diff --git a/CMakeLists.txt b/CMakeLists.txt
index de85d43a7f..cd506c2230 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -20,6 +20,7 @@ option(USE_OPENMP " Enable OpenMP in abacus." ON)
option(ENABLE_ASAN "Enable AddressSanitizer" OFF)
option(BUILD_TESTING "Build ABACUS unit tests" OFF)
option(GENERATE_TEST_REPORTS "Enable test report generation" OFF)
+option(INFO "Enable gathering of math library information" OFF)
set(ABACUS_BIN_NAME abacus)
list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/modules)
@@ -217,7 +218,7 @@ if(ENABLE_DEEPKS)
HINTS ${libnpy_INCLUDE_DIR}
)
if(NOT libnpy_SOURCE_DIR)
- include(FetchContent)
+ include(FetchContent)
FetchContent_Declare(
libnpy
GIT_REPOSITORY https://github.com/llohse/libnpy.git
@@ -237,14 +238,22 @@ if(DEFINED Libxc_DIR)
set(ENABLE_LIBXC ON)
endif()
if(ENABLE_LIBXC)
- find_package(Libxc)
+ find_package(Libxc HINTS ${Libxc_DIR}/share/cmake/Libxc)
if(${Libxc_FOUND})
message("Using Libxc.")
add_compile_definitions(USE_LIBXC)
target_link_libraries(${ABACUS_BIN_NAME} Libxc::xc)
include_directories(${Libxc_INCLUDE_DIRS})
else()
- message(WARNING "Will not use Libxc.")
+ include(FetchContent)
+ FetchContent_Declare(
+ Libxc
+ GIT_REPOSITORY https://gitlab.com/libxc/libxc.git
+ GIT_TAG "5.2.3"
+ GIT_SHALLOW TRUE
+ GIT_PROGRESS TRUE
+ )
+ FetchContent_MakeAvailable(Libxc)
endif()
endif()
@@ -261,6 +270,12 @@ add_compile_definitions(
TEST_EXX_RADIAL=1
)
+if(INFO)
+ message(STATUS "Will gather math lib info.")
+ add_compile_definitions(GATHER_INFO)
+ # modifications on blas_connector and lapack_connector
+endif()
+
IF (BUILD_TESTING)
set(CMAKE_CXX_STANDARD 14) # Required in orbital
include(CTest)
@@ -310,7 +325,7 @@ target_link_libraries(${ABACUS_BIN_NAME}
neighbor
orb
io
- ions
+ relax
lcao
gint
parallel
@@ -319,7 +334,7 @@ target_link_libraries(${ABACUS_BIN_NAME}
pw
ri
driver
- xc
+ xc_
hsolver
elecstate
hamilt
diff --git a/docs/examples/dpgen.md b/docs/examples/dpgen.md
index f2ff30435a..54c69604f9 100644
--- a/docs/examples/dpgen.md
+++ b/docs/examples/dpgen.md
@@ -2,7 +2,9 @@
[back to main page](../../README.md)
-[DP-GEN](https://github.com/deepmodeling/dpgen), the deep potential generator, is a package designed to generate deep learning based model of interatomic potential energy and force fields (Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E, DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Computer Physics Communications, 2020, 107206). ABACUS can now interface with DP-GEN to generate deep potentials. In the following, we take the FCC aluminum as an example.
+[DP-GEN](https://github.com/deepmodeling/dpgen), the deep potential generator, is a package designed to generate deep learning based model of interatomic potential energy and force fields (Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E, DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Computer Physics Communications, 2020, 107206). ABACUS can now interface with DP-GEN to generate deep potentials and performe autotests. In the following, we take the FCC aluminum as an example.
+
+## init_bulk and run
This example can be found in examples/dpgen-example/init_and_run directory.
@@ -11,7 +13,7 @@ Firstly, one needs to prepare input files for ABACUS calculation, e.g., “INPUT
Secondly, for the "dpgen init_bulk" step, an `init.json` file should be provided:
-```
+```json
{
"init_fp_style": "ABACUS", # abacus interface
"stages": [1,2,3,4],
@@ -36,7 +38,7 @@ Secondly, for the "dpgen init_bulk" step, an `init.json` file should be provided
```
Next, for the "dpgen run" step, the following `run_param.json` should be provided.
-```
+```json
{
"type_map": [
"Al"
@@ -181,6 +183,188 @@ Next, for the "dpgen run" step, the following `run_param.json` should be provide
}
```
+## autotest
+
+This example can be found in examples/dpgen-example/autotest directory.
+
+`dpgen autotest` supports to perform `relaxation`,`eos` (equation of state),`elastic`,`surface`,`vacancy`, and `interstitial` calculations with ABACUS. A `property.json` and `machine.json` file need to be provided. For example,
+
+`property.json`:
+```json
+
+{
+ "structures": ["confs/"],
+ "interaction": {
+ "type": "abacus",
+ "incar": "./INPUT",
+ "potcar_prefix":"./",
+ "potcars": {"Al": "Al.PD04.PBE.UPF"},
+ "orb_files": {"Al":"Al_gga_10au_100Ry_3s3p2d.orb"}
+ },
+ "_relaxation": {
+ "cal_type": "relaxation",
+ "cal_setting":{
+ "input_prop": "./INPUT.rlx"
+ }
+ },
+ "properties": [
+ {
+ "type": "eos",
+ "vol_start": 0.85,
+ "vol_end": 1.15,
+ "vol_step": 0.01,
+ "cal_setting": {
+ "relax_pos": true,
+ "relax_shape": true,
+ "relax_vol": false,
+ "overwrite_interaction":{
+ "type": "abacus",
+ "incar": "./INPUT",
+ "potcar_prefix":"./",
+ "orb_files": {"Al":"Al_gga_10au_100Ry_3s3p2d.orb"},
+ "potcars": {"Al": "Al.PD04.PBE.UPF"} }
+ }
+ },
+ {
+ "type": "elastic",
+ "skip": false,
+ "norm_deform": 1e-2,
+ "shear_deform": 1e-2
+ },
+ {
+ "type": "vacancy",
+ "skip": false,
+ "supercell": [2, 2, 2]
+ },
+ {
+ "type": "surface",
+ "skip": true,
+ "min_slab_size": 15,
+ "min_vacuum_size":11,
+ "pert_xz": 0.01,
+ "max_miller": 3,
+ "cal_type": "static"
+ }
+ ]
+}
+```
+
+`machine.json`
+
+```json
+{
+ "api_version": "1.0",
+ "deepmd_version": "2.1.0",
+ "train" :[
+ {
+ "command": "dp",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "xxx@xxx.xxx",
+ "password": "xxx",
+ "program_id": 000,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "00*/train.log",
+ "grouped":true,
+ "job_name": "Al-train-VASP",
+ "disk_size": 100,
+ "scass_type":"c8_m32_1 * NVIDIA V100",
+ "platform": "ali",
+ "image_name":"LBG_DeePMD-kit_2.1.0_v1",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node":123473334635,
+ "local_root":"./",
+ "cpu_per_node": 4,
+ "gpu_per_node": 1,
+ "queue_name": "GPU",
+ "group_size": 1
+ }
+ }],
+ "model_devi":
+ [{
+ "command": "lmp -i input.lammps -v restart 0",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "xxx@xxx.xxx",
+ "password": "xxx",
+ "program_id": 000,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "*/model_devi.log",
+ "grouped":true,
+ "job_name": "Al-devia-ABACUS",
+ "disk_size": 200,
+ "scass_type":"c8_m32_1 * NVIDIA V100",
+ "platform": "ali",
+ "image_name":"LBG_DeePMD-kit_2.1.0_v1",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node": 28348383,
+ "local_root":"./",
+ "cpu_per_node": 4,
+ "gpu_per_node": 1,
+ "queue_name": "GPU",
+ "group_size": 100
+ }
+ }],
+ "fp":
+ [{
+ "command": "OMP_NUM_THREADS=1 mpirun -np 16 abacus",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "xxx@xxx.xxx",
+ "password": "xxx",
+ "program_id": 000,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "task*/fp.log",
+ "grouped":true,
+ "job_name": "al-DFT-test",
+ "disk_size": 100,
+ "scass_type":"c32_m128_cpu",
+ "platform": "ali",
+ "image_name":"XXXXX",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node": 712254638889,
+ "cpu_per_node": 32,
+ "gpu_per_node": 0,
+ "queue_name": "CPU",
+ "group_size": 2,
+ "local_root":"./",
+ "source_list": ["/opt/intel/oneapi/setvars.sh"]
+ }
+ }
+ ]
+}
+
+```
+
+For each property, the command `dpgen autotest make property.json` will generate the input files, `dpgen autotest run property.json machine.json` will run the corresponding tasks, and `dpgen autotest post property.json` will collect the final results.
+
Notes:
- The ABACUS-DPGEN interface can be used in both pw and lcao basis.
diff --git a/docs/input-main.md b/docs/input-main.md
index 505c2e5f82..60be0721de 100644
--- a/docs/input-main.md
+++ b/docs/input-main.md
@@ -68,7 +68,7 @@
- [Variables useful for debugging](#variables-useful-for-debugging)
- [nurse](#nurse) | [t_in_h](#t_in_h) | [vl_in_h](#vl_in_h) | [vnl_in_h](#vnl_in_h) | [test_force](#test_force) | [test_stress](#test_stress) | [colour](#colour) | [test_just_neighbor](#test_just_neighbor)
+ [nurse](#nurse) | [t_in_h](#t_in_h) | [vl_in_h](#vl_in_h) | [vnl_in_h](#vnl_in_h) | [test_force](#test_force) | [test_stress](#test_stress) | [colour](#colour)
- [DeePKS](#deepks)
@@ -148,6 +148,9 @@ This part of variables are used to control general system parameters.
- *md*: molecular dynamics
- *sto-scf*: do self-consistent electronic structure calculation with [stochastic DFT](#electronic-structure-sdft)
- *sto-md*: molecular dynamics with [stochastic DFT](#electronic-structure-sdft)
+ - *test_memory* : checks memory required for the calculation. The number is not quite reliable, please use with care
+ - *test_neighbour* : only performs neighbouring atom search
+ - *gen_jle* : generates projectors for DeePKS; see also deepks_lmax_descriptor
> Note: *istate* and *ienvelope* only work for LCAO basis set and are not working right now.
- **Default**: scf
@@ -597,9 +600,9 @@ This part of variables are used to control the parameters of stochastic DFT (SDF
- **Description**:
- Different method to do SDFT.
- 1: SDFT calculates $T_n(\hat{h})\ket{\chi}$ twice, where $T_n(x)$ is the n-th order Chebyshev polynomial and $\hat{h}=\frac{\hat{H}-\bar{E}}{\Delta E}$ owning eigen-value $\in(-1,1)$. This method cost less memory but slow.
- - 2: SDFT calculates $T_n(\hat{h})\ket{\chi}$ once but need much more memory. This method is fast but when memory is not enough, only method 1 can be used.
- - other: use 1
-- **Default**: 1
+ - 2: SDFT calculates $T_n(\hat{h})\ket{\chi}$ once but need much more memory. This method is much faster. Besides, it calculate $N_e$ with $\bra{\chi}\sqrt{\hat f}\sqrt{\hat f}\ket{\chi}$, which needs smaller [nche_sto](#nche_sto). However, when memory is not enough, only method 1 can be used.
+ - other: use 2
+- **Default**: 2
#### nbands_sto
@@ -642,6 +645,12 @@ This part of variables are used to control the parameters of stochastic DFT (SDF
- **Description**: Frequency (once each initsto_freq steps) to generate new stochastic orbitals when running md.
- **Default**:1000
+#### npart_sto
+
+- **Type**: Integer
+- **Description**: Make memory cost to 1/npart_sto times of previous one when running post process of SDFT like DOS with method_sto = 2.
+- **Default**:1
+
### Geometry relaxation
This part of variables are used to control the geometry relaxation.
@@ -963,8 +972,8 @@ Warning: this function is not robust enough for the current version. Please try
#### deepks_descriptor_lmax
- **Type**: Integer
-- **Description**: control the max angular momentum of descriptor basis.
-- **Default**: 0
+- **Description**: when generating projectors, this variable controls the max angular momentum of descriptor basis.
+- **Default**: 2
#### deepks_scf
@@ -1597,12 +1606,6 @@ This part of variables are used to control berry phase and wannier90 interfacae
- **Description**: If set to 1, output to terminal will have some color.
- **Default**: 0
-#### test_just_neighbor
-
-- **Type**: Boolean
-- **Description**: If set to 1, then only perform the neighboring atoms search.
-- **Default**: 0
-
### Electronic conductivities
Frequency-dependent electronic conductivities can be calculated with Kubo-Greenwood formula[Phys. Rev. B 83, 235120 (2011)].
diff --git a/docs/install.md b/docs/install.md
index 85003e2193..4b76a9f87a 100644
--- a/docs/install.md
+++ b/docs/install.md
@@ -34,7 +34,7 @@ To compile ABACUS, please make sure that the following prerequisites are present
- C++ compiler, supporting C++11. You can use [Intel® C++ compiler](https://software.intel.com/enus/c-compilers) or [GCC](https://gcc.gnu.org/).
- MPI compiler. The recommended version are [Intel MPI](https://software.intel.com/enus/mpi-library) or [MPICH](https://www.mpich.org/).
-- Fortran compiler for building `BLAS`, `LAPACK`, `ScaLAPACK` or `ELPA`. You can use[Intel® Fortran Compiler](https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html) [GFortran](https://gcc.gnu.org/fortran/).
+- Fortran compiler if you are building `BLAS`, `LAPACK`, `ScaLAPACK`, and `ELPA` from source file. You can use[Intel® Fortran Compiler](https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html) [GFortran](https://gcc.gnu.org/fortran/).
- [BLAS](http://www.netlib.org/blas/). You can use [OpenBLAS](https://www.openblas.net/).
- [LAPACK](http://www.netlib.org/lapack/).
- [ScaLAPACK](http://www.netlib.org/scalapack/).
@@ -42,6 +42,8 @@ To compile ABACUS, please make sure that the following prerequisites are present
- [ELPA](https://elpa.mpcdf.mpg.de/) >= 2017.
