkl[iks]; + } + assert( nkl[nks_special-1] == 1); + + //std::cout << " nkstot = " << nkstot << std::endl; + this->renew(nkstot * nspin);//mohan fix bug 2009-09-01 + + int count = 0; + for(int iks=1; ikskd_done = true; + + } + + else + { + ofs_warning << " Error : neither Cartesian nor Direct kpoint." << std::endl; + return 0; + } + } + + ModuleBase::GlobalFunc::OUT(ofs_running,"nkstot",nkstot); + return 1; +} // END SUBROUTINE + + +double K_Vectors::Monkhorst_Pack_formula( const int &k_type, const double &offset, + const int& n, const int &dim) +{ + double coordinate; + if (k_type==1) coordinate = (offset + 2.0 * (double)n - (double)dim - 1.0) / (2.0 * (double)dim); + else coordinate = (offset + (double)n - 1.0) / (double)dim; + + return coordinate; +} + +//add by dwan +void K_Vectors::Monkhorst_Pack(const int *nmp_in, const double *koffset_in, const int k_type) +{ + const int mpnx = nmp_in[0]; + const int mpny = nmp_in[1]; + const int mpnz = nmp_in[2]; + + this->nkstot = mpnx * mpny * mpnz; + // only can renew after nkstot is estimated. + this->renew(nkstot * nspin); // mohan fix bug 2009-09-01 + for (int x = 1;x <= mpnx;x++) + { + double v1 = Monkhorst_Pack_formula( k_type, koffset_in[0], x, mpnx); + if( std::abs(v1) < 1.0e-10 ) v1 = 0.0; //mohan update 2012-06-10 + for (int y = 1;y <= mpny;y++) + { + double v2 = Monkhorst_Pack_formula( k_type, koffset_in[1], y, mpny); + if( std::abs(v2) < 1.0e-10 ) v2 = 0.0; + for (int z = 1;z <= mpnz;z++) + { + double v3 = Monkhorst_Pack_formula( k_type, koffset_in[2], z, mpnz); + if( std::abs(v3) < 1.0e-10 ) v3 = 0.0; + // index of nks kpoint + const int i = mpnx * mpny * (z - 1) + mpnx * (y - 1) + (x - 1); + kvec_d[i].set(v1, v2, v3); + } + } + } + + const double weight = 1.0 / static_cast(nkstot); + for (int ik=0; ikkd_done = true; + + return; +} + +void K_Vectors::set_both_kvec(const ModuleBase::Matrix3 &G, const ModuleBase::Matrix3 &R, std::ofstream &ofs_running) +{ + // set cartesian k vectors. + if (!kc_done && kd_done) + { + for (int i = 0;i < nkstot;i++) + { +//wrong!! kvec_c[i] = G * kvec_d[i]; +// mohan fixed bug 2010-1-10 + if( std::abs(kvec_d[i].x) < 1.0e-10 ) kvec_d[i].x = 0.0; + if( std::abs(kvec_d[i].y) < 1.0e-10 ) kvec_d[i].y = 0.0; + if( std::abs(kvec_d[i].z) < 1.0e-10 ) kvec_d[i].z = 0.0; + + // mohan add2012-06-10 + if( std::abs(kvec_c[i].x) < 1.0e-10 ) kvec_c[i].x = 0.0; + if( std::abs(kvec_c[i].y) < 1.0e-10 ) kvec_c[i].y = 0.0; + if( std::abs(kvec_c[i].z) < 1.0e-10 ) kvec_c[i].z = 0.0; + } + kc_done = true; + } + + // set direct k vectors + else if (kc_done && !kd_done) + { + ModuleBase::Matrix3 RT = R.Transpose(); + for (int i = 0;i < nkstot;i++) + { +// std::cout << " ik=" << i +// << " kvec.x=" << kvec_c[i].x +// << " kvec.y=" << kvec_c[i].y +// << " kvec.z=" << kvec_c[i].z << std::endl; +//wrong! kvec_d[i] = RT * kvec_c[i]; +// mohan fixed bug 2011-03-07 + kvec_d[i] = kvec_c[i] * RT; + } + kd_done = true; + } + + ofs_running << "\n " << std::setw(8) << "KPOINTS" + << std::setw(20) << "DIRECT_X" + << std::setw(20) << "DIRECT_Y" + << std::setw(20) << "DIRECT_Z" + << std::setw(20) << "WEIGHT" << std::endl; + + for(int i=0; ikvec_d[i].x + << std::setw(20) << this->kvec_d[i].y + << std::setw(20) << this->kvec_d[i].z + << std::setw(20) << this->wk[i] << std::endl; + } + + return; +} + + +void K_Vectors::normalize_wk(const int °spin) +{ + double sum = 0.0; + + for (int ik = 0;ik < nkstot;ik++) + { + sum += this->wk[ik]; + } + assert(sum>0.0); + + for (int ik = 