- [CEREAL](https://uscilab.github.io/cereal/).
+> GCC version 5.1 or later is required: Intel compilers also use GCC headers and libraries[(ref)](https://www.intel.com/content/www/us/en/develop/documentation/cpp-compiler-developer-guide-and-reference/top/compatibility-and-portability/gcc-compatibility-and-interoperability.html#gcc-compatibility-and-interoperability_GUID-52CB6FE0-83DA-4028-9EF4-0DFAF1652736).
+
These packages can be installed with popular package management system, such as `apt` and `yum`:
```bash
@@ -50,7 +52,7 @@ sudo apt update && sudo apt install -y libopenblas-dev liblapack-dev libscalapac
> Installing ELPA by apt only matches requirements on Ubuntu 22.04. For earlier linux distributions, you may install elpa from source.
-Alternatively, you can choose [Intel® oneAPI toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/commercial-base-hpc.html) (former Parallel Studio) as toolchain. The [Intel® oneAPI Base Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#base-kit) contains Intel® oneAPI Math Kernel Library (aka `MKL`), including `BLAS`, `LAPACK`, `ScaLAPACK` and `FFTW3`, - this means that no Fortran compiler required anymore. The [Intel® oneAPI HPC Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#hpc-kit) contains Intel® MPI Library, and C++ compiler(including MPI compiler). Please noted that building `elpa` with a different MPI library may cause conflict between MPI libraries. Don't forget to [set environment variables](https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-render-linux/top/configure-your-system.html) before you start! `cmake` will use Intel MKL if the environment variable `MKLROOT` is set.
+Alternatively, you can choose [Intel® oneAPI toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/commercial-base-hpc.html) (former Parallel Studio) as toolchain. The [Intel® oneAPI Base Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#base-kit) contains Intel® oneAPI Math Kernel Library (aka `MKL`), including `BLAS`, `LAPACK`, `ScaLAPACK` and `FFTW3`. The [Intel® oneAPI HPC Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#hpc-kit) contains Intel® MPI Library, and C++ compiler(including MPI compiler). Please noted that building `elpa` with a different MPI library may cause conflict between MPI libraries. Don't forget to [set environment variables](https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-render-linux/top/configure-your-system.html) before you start! `cmake` will use Intel MKL if the environment variable `MKLROOT` is set.
> Please refer to our [guide](https://github.com/deepmodeling/abacus-develop/wiki/Building-and-Running-ABACUS) on requirements.
@@ -95,13 +97,13 @@ cmake -B build -DFFTW3_ROOT=/opt/fftw3
If environment variable `MKLROOT` exists, `cmake` will take MKL as a preference, i.e. not using `LAPACK` and `ScaLAPACK`. To disable MKL, unset environment variable `MKLROOT`, or pass `-DMKLROOT=OFF` to `cmake`.
-You can also choose to build with which components.
+You can also choose to build with which components, e.g.:
```bash
cmake -B build -DENABLE_LIBXC=1 -DUSE_CUDA=1
```
-If Libxc is not installed in standard path (i.e. installed with a custom prefix path), you may add the installation prefix of `FindLibxc.cmake` to `CMAKE_MODULE_PATH` environment variable, or set `Libxc_DIR` to the directory containing the file.
+If Libxc is not installed in standard path (i.e. installed with a custom prefix path), you can set `Libxc_DIR` to the corresponding directory.
```bash
cmake -B build -DLibxc_DIR=~/libxc
@@ -241,9 +243,9 @@ This part of installation is based on [Installation](#installation). If DeePKS f
### Extra prerequisites
-- C++ compiler, supporting **C++14**. For example, Intel C++ compiler 18
-- [LibTorch](https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.9.0%2Bcpu.zip) for cpu, with c++11 ABI;
-- [Libnpy](https://github.com.cnpmjs.org/llohse/libnpy/);
+- C++ compiler, supporting **C++14**
+- [LibTorch](https://pytorch.org/) with cxx11 ABI supporting CPU
+- [Libnpy](https://github.com/llohse/libnpy/)
### Extra settings for building
@@ -283,7 +285,7 @@ OPTS = ${INCLUDES} -Ofast -traceback -std=c++14 -simd -march=native -xHost -m64
- src_external
- src_global
- src_io
-- src_ions
+- module_relaxation
- src_lcao
- src_parallel
- src_pdiag
diff --git a/examples/dpgen-example/autotest/Al.PD04.PBE.UPF b/examples/dpgen-example/autotest/Al.PD04.PBE.UPF
new file mode 100644
index 0000000000..272c57d274
--- /dev/null
+++ b/examples/dpgen-example/autotest/Al.PD04.PBE.UPF
@@ -0,0 +1,5825 @@
+
+
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 3.3.1 12/12/2017 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
+ Al 13.00 3 2 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 1.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+ 2
+#
+# l, rc, ep, ncon, nbas, qcut
+ 0 1.75000 -0.28491 4 9 6.00000
+ 1 1.75000 -0.09967 4 9 6.40000
+ 2 1.70000 0.05000 4 9 6.50000
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+ 4 5 1.40000 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+ 0 2 2.80000
+ 1 2 2.80000
+ 2 2 1.50000
+#
+# MODEL CORE CHARGE
+# icmod, fcfact, rcfact
+ 3 5.00000 1.30000
+#
+# 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 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+ 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+ 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+ 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+ 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+ 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+ 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+ 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+ 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+ 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+ 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+ 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+ 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+ 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+ 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+ 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+ 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+ 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
+ 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
+ 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
+ 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+ 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
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diff --git a/examples/dpgen-example/autotest/Al_gga_10au_100Ry_3s3p2d.orb b/examples/dpgen-example/autotest/Al_gga_10au_100Ry_3s3p2d.orb
new file mode 100644
index 0000000000..4b9cdf4b9d
--- /dev/null
+++ b/examples/dpgen-example/autotest/Al_gga_10au_100Ry_3s3p2d.orb
@@ -0,0 +1,2037 @@
+---------------------------------------------------------------------------
+Element Al
+Energy Cutoff(Ry) 100
+Radius Cutoff(a.u.) 10
+Lmax 2
+Number of Sorbital--> 3
+Number of Porbital--> 3
+Number of Dorbital--> 2
+---------------------------------------------------------------------------
+SUMMARY END
+
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+ -3.388260166110e-02 -3.379251256059e-02 -3.370308252961e-02 -3.361481224466e-02
+ -3.352818306160e-02 -3.344365005094e-02 -3.336163502922e-02 -3.328251965002e-02
+ -3.320663861891e-02 -3.313427309693e-02 -3.306564435682e-02 -3.300090775525e-02
+ -3.294014708272e-02 -3.288336935072e-02 -3.283050007279e-02 -3.278137909286e-02
+ -3.273575700976e-02 -3.269329224209e-02 -3.265354877136e-02 -3.261599459433e-02
+ -3.258000090676e-02 -3.254484203016e-02 -3.250969607965e-02 -3.247364635457e-02
+ -3.243568341189e-02 -3.239470775492e-02 -3.234953303501e-02 -3.229888961901e-02
+ -3.224142831970e-02 -3.217572401761e-02 -3.210027882131e-02 -3.201352431888e-02
+ -3.191382237087e-02 -3.179946379081e-02 -3.166866416524e-02 -3.151955600053e-02
+ -3.135017637188e-02 -3.115844932571e-02 -3.094216248758e-02 -3.069893769837e-02
+ -3.042619608533e-02 -3.012111880721e-02 -2.978060581489e-02 -2.940123633176e-02
+ -2.897923633283e-02 -2.851045998584e-02 -2.799039364692e-02 -2.741419234737e-02
+ -2.677675947765e-02 -2.607288023845e-02 -2.529741804965e-02 -2.444558018545e-02
+ -2.351325423971e-02 -2.249741058234e-02 -2.139655793813e-02 -2.021123007019e-02
+ -1.894447204393e-02 -1.760228572357e-02 -1.619398725753e-02 -1.473242567619e-02
+ -1.323401260692e-02 -1.171851948433e-02 -1.020861098886e-02 -8.729101618910e-03
+ -7.305945344099e-03 -5.964994455209e-03 -4.730590562777e-03 -3.624075248882e-03
+ -2.662327019785e-03 -1.856442040786e-03 -1.210676407889e-03 -7.217562050118e-04
+ -3.786384033691e-04 -1.627723057406e-04 -4.887060377916e-05 -6.155165367928e-06
+ 0.000000000000e+00
\ No newline at end of file
diff --git a/examples/dpgen-example/autotest/INPUT b/examples/dpgen-example/autotest/INPUT
new file mode 100644
index 0000000000..1aeffea701
--- /dev/null
+++ b/examples/dpgen-example/autotest/INPUT
@@ -0,0 +1,22 @@
+INPUT_PARAMETERS
+# Created by Atomic Simulation Enviroment
+ntype 1
+calculation cell-relax
+pseudo_rcut 10.0
+pseudo_mesh 1
+ecutwfc 50
+basis_type lcao
+ks_solver genelpa
+smearing_method gaussian
+smearing_sigma 0.01
+mixing_type pulay
+mixing_beta 0.7
+scf_nmax 100
+scf_thr 1e-08
+kspacing 0.04
+relax_nmax 100
+cal_force 1
+force_thr 0.001
+cal_stress 1
+stress_thr 0.01
+out_stru 1
diff --git a/examples/dpgen-example/autotest/INPUT.rlx b/examples/dpgen-example/autotest/INPUT.rlx
new file mode 100644
index 0000000000..00bbe53869
--- /dev/null
+++ b/examples/dpgen-example/autotest/INPUT.rlx
@@ -0,0 +1,23 @@
+INPUT_PARAMETERS
+# Created by Atomic Simulation Enviroment
+ntype 1
+calculation cell-relax
+relax_nmax 100
+stress_thr 0.01
+force_thr_ev 0.001
+relax_method cg
+pseudo_rcut 10.0
+pseudo_mesh 1
+ecutwfc 50
+basis_type lcao
+ks_solver genelpa
+smearing_method gaussian
+smearing_sigma 0.01
+mixing_type pulay
+mixing_beta 0.7
+scf_nmax 100
+scf_thr 1e-08
+cal_force 1
+cal_stress 1
+out_stru 1
+kspacing 0.04
diff --git a/examples/dpgen-example/autotest/confs/STRU b/examples/dpgen-example/autotest/confs/STRU
new file mode 100644
index 0000000000..f1b4055d77
--- /dev/null
+++ b/examples/dpgen-example/autotest/confs/STRU
@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+Al 26.9815385 pp_orb/Al.PD04.PBE.UPF
+
+NUMERICAL_ORBITAL
+pp_orb/Al_gga_10au_100Ry_3s3p2d.orb
+
+LATTICE_CONSTANT
+1.889726125
+
+LATTICE_VECTORS
+ 4.0392185522 0.0000000000 0.0000000000
+ 0.0000000000 4.0392185522 0.0000000000
+ 0.0000000000 0.0000000000 4.0392185522
+
+ATOMIC_POSITIONS
+Direct
+
+Al
+0.0000000000
+4
+0.0000000000 0.0000000000 0.0000000000 1 1 1
+0.0000000000 0.5000000000 0.5000000000 1 1 1
+0.5000000000 0.0000000000 0.5000000000 1 1 1
+0.5000000000 0.5000000000 0.0000000000 1 1 1
+
diff --git a/examples/dpgen-example/autotest/machine.json b/examples/dpgen-example/autotest/machine.json
new file mode 100644
index 0000000000..0d9c75af15
--- /dev/null
+++ b/examples/dpgen-example/autotest/machine.json
@@ -0,0 +1,108 @@
+{
+ "api_version": "1.0",
+ "deepmd_version": "2.1.0",
+ "train" :[
+ {
+ "command": "dp",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "xxx@xxx.xxx",
+ "password": "xxx",
+ "program_id": 000,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "00*/train.log",
+ "grouped":true,
+ "job_name": "Al-train-VASP",
+ "disk_size": 100,
+ "scass_type":"c8_m32_1 * NVIDIA V100",
+ "platform": "ali",
+ "image_name":"LBG_DeePMD-kit_2.1.0_v1",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node":123473334635,
+ "local_root":"./",
+ "cpu_per_node": 4,
+ "gpu_per_node": 1,
+ "queue_name": "GPU",
+ "group_size": 1
+ }
+ }],
+ "model_devi":
+ [{
+ "command": "lmp -i input.lammps -v restart 0",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "xxx@xxx.xxx",
+ "password": "xxx",
+ "program_id": 000,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "*/model_devi.log",
+ "grouped":true,
+ "job_name": "Al-devia-ABACUS",
+ "disk_size": 200,
+ "scass_type":"c8_m32_1 * NVIDIA V100",
+ "platform": "ali",
+ "image_name":"LBG_DeePMD-kit_2.1.0_v1",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node": 28348383,
+ "local_root":"./",
+ "cpu_per_node": 4,
+ "gpu_per_node": 1,
+ "queue_name": "GPU",
+ "group_size": 100
+ }
+ }],
+ "fp":
+ [{
+ "command": "OMP_NUM_THREADS=1 mpirun -np 16 abacus",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "xxx@xxx.xxx",
+ "password": "xxx",
+ "program_id": 000,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "task*/fp.log",
+ "grouped":true,
+ "job_name": "al-DFT-test",
+ "disk_size": 100,
+ "scass_type":"c32_m128_cpu",
+ "platform": "ali",
+ "image_name":"XXXXX",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node": 712254638889,
+ "cpu_per_node": 32,
+ "gpu_per_node": 0,
+ "queue_name": "CPU",
+ "group_size": 2,
+ "local_root":"./",
+ "source_list": ["/opt/intel/oneapi/setvars.sh"]
+ }
+ }
+ ]
+}
diff --git a/examples/dpgen-example/autotest/property.json b/examples/dpgen-example/autotest/property.json
new file mode 100644
index 0000000000..c90a77619e
--- /dev/null
+++ b/examples/dpgen-example/autotest/property.json
@@ -0,0 +1,56 @@
+{
+ "structures": ["confs/"],
+ "interaction": {
+ "type": "abacus",
+ "incar": "./INPUT",
+ "potcar_prefix":"./",
+ "potcars": {"Al": "Al.PD04.PBE.UPF"},
+ "orb_files": {"Al":"Al_gga_10au_100Ry_3s3p2d.orb"}
+ },
+ "_relaxation": {
+ "cal_type": "relaxation",
+ "cal_setting":{
+ "input_prop": "./INPUT.rlx"
+ }
+ },
+ "properties": [
+ {
+ "type": "eos",
+ "vol_start": 0.85,
+ "vol_end": 1.15,
+ "vol_step": 0.01,
+ "cal_setting": {
+ "relax_pos": true,
+ "relax_shape": true,
+ "relax_vol": false,
+ "overwrite_interaction":{
+ "type": "abacus",
+ "incar": "./INPUT",
+ "potcar_prefix":"./",
+ "orb_files": {"Al":"Al_gga_10au_100Ry_3s3p2d.orb"},
+ "potcars": {"Al": "Al.PD04.PBE.UPF"} }
+ }
+ },
+ {
+ "type": "elastic",
+ "skip": false,
+ "norm_deform": 1e-2,
+ "shear_deform": 1e-2
+ },
+ {
+ "type": "vacancy",
+ "skip": false,
+ "supercell": [2, 2, 2]
+ },
+ {
+ "type": "surface",
+ "skip": true,
+ "min_slab_size": 15,
+ "min_vacuum_size":11,
+ "pert_xz": 0.01,
+ "max_miller": 3,
+ "cal_type": "static"
+ }
+ ]
+}
+
diff --git a/examples/dpgen-example/init_and_run/machine.json b/examples/dpgen-example/init_and_run/machine.json
new file mode 100644
index 0000000000..0d9c75af15
--- /dev/null
+++ b/examples/dpgen-example/init_and_run/machine.json
@@ -0,0 +1,108 @@
+{
+ "api_version": "1.0",
+ "deepmd_version": "2.1.0",
+ "train" :[
+ {
+ "command": "dp",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "xxx@xxx.xxx",
+ "password": "xxx",
+ "program_id": 000,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "00*/train.log",
+ "grouped":true,
+ "job_name": "Al-train-VASP",
+ "disk_size": 100,
+ "scass_type":"c8_m32_1 * NVIDIA V100",
+ "platform": "ali",
+ "image_name":"LBG_DeePMD-kit_2.1.0_v1",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node":123473334635,
+ "local_root":"./",
+ "cpu_per_node": 4,
+ "gpu_per_node": 1,
+ "queue_name": "GPU",
+ "group_size": 1
+ }
+ }],
+ "model_devi":
+ [{
+ "command": "lmp -i input.lammps -v restart 0",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "xxx@xxx.xxx",
+ "password": "xxx",
+ "program_id": 000,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "*/model_devi.log",
+ "grouped":true,
+ "job_name": "Al-devia-ABACUS",
+ "disk_size": 200,
+ "scass_type":"c8_m32_1 * NVIDIA V100",
+ "platform": "ali",
+ "image_name":"LBG_DeePMD-kit_2.1.0_v1",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node": 28348383,
+ "local_root":"./",
+ "cpu_per_node": 4,
+ "gpu_per_node": 1,
+ "queue_name": "GPU",
+ "group_size": 100
+ }
+ }],
+ "fp":
+ [{
+ "command": "OMP_NUM_THREADS=1 mpirun -np 16 abacus",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "xxx@xxx.xxx",
+ "password": "xxx",
+ "program_id": 000,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "task*/fp.log",
+ "grouped":true,
+ "job_name": "al-DFT-test",
+ "disk_size": 100,
+ "scass_type":"c32_m128_cpu",
+ "platform": "ali",
+ "image_name":"XXXXX",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node": 712254638889,
+ "cpu_per_node": 32,
+ "gpu_per_node": 0,
+ "queue_name": "CPU",
+ "group_size": 2,
+ "local_root":"./",
+ "source_list": ["/opt/intel/oneapi/setvars.sh"]
+ }
+ }
+ ]
+}
diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
index eab3ebda66..c573b98311 100644
--- a/source/CMakeLists.txt
+++ b/source/CMakeLists.txt
@@ -15,7 +15,7 @@ add_subdirectory(module_xc)
add_subdirectory(module_esolver)
add_subdirectory(module_gint)
add_subdirectory(src_io)
-add_subdirectory(src_ions)
+add_subdirectory(module_relaxation)
add_subdirectory(src_lcao)
add_subdirectory(src_parallel)
add_subdirectory(src_pdiag)
@@ -26,9 +26,8 @@ add_library(
driver
OBJECT
driver.cpp
+ driver_run.cpp
input.cpp
input_conv.cpp
input_update.cpp
- run_lcao.cpp
- run_pw.cpp
)
diff --git a/source/Makefile b/source/Makefile
index 2872780da9..5043526890 100644
--- a/source/Makefile
+++ b/source/Makefile
@@ -27,7 +27,7 @@ VPATH=./src_global\
:./module_gint\
:./src_pw\
:./src_lcao\
-:./src_ions\
+:./module_relaxation\
:./src_io\
:./src_parallel\
:./src_pdiag\
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
index e20bdad230..36799e6333 100644
--- a/source/Makefile.Objects
+++ b/source/Makefile.Objects
@@ -16,8 +16,7 @@ OBJS_MAIN=driver.o\
input.o \
write_input.o\
input_conv.o\
-run_pw.o\
-run_lcao.o\
+driver_run.o
OBJS_PW=xc_3.o \
vdwd2.o\
@@ -138,8 +137,6 @@ ORB_gen_tables.o\
local_orbital_wfc.o\
local_orbital_charge.o\
ELEC_evolve.o\
-LOOP_cell.o\
-LOOP_ions.o\
run_md_lcao.o\
DM_gamma.o\
DM_k.o\
@@ -245,6 +242,7 @@ OBJS_SURCHEM=H_correction_pw.o\
corrected_energy.o\
minimize_cg.o\
efield.o\
+ sol_force.o\
OBJS_XC=xc_funct_corr_gga.o \
xc_funct_corr_lda.o \
@@ -339,9 +337,9 @@ write_dm.o\
write_wfc_realspace.o\
magnetism.o\
optical.o\
-Cell_PW.o\
run_md_pw.o\
-ions.o \
+ions.o\
+relaxation.o\
ions_move_methods.o\
ions_move_bfgs.o\
ions_move_cg.o\
diff --git a/source/driver.cpp b/source/driver.cpp
index dd75a7014b..5af699ad23 100644
--- a/source/driver.cpp
+++ b/source/driver.cpp
@@ -2,10 +2,8 @@
#include "input.h"
#include "input_conv.h"
-#include "run_pw.h"
#include "src_pw/global.h"
#ifdef __LCAO
-#include "run_lcao.h"
#include "src_lcao/global_fp.h"
#endif
#include "module_base/memory.h"
@@ -41,7 +39,6 @@ void Driver::init()
Print_Info::print_time(time_start, time_finish);
// (4) close all of the running logs
-
INPUT.close_log();
return;
@@ -93,34 +90,11 @@ void Driver::atomic_world(void)
// lcao_in_pw: LCAO expaned by plane wave basis set
// lcao: linear combination of atomic orbitals
//--------------------------------------------------
- string use_ensol;
- ModuleESolver::ESolver *p_esolver = nullptr;
- if (GlobalV::BASIS_TYPE == "pw" || GlobalV::BASIS_TYPE == "lcao_in_pw")
- {
- if (GlobalV::CALCULATION.substr(0, 3) == "sto")
- use_ensol = "sdft_pw";
- else
- use_ensol = "ksdft_pw";
- // We set it temporarily
- // Finally, we have ksdft_pw, ksdft_lcao, sdft_pw, ofdft, lj, eam, etc.
- ModuleESolver::init_esolver(p_esolver, use_ensol);
- Run_pw::plane_wave_line(p_esolver);
- ModuleESolver::clean_esolver(p_esolver);
- }
-#ifdef __LCAO
- else if (GlobalV::BASIS_TYPE == "lcao")
- {
- use_ensol = "ksdft_lcao";
- if (INPUT.tddft == 1)
- use_ensol = "ksdft_lcao_tddft";
- ModuleESolver::init_esolver(p_esolver, use_ensol);
- Run_lcao::lcao_line(p_esolver);
- ModuleESolver::clean_esolver(p_esolver);
- }
-#endif
- ModuleBase::timer::finish(GlobalV::ofs_running);
+ // where the actual stuff is done
+ this->driver_run();
+ ModuleBase::timer::finish(GlobalV::ofs_running);
ModuleBase::Memory::print_all(GlobalV::ofs_running);
return;
diff --git a/source/driver.h b/source/driver.h
index d3e7625972..c49996d83e 100644
--- a/source/driver.h
+++ b/source/driver.h
@@ -18,6 +18,8 @@ class Driver
// do stuff, have fun!
void atomic_world();
+ // interface to the actual calculations
+ void driver_run();
};
diff --git a/source/driver_run.cpp b/source/driver_run.cpp
new file mode 100644
index 0000000000..0ccd49941d
--- /dev/null
+++ b/source/driver_run.cpp
@@ -0,0 +1,75 @@
+#include "driver.h"
+#include "src_pw/global.h"
+#include "input.h"
+#include "src_io/winput.h"
+#include "module_neighbor/sltk_atom_arrange.h"
+#include "src_io/print_info.h"
+#include "src_lcao/run_md_lcao.h"
+#include "src_pw/run_md_pw.h"
+
+// This is the driver function which defines the workflow of ABACUS calculations
+// It relies on the class Esolver, which is a class that organizes workflows of single point calculations.
+// For calculations involving change of configuration (lattice parameter & ionic motion),
+// this driver calls Esolver::Run and the configuration-changing subroutine
+// in a alternating manner.
+// Information is passed between the two subroutines by class UnitCell_Pseudo
+// Esolver::Run takes in a configuration and provides force and stress,
+// the configuration-changing subroutine takes force and stress and updates the configuration
+void Driver::driver_run()
+{
+ ModuleBase::TITLE("Driver", "driver_line");
+ ModuleBase::timer::tick("Driver", "driver_line");
+
+ // 1. Initialzie type of Esolver
+ ModuleESolver::ESolver *p_esolver = nullptr;
+ ModuleESolver::init_esolver(p_esolver);
+
+ // 2. Setup cell and atom information
+#ifdef __LCAO
+ GlobalC::ucell.setup_cell(GlobalC::ORB, GlobalV::global_pseudo_dir, GlobalV::stru_file, GlobalV::ofs_running);
+#else
+ if(GlobalV::BASIS_TYPE == "lcao_in_pw" || GlobalV::BASIS_TYPE == "lcao")
+ {
+ ModuleBase::WARNING_QUIT("driver","to use LCAO basis, compile with __LCAO");
+ }
+ GlobalC::ucell.setup_cell(GlobalV::global_pseudo_dir, GlobalV::stru_file, GlobalV::ofs_running);
+#endif
+
+ // 3. For these two types of calculations
+ // nothing else need to be initialized
+ if(GlobalV::CALCULATION == "test_neighbour" || GlobalV::CALCULATION == "test_memory")
+ {
+ p_esolver->Run(0, GlobalC::ucell);
+ ModuleBase::QUIT();
+ }
+
+ // 4. Initialize Esolver
+ p_esolver->Init(INPUT, GlobalC::ucell);
+
+ //------------------------------------------------------------
+ // This part onward needs to be refactored.