0;ik < nkstot;ik++) + { + this->wk[ik] /= sum; + } + + for (int ik = 0;ik < nkstot;ik++) + { + this->wk[ik] *= degspin; + } + + return; +} + +//---------------------------------------------------------- +// This routine sets the k vectors for the up and down spin +//---------------------------------------------------------- +// from set_kup_and_kdw.f90 +void K_Vectors::set_kup_and_kdw(std::ofstream &ofs_running) +{ + //========================================================================= + // on output: the number of points is doubled and xk and wk in the + // first (nks/2) positions correspond to up spin + // those in the second (nks/2) ones correspond to down spin + //========================================================================= + switch (nspin) + { + case 1: + + for (int ik = 0; ik < nkstot; ik++) + { + this->isk[ik] = 0; + } + + break; + + case 2: + + for (int ik = 0; ik < nkstot; ik++) + { + this->kvec_c[ik+nkstot] = kvec_c[ik]; + this->kvec_d[ik+nkstot] = kvec_d[ik]; + this->wk[ik+nkstot] = wk[ik]; + this->isk[ik] = 0; + this->isk[ik+nkstot] = 1; + } + + this->nkstot *= 2; + + ModuleBase::GlobalFunc::OUT(ofs_running,"nkstot(nspin=2)",nkstot); + break; + case 4: + + for (int ik = 0; ik < nkstot; ik++) + { + this->isk[ik] = 0; + } + + break; + } + + return; +} // end subroutine set_kup_and_kdw + + +void K_Vectors::print_klists(std::ofstream &ofs_running) +{ + ofs_running << "\n " << std::setw(8) << "KPOINTS" + << std::setw(20) << "CARTESIAN_X" + << std::setw(20) << "CARTESIAN_Y" + << std::setw(20) << "CARTESIAN_Z" + << std::setw(20) << "WEIGHT" << std::endl; + for(int i=0; ikvec_c[i].x + << std::setw(20) << this->kvec_c[i].y + << std::setw(20) << this->kvec_c[i].z + << std::setw(20) << this->wk[i] << std::endl; + } + + ofs_running << "\n " << std::setw(8) << "KPOINTS" + << std::setw(20) << "DIRECT_X" + << std::setw(20) << "DIRECT_Y" + << std::setw(20) << "DIRECT_Z" + << std::setw(20) << "WEIGHT" << std::endl; + for(int i=0; ikvec_d[i].x + << std::setw(20) << this->kvec_d[i].y + << std::setw(20) << this->kvec_d[i].z + << std::setw(20) << this->wk[i] << std::endl; + } + + return; +} + +} diff --git a/tests/module_cell/src/klist.h b/tests/module_cell/src/klist.h new file mode 100644 index 00000000000..5b36e63408d --- /dev/null +++ b/tests/module_cell/src/klist.h @@ -0,0 +1,72 @@ +///klist : adapted from klist from src_pw +///deals with k point sampling + +#include "../../../source/module_base/vector3.h" +#include "../../../source/module_base/matrix3.h" +#include "../../../source/module_base/memory.h" +#include "../../../source/module_base/global_function.h" +#include +#include + +namespace Test_Cell +{ +class K_Vectors +{ +public: + + ModuleBase::Vector3 *kvec_c; // Cartesian coordinates of k points + ModuleBase::Vector3 *kvec_d; // Direct coordinates of k points + + double *wk; // wk, weight of k points + + int *isk; // distinguish spin up and down k points + + int nkstot; // total number of k points + + int nmp[3]; // Number of Monhorst-Pack + + K_Vectors(); + ~K_Vectors(); + + void set( + const std::string &k_file_name, + const int& nspin, + const ModuleBase::Matrix3 &reciprocal_vec, + const ModuleBase::Matrix3 &latvec, + int &GAMMA_ONLY_LOCAL, + std::ofstream &ofs_running, + std::ofstream &ofs_warning); + +private: + int nspin; + bool kc_done; + bool kd_done; + double koffset[3]; // used only in automatic k-points. + std::string k_kword; //LiuXh add 20180619 + int k_nkstot; //LiuXh add 20180619 + + // step 1 : generate kpoints + bool read_kpoints( + const std::string &fn, + int &GAMMA_ONLY_LOCAL, + std::ofstream &ofs_warning, + std::ofstream &ofs_running); + void Monkhorst_Pack(const int *nmp_in,const double *koffset_in,const int tipo); + double Monkhorst_Pack_formula( const int &k_type, const double &offset, + const int& n, const int &dim); + + // step 2 : set both kvec and kved; normalize weight + void set_both_kvec(const ModuleBase::Matrix3 &G,const ModuleBase::Matrix3 &Rm, std::ofstream &ofs_running); + void renew(const int &kpoint_number); + void normalize_wk( const int °spin ); + + // step 3 : *2 or *4 kpoints. + // *2 for LSDA + // *4 for non-collinear + void set_kup_and_kdw(std::ofstream &ofs_running); + + // step 4 + // print k lists. + void print_klists(std::ofstream &fn_running); +}; +} diff --git a/tests/module_cell/src/main.cpp b/tests/module_cell/src/main.cpp new file mode 100644 index 00000000000..affd284ebdf --- /dev/null +++ b/tests/module_cell/src/main.cpp @@ -0,0 +1,47 @@ +//#include "timer.h" +#include +#include +#include +#include +#include +#include +#include "cell_unittest.h" + +using namespace std; + +void calculate(); + +int main(int argc, char **argv) +{ + + std::cout << "Hello, this is the cell module of ABACUS." << std::endl; + + calculate(); + + return 0; +} + +void calculate() +{ +#ifdef __LCAO + test_cell_orb test; +#else + test_cell test; +#endif + + test.count_ntype(); + test.set_parameters(); + test.setup_cell(); + +#ifdef __LCAO + test.setup_kpt(); + test.set_ekcut(); + test.set_orbs(test.ucell.lat0); + test.prep_neighbour(); + test.alloc_ST(); + test.build_ST_new('S'); + test.build_ST_new('T'); + test.print_ST(); +#endif + return; +} diff --git a/tests/module_orb/GaAs/As_dojo.orb b/tests/module_orb/GaAs/As_dojo.orb new file mode 100644 index 00000000000..27eebb2f24e --- /dev/null +++ b/tests/module_orb/GaAs/As_dojo.orb @@ -0,0 +1,931 @@ +--------------------------------------------------------------------------- +Element As +Energy Cutoff(Ry) 100 +Radius Cutoff(a.u.) 6 +Lmax 2 +Number of Sorbital--> 2 +Number of Porbital--> 2 +Number of Dorbital--> 2 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 601 +dr 0.01 + Type L N + 0 0 0 +4.88705988806037e-02 4.87638518356515e-02 4.84436721438002e-02 4.79102442407854e-02 +4.71638758738177e-02 4.62049986281234e-02 4.50341686542700e-02 4.36520675865478e-02 +4.20595036400434e-02 4.02574128715044e-02 3.82468605867022e-02 3.60290428747337e-02 +3.36052882476233e-02 3.09770593616857e-02 2.81459547954031e-02 2.51137108571016e-02 +2.18822033944435e-02 1.84534495767550e-02 1.48296096204406e-02 1.10129884272300e-02 +7.00603710476584e-03 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+3.76950919154452e-04 3.28505306307306e-04 2.81620623683480e-04 2.36986619608566e-04 +1.95250233364404e-04 1.56987691334131e-04 1.22677395711098e-04 9.26754441920050e-05 +6.71954953311619e-05 4.62944238143530e-05 2.98648253596341e-05 1.76349762009579e-05 +9.17637499984497e-06 3.91853973603321e-06 1.17033296499419e-06 1.46766685427939e-07 +-0.00000000000000e+00 diff --git a/tests/module_orb/GaAs/README b/tests/module_orb/GaAs/README new file mode 100644 index 00000000000..2af6d22de58 --- /dev/null +++ b/tests/module_orb/GaAs/README @@ -0,0 +1,3 @@ +This a unit test of module_orb for: +*GaAs + diff --git a/tests/module_orb/GaAs/STRU b/tests/module_orb/GaAs/STRU new file mode 100644 index 00000000000..c2873f10021 --- /dev/null +++ b/tests/module_orb/GaAs/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +As 1 As_dojo_nsoc.upf +Ga 1 Ga_dojo_nsoc.upf + +LATTICE_CONSTANT +5.3 // add lattice constant, 10.58 ang + +NUMERICAL_ORBITAL +./As_dojo.orb +./Ga_dojo.orb + +LATTICE_VECTORS +1 0 0 +0 1 0 +0 0 1 + +ATOMIC_POSITIONS +Direct //Cartesian or Direct coordinate. + +As +0 +1 +0.2500000 0.2500000 0.25000000 0 0 0 + +Ga //Element Label +0 +1 //number of atom +0.00000 0.00000 0.000000 0 0 0 diff --git a/source/module_orbital/Makefile b/tests/module_orb/src/Makefile similarity index 95% rename from source/module_orbital/Makefile rename to tests/module_orb/src/Makefile index b14abbd75f8..5887dd5b5cb 100644 --- a/source/module_orbital/Makefile +++ b/tests/module_orb/src/Makefile @@ -33,8 +33,9 @@ OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -xHost -m64 -qopenmp -W include Makefile.Objects -VPATH=../module_base\ -:../src_global\ +VPATH=../../../source/module_base\ +:../../../source/src_global\ +:../../../source/module_orbital\ :./\ #========================== diff --git a/source/module_orbital/Makefile.Objects b/tests/module_orb/src/Makefile.Objects similarity index 100% rename from source/module_orbital/Makefile.Objects rename to tests/module_orb/src/Makefile.Objects diff --git a/source/module_orbital/ORB_unittest.cpp b/tests/module_orb/src/ORB_unittest.cpp similarity index 92% rename from source/module_orbital/ORB_unittest.cpp rename to tests/module_orb/src/ORB_unittest.cpp index 9fdb9c486bd..e5e008b8bf2 100644 --- a/source/module_orbital/ORB_unittest.cpp +++ b/tests/module_orb/src/ORB_unittest.cpp @@ -2,12 +2,9 @@ #include #include #include -#include "../module_base/global_function.h" test_orb::test_orb() -{ - ofs_running.open("log.txt"); -} +{} test_orb::~test_orb() {} @@ -48,11 +45,11 @@ void test_orb::set_ekcut() return; } -void test_orb::read_files() +void test_orb::set_orbs(const double &lat0_in) { for(int it=0;it #include #include @@ -20,7 +21,7 @@ class test_orb void count_ntype(); //from STRU, count types of elements void set_files(); //from STRU, read names of LCAO files void set_ekcut(); //from LCAO files, read and set ekcut - void read_files(); //interface to Read_PAO + void set_orbs(const double &lat0_in); //interface to Read_PAO bool force_flag = 0; int my_rank = 0; @@ -35,5 +36,5 @@ class test_orb int out_r_matrix = 0; int lmax=1; - double lat0=1.0; + double lat0 = 1.0; }; diff --git a/source/module_orbital/main.cpp b/tests/module_orb/src/main.cpp similarity index 63% rename from source/module_orbital/main.cpp rename to tests/module_orb/src/main.cpp index 324689bc7e1..e05342eb71c 100644 --- a/source/module_orbital/main.cpp +++ b/tests/module_orb/src/main.cpp @@ -1,10 +1,9 @@ //#include "timer.h" #include #include -#include "ORB_control.h" #include "ORB_unittest.h" -#include "../module_base/global_variable.h" -#include "../module_base/global_file.h" +#include "../../../source/module_base/global_variable.h" +#include "../../../source/module_base/global_file.h" void calculate(); @@ -24,23 +23,11 @@ void calculate() test_orb test; + test.ofs_running.open("log.txt"); test.count_ntype(); test.set_files(); test.set_ekcut(); - test.read_files(); - -/* - ooo.Read_Orbitals( - GlobalV::ofs_running, - test.ntype, - test.lmax, - test.out_descriptor, - test.out_r_matrix, - test.force_flag, - test.my_rank); - -*/ -// ooo.set_orb_tables(); + test.set_orbs(test.lat0); std::cout << "--------------------" << std::endl; std::cout << " Have a great day! " << std::endl;