+ //---------------------------MD/Relax------------------
+ if(GlobalV::CALCULATION == "md" && GlobalV::BASIS_TYPE=="lcao")
+ {
+ Run_MD_LCAO run_md_lcao;
+ run_md_lcao.opt_ions(p_esolver);
+ }
+ else if(GlobalV::CALCULATION == "md" || GlobalV::CALCULATION == "sto-md")
+ {
+ Run_MD_PW run_md_pw;
+ run_md_pw.md_ions_pw(p_esolver);
+ }
+ else // scf; cell relaxation; nscf; etc
+ {
+ Ions ions;
+ ions.opt_ions(p_esolver);
+ }
+ //---------------------------MD/Relax------------------
+
+ // 6. clean up esolver
+ p_esolver->postprocess();
+ ModuleESolver::clean_esolver(p_esolver);
+
+ ModuleBase::timer::tick("Driver", "driver_line");
+ return;
+}
diff --git a/source/input.cpp b/source/input.cpp
index 6661d6e14d..d2963224f0 100644
--- a/source/input.cpp
+++ b/source/input.cpp
@@ -144,7 +144,8 @@ void Input::Default(void)
bndpar = 1;
kpar = 1;
initsto_freq = 1000;
- method_sto = 1;
+ method_sto = 2;
+ npart_sto = 1;
cal_cond = false;
dos_nche = 100;
cond_nche = 20;
@@ -407,6 +408,7 @@ void Input::Default(void)
// test only
//==========================================================
test_just_neighbor = false;
+ test_skip_ewald = false;
//==========================================================
// DFT+U Xin Qu added on 2020-10-29
@@ -595,6 +597,10 @@ bool Input::Read(const std::string &fn)
{
read_value(ifs, method_sto);
}
+ else if (strcmp("npart_sto", word) == 0)
+ {
+ read_value(ifs, npart_sto);
+ }
else if (strcmp("cal_cond", word) == 0)
{
read_value(ifs, cal_cond);
@@ -1505,6 +1511,10 @@ bool Input::Read(const std::string &fn)
{
read_value(ifs, test_just_neighbor);
}
+ else if (strcmp("test_skip_ewald", word) == 0)
+ {
+ read_value(ifs, test_skip_ewald);
+ }
//--------------
//----------------------------------------------------------------------------------
// Xin Qu added on 2020-10-29 for DFT+U
@@ -1940,6 +1950,10 @@ void Input::Default_2(void) // jiyy add 2019-08-04
}
if(calculation.substr(0,3) != "sto") bndpar = 1;
if(bndpar > GlobalV::NPROC) bndpar = GlobalV::NPROC;
+ if(method_sto != 1 && method_sto != 2)
+ {
+ method_sto = 2;
+ }
}
#ifdef __MPI
void Input::Bcast()
@@ -1974,6 +1988,7 @@ void Input::Bcast()
Parallel_Common::bcast_double(emin_sto);
Parallel_Common::bcast_int(initsto_freq);
Parallel_Common::bcast_int(method_sto);
+ Parallel_Common::bcast_int(npart_sto);
Parallel_Common::bcast_bool(cal_cond);
Parallel_Common::bcast_int(cond_nche);
Parallel_Common::bcast_double(cond_dw);
@@ -2203,6 +2218,7 @@ void Input::Bcast()
Parallel_Common::bcast_int(td_vextout);
Parallel_Common::bcast_int(td_dipoleout);
Parallel_Common::bcast_bool(test_just_neighbor);
+ Parallel_Common::bcast_bool(test_skip_ewald);
Parallel_Common::bcast_int(GlobalV::ocp);
Parallel_Common::bcast_string(GlobalV::ocp_set);
Parallel_Common::bcast_int(out_mul); // qifeng add 2019/9/10
@@ -2498,10 +2514,22 @@ void Input::Check(void)
if (!this->relax_nmax)
this->relax_nmax = 50;
}
- else if (calculation == "test")
+ else if (calculation == "test_memory")
+ {
+ this->relax_nmax = 1;
+ }
+ else if(calculation == "test_neighbour")
{
this->relax_nmax = 1;
}
+ else if(calculation == "gen_jle")
+ {
+ this->relax_nmax = 1;
+ if(basis_type != "pw")
+ {
+ ModuleBase::WARNING_QUIT("Input","to generate descriptors, please use pw basis");
+ }
+ }
else
{
ModuleBase::WARNING_QUIT("Input", "check 'calculation' !");
diff --git a/source/input.h b/source/input.h
index 82cf9a8d6b..b4b99fcbf4 100644
--- a/source/input.h
+++ b/source/input.h
@@ -72,6 +72,7 @@ class Input
int bndpar; //parallel for stochastic/deterministic bands
int initsto_freq; //frequency to init stochastic orbitals when running md
int method_sto; //different methods for sdft, 1: slow, less memory 2: fast, more memory
+ int npart_sto; //for method_sto = 2, reduce memory
bool cal_cond; //calculate electronic conductivities
int cond_nche; //orders of Chebyshev expansions for conductivities
double cond_dw; //d\omega for conductivities
@@ -421,7 +422,8 @@ class Input
//==========================================================
// variables for test only
//==========================================================
- bool test_just_neighbor;
+ bool test_just_neighbor = false;
+ bool test_skip_ewald = false;
private:
//==========================================================
diff --git a/source/input_conv.cpp b/source/input_conv.cpp
index 6c5210e84a..1ff0f0a621 100644
--- a/source/input_conv.cpp
+++ b/source/input_conv.cpp
@@ -12,7 +12,7 @@
#include "src_io/epsilon0_pwscf.h"
#include "src_io/epsilon0_vasp.h"
#include "src_io/optical.h"
-#include "src_ions/ions_move_basic.h"
+#include "module_relaxation/ions_move_basic.h"
#include "src_pw/global.h"
#include "src_pw/occupy.h"
#ifdef __EXX
@@ -89,6 +89,12 @@ void Input_Conv::Convert(void)
Force_Stress_LCAO::force_invalid_threshold_ev = INPUT.force_thr_ev2;
#endif
+ if((INPUT.calculation=="relax" || INPUT.calculation=="cell-relax") && INPUT.chg_extrap!="atomic")
+ {
+ std::cout << " For relaxation, charge extrapolation is set to atomic." << std::endl;
+ INPUT.chg_extrap="atomic";
+ }
+
BFGS_Basic::relax_bfgs_w1 = INPUT.relax_bfgs_w1;
BFGS_Basic::relax_bfgs_w2 = INPUT.relax_bfgs_w2;
@@ -135,6 +141,7 @@ void Input_Conv::Convert(void)
GlobalV::VION_IN_H = INPUT.vion_in_h;
GlobalV::TEST_FORCE = INPUT.test_force;
GlobalV::TEST_STRESS = INPUT.test_stress;
+ GlobalV::test_skip_ewald = INPUT.test_skip_ewald;
//----------------------------------------------------------
// iteration (1/3)
@@ -453,6 +460,10 @@ void Input_Conv::Convert(void)
{
elecstate::ElecStateLCAO::need_psi_grid = false;
}
+ if(INPUT.calculation == "test_neighbour" && GlobalV::NPROC>1)
+ {
+ ModuleBase::WARNING_QUIT("Input_conv", "test_neighbour must be done with 1 processor");
+ }
#endif
GlobalC::en.dos_emin_ev = INPUT.dos_emin_ev;
diff --git a/source/input_update.cpp b/source/input_update.cpp
index ebfae1fd67..077569b00f 100644
--- a/source/input_update.cpp
+++ b/source/input_update.cpp
@@ -7,7 +7,7 @@
#include "module_base/global_function.h"
#include "module_base/global_variable.h"
#include "input.h"
-#include "src_ions/ions_move_basic.h"
+#include "module_relaxation/ions_move_basic.h"
#include "src_io/optical.h"
#ifdef __LCAO
#include "src_lcao/FORCE_STRESS.h"
diff --git a/source/module_base/CMakeLists.txt b/source/module_base/CMakeLists.txt
index e3c4a40121..1019e68acd 100644
--- a/source/module_base/CMakeLists.txt
+++ b/source/module_base/CMakeLists.txt
@@ -7,6 +7,7 @@ add_library(
export.cpp
integral.cpp
inverse_matrix.cpp
+ gather_math_lib_info.cpp
global_file.cpp
global_function.cpp
global_function_ddotreal.cpp
@@ -16,7 +17,7 @@ add_library(
math_polyint.cpp
math_sphbes.cpp
math_ylmreal.cpp
- math_bspline.cpp
+ math_bspline.cpp
math_chebyshev.cpp
mathzone.cpp
mathzone_add1.cpp
diff --git a/source/module_base/blas_connector.h b/source/module_base/blas_connector.h
index ab5bac84be..6b246d446e 100644
--- a/source/module_base/blas_connector.h
+++ b/source/module_base/blas_connector.h
@@ -18,13 +18,13 @@ extern "C"
void daxpy_(const int *N, const double *alpha, const double *X, const int *incX, double *Y, const int *incY);
void caxpy_(const int *N, const std::complex *alpha, const std::complex *X, const int *incX, std::complex *Y, const int *incY);
void zaxpy_(const int *N, const std::complex *alpha, const std::complex *X, const int *incX, std::complex *Y, const int *incY);
-
+
void dcopy_(long const *n, const double *a, int const *incx, double *b, int const *incy);
- void zcopy_(long const *n, const std::complex *a, int const *incx, std::complex *b, int const *incy);
+ void zcopy_(long const *n, const std::complex *a, int const *incx, std::complex *b, int const *incy);
//reason for passing results as argument instead of returning it:
//see https://www.numbercrunch.de/blog/2014/07/lost-in-translation/
- void zdotc_(std::complex *result, const int *n, const std::complex *zx,
+ void zdotc_(std::complex *result, const int *n, const std::complex *zx,
const int *incx, const std::complex *zy, const int *incy);
// Peize Lin add ?dot 2017-10-27, to compute d=x*y
float sdot_(const int *N, const float *X, const int *incX, const float *Y, const int *incY);
@@ -44,29 +44,29 @@ extern "C"
const std::complex *a, const int *lda, const std::complex *x, const int *incx,
const std::complex *beta, std::complex *y, const int *incy);
- void dsymv_(const char *uplo, const int *n,
- const double *alpha, const double *a, const int *lda,
- const double *x, const int *incx,
- const double *beta, double *y, const int *incy);
+ void dsymv_(const char *uplo, const int *n,
+ const double *alpha, const double *a, const int *lda,
+ const double *x, const int *incx,
+ const double *beta, double *y, const int *incy);
// A := alpha x * y.T + A
void dger_(int *m, int *n, double *alpha, double *x, int *incx, double *y, int *incy, double *a, int *lda);
void zgerc_(int *m, int *n, std::complex *alpha,std::complex *x, int *incx, std::complex *y, int *incy,std::complex *a, int *lda);
// level 3: matrix-matrix operations, O(n^2) data and O(n^3) work.
-
+
// Peize Lin add ?gemm 2017-10-27, to compute C = a * A.? * B.? + b * C
// A is general
void sgemm_(const char *transa, const char *transb, const int *m, const int *n, const int *k,
- const float *alpha, const float *a, const int *lda, const float *b, const int *ldb,
+ const float *alpha, const float *a, const int *lda, const float *b, const int *ldb,
const float *beta, float *c, const int *ldc);
void dgemm_(const char *transa, const char *transb, const int *m, const int *n, const int *k,
- const double *alpha, const double *a, const int *lda, const double *b, const int *ldb,
+ const double *alpha, const double *a, const int *lda, const double *b, const int *ldb,
const double *beta, double *c, const int *ldc);
void zgemm_(const char *transa, const char *transb, const int *m, const int *n, const int *k,
- const std::complex *alpha, const std::complex *a, const int *lda, const std::complex *b, const int *ldb,
+ const std::complex *alpha, const std::complex *a, const int *lda, const std::complex *b, const int *ldb,
const std::complex *beta, std::complex *c, const int *ldc);
-
+
//a is symmetric
void dsymm_(const char *side, const char *uplo, const int *m, const int *n,
const double *alpha, const double *a, const int *lda, const double *b, const int *ldb,
@@ -92,50 +92,50 @@ class BlasConnector
// Peize Lin add 2016-08-04
// y=a*x+y
- static inline
+ static inline
void axpy( const int n, const float alpha, const float *X, const int incX, float *Y, const int incY)
{
saxpy_(&n, &alpha, X, &incX, Y, &incY);
- }
- static inline
+ }
+ static inline
void axpy( const int n, const double alpha, const double *X, const int incX, double *Y, const int incY)
{
daxpy_(&n, &alpha, X, &incX, Y, &incY);
- }
- static inline
+ }
+ static inline
void axpy( const int n, const std::complex alpha, const std::complex *X, const int incX, std::complex *Y, const int incY)
{
caxpy_(&n, &alpha, X, &incX, Y, &incY);
- }
- static inline
+ }
+ static inline
void axpy( const int n, const std::complex alpha, const std::complex *X, const int incX, std::complex *Y, const int incY)
{
zaxpy_(&n, &alpha, X, &incX, Y, &incY);
- }
-
+ }
+
// Peize Lin add 2016-08-04
// x=a*x
- static inline
+ static inline
void scal( const int n, const float alpha, float *X, const int incX)
{
sscal_(&n, &alpha, X, &incX);
- }
- static inline
+ }
+ static inline
void scal( const int n, const double alpha, double *X, const int incX)
{
dscal_(&n, &alpha, X, &incX);
- }
- static inline
+ }
+ static inline
void scal( const int n, const std::complex alpha, std::complex *X, const int incX)
{
cscal_(&n, &alpha, X, &incX);
- }
- static inline
+ }
+ static inline
void scal( const int n, const std::complex alpha, std::complex *X, const int incX)
{
zscal_(&n, &alpha, X, &incX);
- }
-
+ }
+
// Peize Lin add 2017-10-27
// d=x*y
static inline
@@ -150,32 +150,32 @@ class BlasConnector
}
// Peize Lin add 2017-10-27, fix bug trans 2019-01-17
- // C = a * A.? * B.? + b * C
+ // C = a * A.? * B.? + b * C
static inline
void gemm(const char transa, const char transb, const int m, const int n, const int k,
- const float alpha, const float *a, const int lda, const float *b, const int ldb,
+ const float alpha, const float *a, const int lda, const float *b, const int ldb,
const float beta, float *c, const int ldc)
{
sgemm_(&transb, &transa, &n, &m, &k,
- &alpha, b, &ldb, a, &lda,
+ &alpha, b, &ldb, a, &lda,
&beta, c, &ldc);
}
static inline
void gemm(const char transa, const char transb, const int m, const int n, const int k,
- const double alpha, const double *a, const int lda, const double *b, const int ldb,
+ const double alpha, const double *a, const int lda, const double *b, const int ldb,
const double beta, double *c, const int ldc)
{
dgemm_(&transb, &transa, &n, &m, &k,
- &alpha, b, &ldb, a, &lda,
+ &alpha, b, &ldb, a, &lda,
&beta, c, &ldc);
}
static inline
void gemm(const char transa, const char transb, const int m, const int n, const int k,
- const std::complex alpha, const std::complex *a, const int lda, const std::complex *b, const int ldb,
+ const std::complex alpha, const std::complex *a, const int lda, const std::complex *b, const int ldb,
const std::complex beta, std::complex *c, const int ldc)
{
zgemm_(&transb, &transa, &n, &m, &k,
- &alpha, b, &ldb, a, &lda,
+ &alpha, b, &ldb, a, &lda,
&beta, c, &ldc);
}
@@ -197,7 +197,7 @@ class BlasConnector
return dznrm2_( &n, X, &incX );
}
- // copies a into b
+ // copies a into b
static inline
void copy(const long n, const double *a, const int incx, double *b, const int incy)
{
@@ -207,8 +207,52 @@ class BlasConnector
void copy(const long n, const std::complex *a, const int incx, std::complex *b, const int incy)
{
zcopy_(&n, a, &incx, b, &incy);
- }
-
+ }
};
-#endif
+// If GATHER_INFO is defined, the original function is replaced with a "i" suffix,
+// preventing changes on the original code.
+// The real function call is at gather_math_lib_info.cpp
+#ifdef GATHER_INFO
+
+#define zgemm_ zgemm_i
+void zgemm_i(const char *transa,
+ const char *transb,
+ const int *m,
+ const int *n,
+ const int *k,
+ const std::complex *alpha,
+ const std::complex *a,
+ const int *lda,
+ const std::complex *b,
+ const int *ldb,
+ const std::complex *beta,
+ std::complex *c,
+ const int *ldc);
+
+#define zaxpy_ zaxpy_i
+void zaxpy_i(const int *N,
+ const std::complex *alpha,
+ const std::complex *X,
+ const int *incX,
+ std::complex *Y,
+ const int *incY);
+
+/*
+#define zgemv_ zgemv_i
+
+void zgemv_i(const char *trans,
+ const int *m,
+ const int *n,
+ const std::complex *alpha,
+ const std::complex *a,
+ const int *lda,
+ const std::complex *x,
+ const int *incx,
+ const std::complex *beta,
+ std::complex *y,
+ const int *incy);
+*/
+
+#endif // GATHER_INFO
+#endif // BLAS_CONNECTOR_H
diff --git a/source/module_base/gather_math_lib_info.cpp b/source/module_base/gather_math_lib_info.cpp
new file mode 100644
index 0000000000..b340e992e9
--- /dev/null
+++ b/source/module_base/gather_math_lib_info.cpp
@@ -0,0 +1,78 @@
+// This file defines the math lib wrapper for output information before executing computations.
+
+/*
+When INFO is defined in cmake configure, a macro of GATHER_INFO will be defined.
+This macro will be used to output information before executing computations.
+Results will output to OUT/math_info.log, see ModuleBase::Global_File::make_dir_out .
+*/
+
+#include
+#undef GATHER_INFO
+#include "module_base/blas_connector.h"
+#include "module_base/lapack_connector.h"
+
+#include
+
+void zgemm_i(const char *transa,
+ const char *transb,
+ const int *m,
+ const int *n,
+ const int *k,
+ const std::complex *alpha,
+ const std::complex *a,
+ const int *lda,
+ const std::complex *b,
+ const int *ldb,
+ const std::complex *beta,
+ std::complex *c,
+ const int *ldc)
+{
+ GlobalV::ofs_info << std::defaultfloat << "zgemm " << *transa << " " << *transb << " " << *m << " " << *n << " "
+ << *k << " " << *alpha << " " << *lda << " " << *ldb << " " << *beta << " " << *ldc << std::endl;
+ zgemm_(transa, transb, m, n, k, alpha, a, lda, b, ldb, beta, c, ldc);
+}
+
+void zaxpy_i(const int *N,
+ const std::complex *alpha,
+ const std::complex *X,
+ const int *incX,
+ std::complex *Y,
+ const int *incY)
+{
+ // std::cout << "zaxpy " << *N << std::endl;
+ // alpha is a coefficient
+ // incX, incY is always 1
+ zaxpy_(N, alpha, X, incX, Y, incY);
+}
+
+void zhegvx_i(const int *itype,
+ const char *jobz,
+ const char *range,
+ const char *uplo,
+ const int *n,
+ std::complex *a,
+ const int *lda,
+ std::complex *b,
+ const int *ldb,
+ const double *vl,
+ const double *vu,
+ const int *il,
+ const int *iu,
+ const double *abstol,
+ const int *m,
+ double *w,
+ std::complex *z,
+ const int *ldz,
+ std::complex *work,
+ const int *lwork,
+ double *rwork,
+ int *iwork,
+ int *ifail,
+ int *info)
+{
+ GlobalV::ofs_info << std::defaultfloat << "zhegvx " << *itype << " " << *jobz << " " << *range << " " << *uplo
+ << " " << *n << " " << *lda << " " << *ldb << " " << *vl << " " << *vu << " " << *il << " " << *iu
+ << " " << *abstol << " " << *m << " " << *lwork << " " << *info << std::endl;
+ zhegvx_(itype, jobz, range, uplo, n, a, lda, b, ldb, vl, vu, il, iu, abstol, m, w, z, ldz, work, lwork, rwork,
+ iwork, ifail, info);
+}
diff --git a/source/module_base/global_file.cpp b/source/module_base/global_file.cpp
index eaa64c603f..13de3e7193 100644
--- a/source/module_base/global_file.cpp
+++ b/source/module_base/global_file.cpp
@@ -64,7 +64,7 @@ void ModuleBase::Global_File::make_dir_out(
}
else
{
- std::cout << " PROC " << rank << " CAN NOT MAKE THE DIR !!! " << std::endl;
+ std::cout << " PROC " << rank << " CAN NOT MAKE THE DIR !!! " << std::endl;
make_dir = 0;
}
}
@@ -79,7 +79,7 @@ void ModuleBase::Global_File::make_dir_out(
if(make_dir==0)
{
std::cout << " CAN NOT MAKE THE OUT DIR......." << std::endl;
- ModuleBase::QUIT();
+ ModuleBase::QUIT();
}
MPI_Barrier(MPI_COMM_WORLD);
#endif
@@ -101,7 +101,7 @@ void ModuleBase::Global_File::make_dir_out(
}
else
{
- std::cout << " PROC " << rank << " CAN NOT MAKE THE STRU DIR !!! " << std::endl;
+ std::cout << " PROC " << rank << " CAN NOT MAKE THE STRU DIR !!! " << std::endl;
make_dir_stru = 0;
}
}
@@ -116,7 +116,7 @@ void ModuleBase::Global_File::make_dir_out(
if(make_dir_stru==0)
{
std::cout << " CAN NOT MAKE THE STRU DIR......." << std::endl;
- ModuleBase::QUIT();
+ ModuleBase::QUIT();
}
MPI_Barrier(MPI_COMM_WORLD);
#endif
@@ -141,8 +141,13 @@ void ModuleBase::Global_File::make_dir_out(
if(rank==0)
{
- open_log(GlobalV::ofs_warning, "warning", calculation, restart);
+ open_log(GlobalV::ofs_warning, "warning", calculation, restart);
}
+
+#ifdef GATHER_INFO
+ open_log(GlobalV::ofs_info, "math_info_" + std::to_string(rank), calculation, restart);
+#endif
+
return;
}
@@ -220,8 +225,12 @@ void ModuleBase::Global_File::close_all_log(const int rank, const bool out_alllo
if (rank==0)
{
- close_log(GlobalV::ofs_warning,"warning.log");
+ close_log(GlobalV::ofs_warning, "warning.log");
}
+
+#ifdef GATHER_INFO
+ close_log(GlobalV::ofs_info, "math_info");
+#endif
return;
}
}
diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp
index fb14aca2be..d97f652d0d 100644
--- a/source/module_base/global_variable.cpp
+++ b/source/module_base/global_variable.cpp
@@ -129,7 +129,7 @@ std::string global_wannier_card;
std::string global_pseudo_dir = "";
std::string global_orbital_dir = ""; // liuyu add 2021-08-14
-std::string global_pseudo_type = "auto";
+std::string global_pseudo_type = "auto";
std::string global_epm_pseudo_card;
std::string global_out_dir;
std::string global_readin_dir; // zhengdy modified
@@ -137,6 +137,7 @@ std::string global_stru_dir;
std::ofstream ofs_running;
std::ofstream ofs_warning;
+std::ofstream ofs_info; // output math lib info
//----------------------------------------------------------
// EXPLAIN : test level for each class
@@ -156,6 +157,8 @@ int test_wf = 0;
int test_charge = 0;
int test_potential = 0;
int test_energy = 0;
+// for test purpose, skip ewald calculation
+bool test_skip_ewald = false;
//----------------------------------------------------------
// src_lcao
//----------------------------------------------------------
diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
index aa97a4612e..25b4bc079f 100644
--- a/source/module_base/global_variable.h
+++ b/source/module_base/global_variable.h
@@ -160,6 +160,7 @@ extern std::string global_stru_dir; // liuyu add 2022-05-24 for MD STRU
extern std::ofstream ofs_running;
extern std::ofstream ofs_warning;
+extern std::ofstream ofs_info;
//==========================================================
// EXPLAIN : test level for each class
@@ -179,6 +180,7 @@ extern int test_wf;
extern int test_charge;
extern int test_potential;
extern int test_energy;
+extern bool test_skip_ewald;
//==========================================================
// src_onscaling
//==========================================================
diff --git a/source/module_base/lapack_connector.h b/source/module_base/lapack_connector.h
index b812f1d508..96a7a78245 100644
--- a/source/module_base/lapack_connector.h
+++ b/source/module_base/lapack_connector.h
@@ -42,7 +42,7 @@ extern "C"
void dsygvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
const int* n, double* A, const int* lda, double* B, const int* ldb,
const double* vl, const double* vu, const int* il, const int* iu,
- const double* abstol, int* m, double* w, double* Z, const int* ldz,
+ const double* abstol, int* m, double* w, double* Z, const int* ldz,
double* work, int* lwork, int*iwork, int* ifail, int* info);
// solve the eigenproblem Ax=ex, where A is Symmetric and real double
void dsyev_(const char* jobz,const char* uplo,const int* n,double *a,
@@ -70,8 +70,8 @@ extern "C"
// if trans=='N': C = alpha * A * A.H + beta * C
// if trans=='C': C = alpha * A.H * A + beta * C
- void zherk_(const char *uplo, const char *trans, const int *n, const int *k,
- const double *alpha, const std::complex *A, const int *lda,
+ void zherk_(const char *uplo, const char *trans, const int *n, const int *k,
+ const double *alpha, const std::complex *A, const int *lda,
const double *beta, std::complex *C, const int *ldc);
// computes all eigenvalues of a symmetric tridiagonal matrix
@@ -110,6 +110,34 @@ extern "C"
}
+#ifdef GATHER_INFO
+#define zhegvx_ zhegvx_i
+void zhegvx_i(const int* itype,
+ const char* jobz,
+ const char* range,
+ const char* uplo,
+ const int* n,
+ std::complex* a,
+ const int* lda,
+ std::complex* b,
+ const int* ldb,
+ const double* vl,
+ const double* vu,
+ const int* il,
+ const int* iu,
+ const double* abstol,
+ const int* m,
+ double* w,
+ std::complex* z,
+ const int* ldz,
+ std::complex* work,
+ const int* lwork,
+ double* rwork,
+ int* iwork,
+ int* ifail,
+ int* info);
+#endif // GATHER_INFO
+
// Class LapackConnector provide the connector to fortran lapack routine.
// The entire function in this class are static and inline function.
// Usage example: LapackConnector::functionname(parameter list).
@@ -143,8 +171,8 @@ class LapackConnector
}
}
}
-
- // Peize Lin add 2015-12-27
+
+ // Peize Lin add 2015-12-27
static inline
char change_uplo(const char &uplo)
{
@@ -153,9 +181,9 @@ class LapackConnector
case 'U': return 'L';
case 'L': return 'U';
default: throw std::invalid_argument("uplo must be 'U' or 'L'");
- }
+ }
}
-
+
// Peize Lin add 2019-04-14
static inline
char change_trans_NC(const char &trans)
@@ -167,7 +195,7 @@ class LapackConnector
default: throw std::invalid_argument("trans must be 'N' or 'C'");
}
}
-
+
public:
static inline
@@ -224,7 +252,7 @@ class LapackConnector
delete[] bux;
delete[] zux;
- }
+ }
// calculate the eigenvalues and eigenfunctions of a real symmetric matrix.
static inline
@@ -252,7 +280,7 @@ class LapackConnector
b(j,i)=bux[i*lda+j];
}
}
-
+
// free the memory.
delete[] aux;
delete[] bux;
@@ -264,16 +292,16 @@ class LapackConnector
{
assert(a.nr==a.nc);
const char uplo_changed = change_uplo(uplo);
-
+
double work_tmp;
constexpr int minus_one = -1;
dsyev_(&jobz, &uplo_changed, &a.nr, a.c, &a.nr, w, &work_tmp, &minus_one, &info); // get best lwork
-
+
const int lwork = work_tmp;
std::vector work(std::max(1,lwork));
- dsyev_(&jobz, &uplo_changed, &a.nr, a.c, &a.nr, w, ModuleBase::GlobalFunc::VECTOR_TO_PTR(work), &lwork, &info);
+ dsyev_(&jobz, &uplo_changed, &a.nr, a.c, &a.nr, w, ModuleBase::GlobalFunc::VECTOR_TO_PTR(work), &lwork, &info);
}
-
+
// wrap function of fortran lapack routine zheev.
static inline
void zheev( const char jobz,
@@ -349,14 +377,13 @@ class LapackConnector
// if trans=='N': C = a * A * A.H + b * C
// if trans=='C': C = a * A.H * A + b * C
static inline
- void zherk(const char uplo, const char trans, const int n, const int k,
- const double alpha, const std::complex *A, const int lda,
+ void zherk(const char uplo, const char trans, const int n, const int k,
+ const double alpha, const std::complex *A, const int lda,
const double beta, std::complex *C, const int ldc)
{
const char uplo_changed = change_uplo(uplo);
const char trans_changed = change_trans_NC(trans);
zherk_(&uplo_changed, &trans_changed, &n, &k, &alpha, A, &lda, &beta, C, &ldc);
}
-
};
#endif // LAPACKCONNECTOR_HPP
diff --git a/source/module_base/math_chebyshev_def.h b/source/module_base/math_chebyshev_def.h
index 4df7d783eb..fd01a10f71 100644
--- a/source/module_base/math_chebyshev_def.h
+++ b/source/module_base/math_chebyshev_def.h
@@ -349,15 +349,19 @@ void Chebyshev::calpolyvec_complex(T *ptr,
{
assert(N>=0 && LDA >= N);
- int ndmxt;
- if(m == 1) ndmxt = N * m;
- else ndmxt = LDA * m;
+ const int ndmxt = LDA * m;
std::complex *arraynp1 = polywaveout + 2 * ndmxt;
std::complex *arrayn = polywaveout + ndmxt;
std::complex *arrayn_1 = polywaveout;
-
- ModuleBase::GlobalFunc::DCOPY(wavein, arrayn_1, ndmxt);
+
+ std::complex *tmpin = wavein, *tmpout = arrayn_1;
+ for(int i = 0 ; i < m ; ++i)
+ {
+ ModuleBase::GlobalFunc::DCOPY(tmpin, tmpout, N);
+ tmpin += LDA;
+ tmpout += LDA;
+ }
//1-st order
(ptr->*funA)(arrayn_1, arrayn, m);
diff --git a/source/module_base/test/CMakeLists.txt b/source/module_base/test/CMakeLists.txt
index 494d9bf600..189109c5ba 100644
--- a/source/module_base/test/CMakeLists.txt
+++ b/source/module_base/test/CMakeLists.txt
@@ -26,7 +26,7 @@ ADDTest(
)
AddTest(
TARGET base_vector3
- SOURCES vector3_test.cpp
+ SOURCES vector3_test.cpp
)
AddTest(
TARGET base_matrix3
@@ -53,7 +53,7 @@ AddTest(
AddTest(
TARGET base_complexmatrix
LIBS ${math_libs}
- SOURCES complexmatrix_test.cpp ../complexmatrix.cpp ../matrix.cpp
+ SOURCES complexmatrix_test.cpp ../complexmatrix.cpp ../matrix.cpp
)
AddTest(
TARGET base_integral
@@ -66,7 +66,7 @@ AddTest(
AddTest(
TARGET base_ylmreal
LIBS ${math_libs}
- SOURCES math_ylmreal_test.cpp ../math_ylmreal.cpp ../ylm.cpp ../realarray.cpp ../timer.cpp ../matrix.cpp ../vector3.h
+ SOURCES math_ylmreal_test.cpp ../math_ylmreal.cpp ../ylm.cpp ../realarray.cpp ../timer.cpp ../matrix.cpp ../vector3.h
)
AddTest(
TARGET base_math_sphbes
diff --git a/source/module_base/tool_quit.cpp b/source/module_base/tool_quit.cpp
index 8e382c657a..7f0646e867 100644
--- a/source/module_base/tool_quit.cpp
+++ b/source/module_base/tool_quit.cpp
@@ -128,4 +128,42 @@ void WARNING_QUIT(const std::string &file,const std::string &description)
QUIT();
}
+
+//Check and print warning information for all cores.
+//Maybe in the future warning.log should be replaced by error.log.
+void CHECK_WARNING_QUIT(const bool error_in, const std::string &file,const std::string &description)
+{
+#ifdef __NORMAL
+// only for UT, do nothing here
+#else
+ if(error_in)
+ {
+ //All cores will print inforamtion
+ std::cout.clear();
+ if(!GlobalV::ofs_running.is_open())
+ {
+ std::string logfile = GlobalV::global_out_dir + "running_" + GlobalV::CALCULATION + ".log";
+ GlobalV::ofs_running.open( logfile.c_str(), std::ios::app );
+ }
+ if(!GlobalV::ofs_warning.is_open())
+ {
+ std::string warningfile = GlobalV::global_out_dir + "warning.log";
+ GlobalV::ofs_warning.open( warningfile.c_str(), std::ios::app );
+ }
+
+ //print error information
+ std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+ std::cout << " ERROR! " << description << std::endl;
+ std::cout << " CHECK IN FILE : " << GlobalV::global_out_dir << "warning.log" << std::endl;
+ std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+ GlobalV::ofs_running << " ERROR! CHECK IN FILE : " << GlobalV::global_out_dir << "warning.log" << std::endl;
+ GlobalV::ofs_warning << std::endl;
+ GlobalV::ofs_warning << " ERROR! " << file << ", core " << GlobalV::MY_RANK+1 << ": " << description << std::endl;
+ GlobalV::ofs_warning << std::endl;
+ exit(0);
+ }
+#endif
+ return;
+}
+
}
diff --git a/source/module_base/tool_quit.h b/source/module_base/tool_quit.h
index dd001517e8..c2957c4a9b 100644
--- a/source/module_base/tool_quit.h
+++ b/source/module_base/tool_quit.h
@@ -43,6 +43,14 @@ void QUIT(void);
*/
void WARNING_QUIT(const std::string &file, const std::string &description);
+/**
+ * @brief Check, if true, WARNING_QUIT
+ *
+ * @param file The file where warning happens
+ * @param description The warning information
+ */
+void CHECK_WARNING_QUIT(const bool error, const std::string &file,const std::string &description);
+
} // namespace ModuleBase
#endif
diff --git a/source/module_cell/atom_spec.h b/source/module_cell/atom_spec.h
index 2406f3aac9..402d7fa4b3 100644
--- a/source/module_cell/atom_spec.h
+++ b/source/module_cell/atom_spec.h
@@ -34,14 +34,15 @@ class Atom: public Atom_pseudo
ModuleBase::Vector3 *tau_original;// Cartesian coordinates of each atom in this type, but without periodic adjustment.
ModuleBase::Vector3 *taud;// Direct coordinates of each atom in this type.
ModuleBase::Vector3 *vel;// velocities of each atom in this type.
+ ModuleBase::Vector3 *force; // force acting on each atom in this type.
double* mag;
double* angle1;//spin angle, added by zhengdy-soc
double* angle2;
ModuleBase::Vector3 *m_loc_;
-
void print_Atom(std::ofstream &ofs);
+ void update_force(ModuleBase::matrix &fcs);
#ifdef __MPI
void bcast_atom(void);
void bcast_atom2(void);
diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp
index 51db012807..a21140f18a 100644
--- a/source/module_cell/read_atoms.cpp
+++ b/source/module_cell/read_atoms.cpp
@@ -567,6 +567,7 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o
if (na > 0)
{
delete[] atoms[it].tau;
+ delete[] atoms[it].tau_original;
delete[] atoms[it].taud;
delete[] atoms[it].vel;
delete[] atoms[it].mbl;
diff --git a/source/module_cell/unitcell.h b/source/module_cell/unitcell.h
index e8ffc535c8..9913d9165f 100644
--- a/source/module_cell/unitcell.h
+++ b/source/module_cell/unitcell.h
@@ -74,6 +74,13 @@ class UnitCell
ModuleBase::Matrix3 GGT0;
ModuleBase::Matrix3 invGGT0;
+ //I'm doing a bad thing here! Will change later
+ bool ionic_position_updated = false; //whether the ionic position has been updated
+ bool cell_parameter_updated = false; //whether the cell parameters are updated
+
+private:
+ ModuleBase::Matrix3 stress; //calculate stress on the cell
+
public:
UnitCell();
~UnitCell();
@@ -93,7 +100,8 @@ class UnitCell
void save_cartesian_position_original(ModuleBase::Vector3* pos)const;
bool judge_big_cell(void)const;
-
+ void update_stress(ModuleBase::matrix &scs); //updates stress
+ void update_force(ModuleBase::matrix &fcs); //updates force in Atom
double *atom_mass;
std::string *atom_label;
diff --git a/source/module_deepks/test/CMakeLists.txt b/source/module_deepks/test/CMakeLists.txt
index 76ca8a8a13..0702aa30bc 100644
--- a/source/module_deepks/test/CMakeLists.txt
+++ b/source/module_deepks/test/CMakeLists.txt
@@ -6,8 +6,8 @@ add_executable(
get_target_property(ABACUS_LINK_LIBRARIES ${ABACUS_BIN_NAME} LINK_LIBRARIES)
target_link_libraries(
test_deepks
- base cell symmetry md surchem xc
- neighbor orb io ions gint lcao parallel mrrr pdiag pw ri driver esolver hsolver psi elecstate hamilt planewave
+ base cell symmetry md surchem xc_
+ neighbor orb io relax gint lcao parallel mrrr pdiag pw ri driver esolver hsolver psi elecstate hamilt planewave
pthread
deepks
${ABACUS_LINK_LIBRARIES}
diff --git a/source/module_esolver/esolver.cpp b/source/module_esolver/esolver.cpp
index 2c309e893a..97ca96c6b8 100644
--- a/source/module_esolver/esolver.cpp
+++ b/source/module_esolver/esolver.cpp
@@ -6,6 +6,7 @@
#include "esolver_of.h"
#include "esolver_lj.h"
#include "esolver_dp.h"
+#include "module_md/MD_parameters.h"
namespace ModuleESolver
{
@@ -14,35 +15,76 @@ namespace ModuleESolver
std::cout << classname << std::endl;
}
+ string determine_type()
+ {
+ string esolver_type;
+ if (GlobalV::BASIS_TYPE == "pw")
+ {
+ if (GlobalV::CALCULATION.substr(0, 3) == "sto")
+ esolver_type = "sdft_pw";
+ else
+ esolver_type = "ksdft_pw";
+ }
+#ifdef __LCAO
+ else if (GlobalV::BASIS_TYPE == "lcao_in_pw")
+ {
+ if (GlobalV::CALCULATION.substr(0, 3) == "sto")
+ esolver_type = "sdft_pw";
+ else
+ esolver_type = "ksdft_pw";
+ }
+ else if (GlobalV::BASIS_TYPE == "lcao")
+ {
+ esolver_type = "ksdft_lcao";
+ if (INPUT.tddft == 1)
+ esolver_type = "ksdft_lcao_tddft";
+ }
+#endif
+ if(INPUT.mdp.md_ensolver == "LJ")
+ {
+ esolver_type = "lj_pot";
+ }
+ if(INPUT.mdp.md_ensolver == "DP")
+ {
+ esolver_type = "dp_pot";
+ }
+
+ GlobalV::ofs_running << " The esolver type has been set to : " << esolver_type << std::endl;
+ return esolver_type;
+ }
//Some API to operate E_Solver
- void init_esolver(ESolver*& p_esolver, const string use_esol)
+ void init_esolver(ESolver*& p_esolver)
{
- if (use_esol == "ksdft_pw")
+ //determine type of esolver based on INPUT information
+ string esolver_type = determine_type();
+
+ //initialize the corresponding Esolver child class
+ if (esolver_type == "ksdft_pw")
{
p_esolver = new ESolver_KS_PW();
}
- else if (use_esol == "ksdft_lcao")
+ else if (esolver_type == "ksdft_lcao")
{
p_esolver = new ESolver_KS_LCAO();
}
- else if (use_esol == "ksdft_lcao_tddft")
+ else if (esolver_type == "ksdft_lcao_tddft")
{
p_esolver = new ESolver_KS_LCAO_TDDFT();
}
- else if (use_esol == "sdft_pw")
+ else if (esolver_type == "sdft_pw")
{
p_esolver = new ESolver_SDFT_PW();
}
- // else if(use_esol == "ofdft")
+ // else if(esolver_type == "ofdft")
// {
// p_esolver = new OFDFT();
// }
- else if (use_esol == "lj_pot")
+ else if (esolver_type == "lj_pot")
{
p_esolver = new ESolver_LJ();
}
- else if (use_esol == "dp_pot")
+ else if (esolver_type == "dp_pot")
{
p_esolver = new ESolver_DP();
}
diff --git a/source/module_esolver/esolver.h b/source/module_esolver/esolver.h
index 28b206f1a1..073e6582f1 100644
--- a/source/module_esolver/esolver.h
+++ b/source/module_esolver/esolver.h
@@ -68,7 +68,8 @@ namespace ModuleESolver
psi::Psi* psid = nullptr;
};
- void init_esolver(ESolver*& p_esolver, const string use_esol);
+ string determine_type();
+ void init_esolver(ESolver*& p_esolver);
void clean_esolver(ESolver*& pesolver);
}
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
index 77942c68cc..8df0dc4b46 100644
--- a/source/module_esolver/esolver_ks.cpp
+++ b/source/module_esolver/esolver_ks.cpp
@@ -82,25 +82,29 @@ namespace ModuleESolver
// mohan add 2021-01-30
Print_Info::setup_parameters(ucell, GlobalC::kv);
- //new plane wave basis
-#ifdef __MPI
- this->pw_wfc->initmpi(GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, POOL_WORLD);
-#endif
- this->pw_wfc->initgrids(ucell.lat0, ucell.latvec, GlobalC::rhopw->nx, GlobalC::rhopw->ny, GlobalC::rhopw->nz);
- this->pw_wfc->initparameters(false, inp.ecutwfc, GlobalC::kv.nks, GlobalC::kv.kvec_d.data());
-#ifdef __MPI
- if(INPUT.pw_seed > 0) MPI_Allreduce(MPI_IN_PLACE, &this->pw_wfc->ggecut, 1, MPI_DOUBLE, MPI_MAX , MPI_COMM_WORLD);
- //qianrui add 2021-8-13 to make different kpar parameters can get the same results
-#endif
- this->pw_wfc->setuptransform();
- for(int ik = 0 ; ik < GlobalC::kv.nks; ++ik) GlobalC::kv.ngk[ik] = this->pw_wfc->npwk[ik];
- this->pw_wfc->collect_local_pw();
- print_wfcfft(inp, GlobalV::ofs_running);
-
+ if(GlobalV::BASIS_TYPE=="pw" || GlobalV::CALCULATION=="ienvelope")
+ {
+ //Envelope function is calculated as lcao_in_pw
+ //new plane wave basis
+ #ifdef __MPI
+ this->pw_wfc->initmpi(GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, POOL_WORLD);
+ #endif
+ this->pw_wfc->initgrids(ucell.lat0, ucell.latvec, GlobalC::rhopw->nx, GlobalC::rhopw->ny, GlobalC::rhopw->nz);
+ this->pw_wfc->initparameters(false, inp.ecutwfc, GlobalC::kv.nks, GlobalC::kv.kvec_d.data());
+ #ifdef __MPI
+ if(INPUT.pw_seed > 0) MPI_Allreduce(MPI_IN_PLACE, &this->pw_wfc->ggecut, 1, MPI_DOUBLE, MPI_MAX , MPI_COMM_WORLD);
+ //qianrui add 2021-8-13 to make different kpar parameters can get the same results
+ #endif
+ this->pw_wfc->setuptransform();
+ for(int ik = 0 ; ik < GlobalC::kv.nks; ++ik) GlobalC::kv.ngk[ik] = this->pw_wfc->npwk[ik];
+ this->pw_wfc->collect_local_pw();
+ this->print_wfcfft(inp, GlobalV::ofs_running);
+ }
// initialize the real-space uniform grid for FFT and parallel
// distribution of plane waves
GlobalC::Pgrid.init(GlobalC::rhopw->nx, GlobalC::rhopw->ny, GlobalC::rhopw->nz, GlobalC::rhopw->nplane,
GlobalC::rhopw->nrxx, GlobalC::bigpw->nbz, GlobalC::bigpw->bz); // mohan add 2010-07-22, update 2011-05-04
+
// Calculate Structure factor
GlobalC::sf.setup_structure_factor(&GlobalC::ucell, GlobalC::rhopw);
@@ -109,6 +113,9 @@ namespace ModuleESolver
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT CHARGE");
// Initializee the potential.
GlobalC::pot.allocate(GlobalC::rhopw->nrxx);
+
+ // Initialize charge extrapolation
+ CE.Init_CE();
}
void ESolver_KS::hamilt2density(const int istep, const int iter, const double ethr)
@@ -160,7 +167,6 @@ namespace ModuleESolver
ModuleBase::GlobalFunc::DONE(ofs, "INIT PLANEWAVE");
}
-
void ESolver_KS::Run(const int istep, UnitCell_pseudo& ucell)
{
if (!(GlobalV::CALCULATION == "scf" || GlobalV::CALCULATION == "md"
@@ -197,37 +203,37 @@ namespace ModuleESolver
//they do not occupy all processors, for example wavefunctions uses 20 processors while density uses 10.
if(GlobalV::MY_STOGROUP == 0)
{
- // double drho = this->estate.caldr2();
- // EState should be used after it is constructed.
- drho = GlobalC::CHR.get_drho();
- double hsolver_error = 0.0;
- if (firstscf)
- {
- firstscf = false;
- hsolver_error = this->phsol->cal_hsolerror();
- // The error of HSolver is larger than drho, so a more precise HSolver should be excuconv_elected.
- if (hsolver_error > drho)
+ // double drho = this->estate.caldr2();
+ // EState should be used after it is constructed.
+ drho = GlobalC::CHR.get_drho();
+ double hsolver_error = 0.0;
+ if (firstscf)
{
- diag_ethr = this->phsol->reset_diagethr(GlobalV::ofs_running, hsolver_error, drho);
- this->hamilt2density(istep, iter, diag_ethr);
- drho = GlobalC::CHR.get_drho();
+ firstscf = false;
hsolver_error = this->phsol->cal_hsolerror();
+ // The error of HSolver is larger than drho, so a more precise HSolver should be excuconv_elected.
+ if (hsolver_error > drho)
+ {
+ diag_ethr = this->phsol->reset_diagethr(GlobalV::ofs_running, hsolver_error, drho);
+ this->hamilt2density(istep, iter, diag_ethr);
+ drho = GlobalC::CHR.get_drho();
+ hsolver_error = this->phsol->cal_hsolerror();
+ }
}
- }
- this->conv_elec = (drho < this->scf_thr);
+ this->conv_elec = (drho < this->scf_thr);
- // If drho < hsolver_error in the first iter or drho < scf_thr, we do not change rho.
- if (drho < hsolver_error || this->conv_elec)
- {
- if (drho < hsolver_error) GlobalV::ofs_warning << " drho < hsolver_error, keep charge density unchanged." << std::endl;
- }
- else
- {
- //charge mixing
- //conv_elec = this->estate.mix_rho();
- GlobalC::CHR.mix_rho(iter);
- }
+ // If drho < hsolver_error in the first iter or drho < scf_thr, we do not change rho.
+ if (drho < hsolver_error || this->conv_elec)
+ {
+ if (drho < hsolver_error) GlobalV::ofs_warning << " drho < hsolver_error, keep charge density unchanged." << std::endl;
+ }
+ else
+ {
+ //charge mixing
+ //conv_elec = this->estate.mix_rho();
+ GlobalC::CHR.mix_rho(iter);
+ }
}
#ifdef __MPI
MPI_Bcast(&drho, 1, MPI_DOUBLE , 0, PARAPW_WORLD);
diff --git a/source/module_esolver/esolver_ks.h b/source/module_esolver/esolver_ks.h
index 9ec81d6135..fe7fa37fbd 100644
--- a/source/module_esolver/esolver_ks.h
+++ b/source/module_esolver/esolver_ks.h
@@ -7,6 +7,8 @@
#include "module_hamilt/hamilt.h"
#include "module_elecstate/elecstate.h"
#include "module_pw/pw_basis_k.h"
+#include "src_io/cal_test.h"
+#include "../src_pw/charge_extra.h"
// #include "estates.h"
// #include "h2e.h"
namespace ModuleESolver
@@ -51,7 +53,6 @@ namespace ModuleESolver
// choose strategy when charge density convergence achieved
virtual bool do_after_converge(int& iter){return true;}
-
//TOOLS:
protected:
// Print the headline on the screen:
@@ -69,10 +70,11 @@ namespace ModuleESolver
elecstate::ElecState* pelec = nullptr;
hamilt::Hamilt* phami = nullptr;
ModulePW::PW_Basis_K* pw_wfc = nullptr;
+ Charge_Extra CE;
protected:
std::string basisname; //PW or LCAO
- private:
+ protected:
void print_wfcfft(Input& inp, ofstream &ofs);
};
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
index 5ef2f2128e..a9081b67b8 100644
--- a/source/module_esolver/esolver_ks_lcao.cpp
+++ b/source/module_esolver/esolver_ks_lcao.cpp
@@ -63,20 +63,6 @@ void ESolver_KS_LCAO::Init(Input& inp, UnitCell_pseudo& ucell)
else
{
ESolver_KS::Init(inp, ucell);
-#ifdef __MPI
- if (GlobalV::CALCULATION == "nscf")
- {
- switch (GlobalC::exx_global.info.hybrid_type)
- {
- case Exx_Global::Hybrid_Type::HF:
- case Exx_Global::Hybrid_Type::PBE0:
- case Exx_Global::Hybrid_Type::SCAN0:
- case Exx_Global::Hybrid_Type::HSE:
- XC_Functional::set_xc_type(ucell.atoms[0].xc_func);
- break;
- }
- }
-#endif
#ifdef __DEEPKS
// wenfei 2021-12-19
@@ -133,6 +119,19 @@ void ESolver_KS_LCAO::Init(Input& inp, UnitCell_pseudo& ucell)
//------------------init Hamilt_lcao----------------------
#ifdef __MPI
+ if (GlobalV::CALCULATION == "nscf")
+ {
+ switch (GlobalC::exx_global.info.hybrid_type)
+ {
+ case Exx_Global::Hybrid_Type::HF:
+ case Exx_Global::Hybrid_Type::PBE0:
+ case Exx_Global::Hybrid_Type::SCAN0:
+ case Exx_Global::Hybrid_Type::HSE:
+ XC_Functional::set_xc_type(ucell.atoms[0].xc_func);
+ break;
+ }
+ }
+
// PLEASE simplify the Exx_Global interface
// mohan add 2021-03-25
// Peize Lin 2016-12-03
@@ -273,6 +272,12 @@ void ESolver_KS_LCAO::cal_Stress(ModuleBase::matrix& stress)
void ESolver_KS_LCAO::postprocess()
{
+
+ GlobalV::ofs_running << "\n\n --------------------------------------------" << std::endl;
+ GlobalV::ofs_running << std::setprecision(16);
+ GlobalV::ofs_running << " !FINAL_ETOT_IS " << GlobalC::en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl;
+ GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl;
+
GlobalC::en.perform_dos(this->psid, this->psi, this->UHM);
}
@@ -687,14 +692,15 @@ void ESolver_KS_LCAO::afterscf()
ssp << GlobalV::global_out_dir << "SPIN" << is + 1 << "_POT";
GlobalC::pot.write_potential(is, 0, ssp.str(), GlobalC::pot.vr_eff, precision);
}
+ }
- // LiuXh modify 20200701
- /*
- //fuxiang add 2017-03-15
- std::stringstream sse;
- sse << GlobalV::global_out_dir << "SPIN" << is + 1 << "_DIPOLE_ELEC";
- GlobalC::CHR.write_rho_dipole(GlobalC::CHR.rho_save, is, 0, sse.str());
- */
+ if (GlobalC::pot.out_pot == 2)
+ {
+ std::stringstream ssp;
+ std::stringstream ssp_ave;
+ ssp << GlobalV::global_out_dir << "ElecStaticPot";
+ ssp_ave << GlobalV::global_out_dir << "ElecStaticPot_AVE";
+ GlobalC::pot.write_elecstat_pot(ssp.str(), ssp_ave.str(), GlobalC::rhopw); //output 'Hartree + local pseudopot'
}
if (this->conv_elec)
@@ -971,6 +977,7 @@ bool ESolver_KS_LCAO::do_after_converge(int& iter)
//update exx and redo scf
XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func);
iter = 0;
+ std::cout << " Entering 2nd SCF, where EXX is updated" << std::endl;
this->two_level_step++;
return false;
}
@@ -988,6 +995,7 @@ bool ESolver_KS_LCAO::do_after_converge(int& iter)
GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid);
iter = 0;
+ std::cout << " Updating EXX and rerun SCF" << std::endl;
this->two_level_step++;
return false;
}
diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
index d9ef3d2a65..59a111e319 100644
--- a/source/module_esolver/esolver_ks_lcao_elec.cpp
+++ b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -231,6 +231,53 @@ namespace ModuleESolver
{
ModuleBase::TITLE("ESolver_KS_LCAO", "beforescf");
ModuleBase::timer::tick("ESolver_KS_LCAO", "beforescf");
+
+ if(GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax")
+ {
+ if(GlobalC::ucell.ionic_position_updated)
+ {
+ GlobalV::ofs_running << " Setup the extrapolated charge." << std::endl;
+ // charge extrapolation if istep>0.
+ CE.update_istep(istep);
+ CE.update_all_pos(GlobalC::ucell);
+ CE.extrapolate_charge();
+ CE.save_pos_next(GlobalC::ucell);
+
+ GlobalV::ofs_running << " Setup the Vl+Vh+Vxc according to new structure factor and new charge." << std::endl;
+ // calculate the new potential accordint to
+ // the new charge density.
+ GlobalC::pot.init_pot( istep-1, GlobalC::sf.strucFac );
+ }
+ }
+
+ //----------------------------------------------------------
+ // about vdw, jiyy add vdwd3 and linpz add vdwd2
+ //----------------------------------------------------------
+ if (INPUT.vdw_method == "d2")
+ {
+ // setup vdwd2 parameters
+ GlobalC::vdwd2_para.initial_parameters(INPUT);
+ GlobalC::vdwd2_para.initset(GlobalC::ucell);
+ }
+ if (INPUT.vdw_method == "d3_0" || INPUT.vdw_method == "d3_bj")
+ {
+ GlobalC::vdwd3_para.initial_parameters(INPUT);
+ }
+ // Peize Lin add 2014.04.04, update 2021.03.09
+ if (GlobalC::vdwd2_para.flag_vdwd2)
+ {
+ Vdwd2 vdwd2(GlobalC::ucell, GlobalC::vdwd2_para);
+ vdwd2.cal_energy();
+ GlobalC::en.evdw = vdwd2.get_energy();
+ }
+ // jiyy add 2019-05-18, update 2021.05.02
+ else if (GlobalC::vdwd3_para.flag_vdwd3)
+ {
+ Vdwd3 vdwd3(GlobalC::ucell, GlobalC::vdwd3_para);
+ vdwd3.cal_energy();
+ GlobalC::en.evdw = vdwd3.get_energy();
+ }
+
this->beforesolver(istep);
//Peize Lin add 2016-12-03
#ifdef __MPI
@@ -256,7 +303,10 @@ namespace ModuleESolver
#endif
// 1. calculate ewald energy.
// mohan update 2021-02-25
- H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw);
+ if(!GlobalV::test_skip_ewald)
+ {
+ H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw);
+ }
//2. the electron charge density should be symmetrized,
// here is the initialization
@@ -282,8 +332,36 @@ namespace ModuleESolver
if(GlobalV::CALCULATION == "get_S")
{
this->get_S();
+ ModuleBase::QUIT();
+ }
+
+ if(GlobalV::CALCULATION == "test_memory")
+ {
+ Cal_Test::test_memory();
return;
}
+
+ if(GlobalV::CALCULATION == "test_neighbour")
+ {
+ //test_search_neighbor();
+ GlobalV::SEARCH_RADIUS = atom_arrange::set_sr_NL(
+ GlobalV::ofs_running,
+ GlobalV::OUT_LEVEL,
+ GlobalC::ORB.get_rcutmax_Phi(),
+ GlobalC::ucell.infoNL.get_rcutmax_Beta(),
+ GlobalV::GAMMA_ONLY_LOCAL);
+
+ atom_arrange::search(
+ GlobalV::SEARCH_PBC,
+ GlobalV::ofs_running,
+ GlobalC::GridD,
+ GlobalC::ucell,
+ GlobalV::SEARCH_RADIUS,
+ GlobalV::test_atom_input,
+ 1);
+ return;
+ }
+
this->beforesolver(istep);
// self consistent calculations for electronic ground state
if (GlobalV::CALCULATION == "nscf")
@@ -369,7 +447,7 @@ namespace ModuleESolver
#endif
// mohan add 2021-02-09
- // in LOOP_ions, istep starts from 1,
+ // in ions, istep starts from 1,
// then when the istep is a variable of scf or nscf,
// istep becomes istep-1, this should be fixed in future
int istep = 0;
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
index cd02da527d..d13448ca07 100644
--- a/source/module_esolver/esolver_ks_pw.cpp
+++ b/source/module_esolver/esolver_ks_pw.cpp
@@ -122,25 +122,6 @@ namespace ModuleESolver
GlobalC::wf.wfcinit(this->psi);
}
-#ifdef __LCAO
-#ifdef __MPI
- switch (GlobalC::exx_global.info.hybrid_type) // Peize Lin add 2019-03-09
- {
- case Exx_Global::Hybrid_Type::HF:
- case Exx_Global::Hybrid_Type::PBE0:
- case Exx_Global::Hybrid_Type::SCAN0:
- case Exx_Global::Hybrid_Type::HSE:
- GlobalC::exx_lip.init(&GlobalC::kv, &GlobalC::wf, GlobalC::wfcpw, GlobalC::rhopw, &GlobalC::ucell);
- break;
- case Exx_Global::Hybrid_Type::No:
- break;
- case Exx_Global::Hybrid_Type::Generate_Matrix:
- default:
- throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__) + ModuleBase::GlobalFunc::TO_STRING(__LINE__));
- }
-#endif
-#endif
-
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT BASIS");
}
@@ -165,6 +146,33 @@ namespace ModuleESolver
void ESolver_KS_PW::beforescf(int istep)
{
+ ModuleBase::TITLE("ESolver_KS_PW", "beforescf");
+
+ if(GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax")
+ {
+ if(GlobalC::ucell.ionic_position_updated)
+ {
+ GlobalV::ofs_running << " Setup the extrapolated charge." << std::endl;
+ // charge extrapolation if istep>0.
+ CE.update_istep(istep);
+ CE.update_all_pos(GlobalC::ucell);
+ CE.extrapolate_charge();
+ CE.save_pos_next(GlobalC::ucell);
+
+ GlobalV::ofs_running << " Setup the Vl+Vh+Vxc according to new structure factor and new charge." << std::endl;
+ // calculate the new potential accordint to
+ // the new charge density.
+ GlobalC::pot.init_pot( istep, GlobalC::sf.strucFac );
+ }
+ }
+ if(GlobalC::ucell.cell_parameter_updated)
+ {
+ GlobalC::wfcpw->initgrids(GlobalC::ucell.lat0, GlobalC::ucell.latvec, GlobalC::wfcpw->nx, GlobalC::wfcpw->ny, GlobalC::wfcpw->nz);
+ GlobalC::wfcpw->initparameters(false, INPUT.ecutwfc, GlobalC::kv.nks, GlobalC::kv.kvec_d.data());
+ GlobalC::wfcpw->collect_local_pw();
+ GlobalC::wf.init_after_vc(GlobalC::kv.nks, this->psi);
+ GlobalC::wf.init_at_1();
+ }
//init Hamilt, this should be allocated before each scf loop
//Operators in HamiltPW should be reallocated once cell changed
//delete Hamilt if not first scf
@@ -179,8 +187,37 @@ namespace ModuleESolver
this->phami = new hamilt::HamiltPW();
}
+ //----------------------------------------------------------
+ // about vdw, jiyy add vdwd3 and linpz add vdwd2
+ //----------------------------------------------------------
+ if(INPUT.vdw_method=="d2")
+ {
+ // setup vdwd2 parameters
+ GlobalC::vdwd2_para.initial_parameters(INPUT);
+ GlobalC::vdwd2_para.initset(GlobalC::ucell);
+ }
+ if(INPUT.vdw_method=="d3_0" || INPUT.vdw_method=="d3_bj")
+ {
+ GlobalC::vdwd3_para.initial_parameters(INPUT);
+ }
+ if(GlobalC::vdwd2_para.flag_vdwd2) //Peize Lin add 2014-04-03, update 2021-03-09
+ {
+ Vdwd2 vdwd2(GlobalC::ucell,GlobalC::vdwd2_para);
+ vdwd2.cal_energy();
+ GlobalC::en.evdw = vdwd2.get_energy();
+ }
+ if(GlobalC::vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02
+ {
+ Vdwd3 vdwd3(GlobalC::ucell,GlobalC::vdwd3_para);
+ vdwd3.cal_energy();
+ GlobalC::en.evdw = vdwd3.get_energy();
+ }
+
//calculate ewald energy
- H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw);
+ if(!GlobalV::test_skip_ewald)
+ {
+ H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw);
+ }
//Symmetry_rho should be moved to Init()
Symmetry_rho srho;
for (int is = 0; is < GlobalV::NSPIN; is++)
@@ -189,6 +226,39 @@ namespace ModuleESolver
}
}
+ void ESolver_KS_PW::othercalculation(const int istep)
+ {
+ ModuleBase::TITLE("ESolver_KS_PW", "othercalculation");
+ ModuleBase::timer::tick("ESolver_KS_PW", "othercalculation");
+ if(GlobalV::CALCULATION == "test_memory")
+ {
+ Cal_Test::test_memory();
+ return;
+ }
+
+ if (GlobalV::CALCULATION == "gen_jle")
+ {
+ // caoyu add 2020-11-24, mohan updat 2021-01-03
+ Numerical_Descriptor nc;
+ nc.output_descriptor(this->psi[0], INPUT.deepks_descriptor_lmax);
+ ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"GENERATE DESCRIPTOR FOR DEEPKS");
+ return;
+ }
+
+ // self consistent calculations for electronic ground state
+ if (GlobalV::CALCULATION == "nscf")
+ {
+ this->nscf();
+ }
+ else
+ {
+ ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::othercalculation", "CALCULATION type not supported");
+ }
+
+ ModuleBase::timer::tick("ESolver_KS_PW", "othercalculation");
+ return;
+ }
+
void ESolver_KS_PW::eachiterinit(const int istep, const int iter)
{
// mohan add 2010-07-16
@@ -406,8 +476,6 @@ namespace ModuleESolver
}
if (this->conv_elec)
{
- //GlobalV::ofs_running << " convergence is achieved" << std::endl;
- //GlobalV::ofs_running << " !FINAL_ETOT_IS " << GlobalC::en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl;
GlobalV::ofs_running << "\n charge density convergence is achieved" << std::endl;
GlobalV::ofs_running << " final etot is " << GlobalC::en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl;
}
@@ -416,6 +484,15 @@ namespace ModuleESolver
GlobalV::ofs_running << " convergence has NOT been achieved!" << std::endl;
}
+ if(GlobalC::pot.out_pot == 2)
+ {
+ std::stringstream ssp;
+ std::stringstream ssp_ave;
+ ssp << GlobalV::global_out_dir << "ElecStaticPot";
+ ssp_ave << GlobalV::global_out_dir << "ElecStaticPot_AVE";
+ GlobalC::pot.write_elecstat_pot(ssp.str(), ssp_ave.str(), GlobalC::rhopw); //output 'Hartree + local pseudopot'
+ }
+
if (GlobalV::OUT_LEVEL != "m")
{
this->print_eigenvalue(GlobalV::ofs_running);
@@ -542,23 +619,31 @@ namespace ModuleESolver
{
Stress_PW ss;
ss.cal_stress(stress, this->psi);
+
+ //external stress
+ double unit_transform = 0.0;
+ unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI,3) * 1.0e-8;
+ double external_stress[3] = {GlobalV::PRESS1,GlobalV::PRESS2,GlobalV::PRESS3};
+ for(int i=0;i<3;i++)
+ {
+ stress(i,i) -= external_stress[i]/unit_transform;
+ }
+ GlobalV::PRESSURE = (stress(0,0)+stress(1,1)+stress(2,2))/3;
}
void ESolver_KS_PW::postprocess()
{
+
+ GlobalV::ofs_running << "\n\n --------------------------------------------" << std::endl;
+ GlobalV::ofs_running << std::setprecision(16);
+ GlobalV::ofs_running << " !FINAL_ETOT_IS " << GlobalC::en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl;
+ GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl;
+
//print occupation in istate.info
GlobalC::en.print_occ();
// compute density of states
GlobalC::en.perform_dos_pw();
- // caoyu add 2020-11-24, mohan updat 2021-01-03
- if(GlobalV::BASIS_TYPE=="pw" && GlobalV::deepks_out_labels)
- {
- Numerical_Descriptor nc;
- nc.output_descriptor(this->psi[0], INPUT.deepks_descriptor_lmax);
- ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"GENERATE DESCRIPTOR FOR DEEPKS");
- }
-
if(GlobalV::BASIS_TYPE=="pw" && winput::out_spillage) //xiaohui add 2013-09-01
{
//std::cout << "\n Output Spillage Information : " << std::endl;
diff --git a/source/module_esolver/esolver_ks_pw.h b/source/module_esolver/esolver_ks_pw.h
index b96846f8cb..43173a7eb0 100644
--- a/source/module_esolver/esolver_ks_pw.h
+++ b/source/module_esolver/esolver_ks_pw.h
@@ -33,6 +33,7 @@ namespace ModuleESolver
virtual void updatepot(const int istep, const int iter) override;
virtual void eachiterfinish(const int iter) override;
virtual void afterscf() override;
+ virtual void othercalculation(const int istep)override;
//temporary, this will be removed in the future;
//Init Global class
diff --git a/source/module_esolver/esolver_ks_pw_tool.cpp b/source/module_esolver/esolver_ks_pw_tool.cpp
index 1e5fc79150..5d8790072c 100644
--- a/source/module_esolver/esolver_ks_pw_tool.cpp
+++ b/source/module_esolver/esolver_ks_pw_tool.cpp
@@ -158,7 +158,7 @@ void ESolver_KS_PW::calcondw(const int nt,const double dt,const double fwhmin,co
double * cw11 = new double [nw];
double * cw12 = new double [nw];
double * cw22 = new double [nw];
- double * kappa = new double [(int)ceil(wcut/dw_in)];
+ double * kappa = new double [nw];
ModuleBase::GlobalFunc::ZEROS(cw11,nw);
ModuleBase::GlobalFunc::ZEROS(cw12,nw);
ModuleBase::GlobalFunc::ZEROS(cw22,nw);
diff --git a/source/module_esolver/esolver_lj.cpp b/source/module_esolver/esolver_lj.cpp
index 1cd20fce8d..f5714347ec 100644
--- a/source/module_esolver/esolver_lj.cpp
+++ b/source/module_esolver/esolver_lj.cpp
@@ -22,8 +22,7 @@ namespace ModuleESolver
grid_neigh,
ucell,
GlobalV::SEARCH_RADIUS,
- GlobalV::test_atom_input,
- inp.test_just_neighbor);
+ GlobalV::test_atom_input);
}
void ESolver_LJ::Run(const int istep, UnitCell_pseudo& ucell)
diff --git a/source/module_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp
index 00f442ce88..8b614d6ff0 100644
--- a/source/module_esolver/esolver_sdft_pw.cpp
+++ b/source/module_esolver/esolver_sdft_pw.cpp
@@ -87,8 +87,6 @@ void ESolver_SDFT_PW::afterscf()
}
if(this->conv_elec)
{
- //GlobalV::ofs_running << " convergence is achieved" << std::endl;
- //GlobalV::ofs_running << " !FINAL_ETOT_IS " << GlobalC::en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl;
GlobalV::ofs_running << "\n charge density convergence is achieved" << std::endl;
GlobalV::ofs_running << " final etot is " << GlobalC::en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl;
}
@@ -142,9 +140,13 @@ void ESolver_SDFT_PW::cal_Stress(ModuleBase::matrix &stress)
}
void ESolver_SDFT_PW::postprocess()
{
+
+ GlobalV::ofs_running << "\n\n --------------------------------------------" << std::endl;
+ GlobalV::ofs_running << std::setprecision(16);
+ GlobalV::ofs_running << " !FINAL_ETOT_IS " << GlobalC::en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl;
+ GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl;
GlobalC::en.print_occ();
- ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.cleanchiallorder();//release lots of memories
if(this->maxniter == 0)
{
int iter = 1;
@@ -153,6 +155,7 @@ void ESolver_SDFT_PW::postprocess()
hsolver::DiagoIterAssist::PW_DIAG_THR = std::max(std::min(1e-5, 0.1 * GlobalV::SCF_THR / std::max(1.0, GlobalC::CHR.nelec)),1e-12);
hsolver::DiagoIterAssist::need_subspace = false;
this->phsol->solve(this->phami, this->psi[0], this->pelec,this->stowf,istep, iter, GlobalV::KS_SOLVER, true);
+ ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.cleanchiallorder();//release lots of memories
}
int nche_test = 0;
if(INPUT.cal_cond) nche_test = std::max(nche_test, INPUT.cond_nche);
@@ -166,17 +169,21 @@ void ESolver_SDFT_PW::postprocess()
if(INPUT.out_dos)
{
double emax, emin;
- if(INPUT.dos_setemax) emax = INPUT.dos_emax_ev;
- if(INPUT.dos_setemin) emin = INPUT.dos_emin_ev;
+ if(INPUT.dos_setemax)
+ emax = INPUT.dos_emax_ev;
+ else
+ emax = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.stohchi.Emax*ModuleBase::Ry_to_eV;
+ if(INPUT.dos_setemin)
+ emin = INPUT.dos_emin_ev;
+ else
+ emin = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.stohchi.Emin*ModuleBase::Ry_to_eV;
if(!INPUT.dos_setemax && !INPUT.dos_setemin)
{
- emax = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.stohchi.Emax;
- emin = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter.stohchi.Emin;
double delta=(emax-emin)*INPUT.dos_scale;
emax=emax+delta/2.0;
emin=emin-delta/2.0;
}
- this->caldos(INPUT.dos_nche, INPUT.b_coef, emin, emax, INPUT.dos_edelta_ev );
+ this->caldos(INPUT.dos_nche, INPUT.b_coef, emin, emax, INPUT.dos_edelta_ev, INPUT.npart_sto );
}
}
diff --git a/source/module_esolver/esolver_sdft_pw.h b/source/module_esolver/esolver_sdft_pw.h
index 729db1149a..2fbac693c3 100644
--- a/source/module_esolver/esolver_sdft_pw.h
+++ b/source/module_esolver/esolver_sdft_pw.h
@@ -33,7 +33,7 @@ class ESolver_SDFT_PW: public ESolver_KS_PW
const double dw_in, const int times);
//calculate DOS
void caldos(const int nche_dos, const double sigmain,
- const double emin, const double emax, const double de);
+ const double emin, const double emax, const double de, const int npart);
private:
int nche_sto; //norder of Chebyshev
diff --git a/source/module_esolver/esolver_sdft_pw_tool.cpp b/source/module_esolver/esolver_sdft_pw_tool.cpp
index 493be88140..d47f0bd1cc 100644
--- a/source/module_esolver/esolver_sdft_pw_tool.cpp
+++ b/source/module_esolver/esolver_sdft_pw_tool.cpp
@@ -56,7 +56,7 @@ void ESolver_SDFT_PW::check_che(const int nche_in)
while(1)
{
bool converge;
- converge= chetest.checkconverge(&stohchi, &Stochastic_hchi::hchi_reciprocal,
+ converge= chetest.checkconverge(&stohchi, &Stochastic_hchi::hchi_norm,
pchi, npw, stohchi.Emax, stohchi.Emin, 5.0);
if(!converge)
@@ -94,6 +94,7 @@ void ESolver_SDFT_PW::check_che(const int nche_in)
void ESolver_SDFT_PW::sKG(const int nche_KG, const double fwhmin, const double wcut,
const double dw_in, const int times)
{
+ ModuleBase::TITLE(this->classname,"sKG");
ModuleBase::timer::tick(this->classname,"sKG");
cout<<"Calculating conductivity...."<::ncos, &Sto_Func::nsin);
chet2.calcoef_pair(&stoiter.stofunc, &Sto_Func::ncos, &Sto_Func::n_sin);
- cout<<"Chebyshev precision: "<phami->hPsi(j1psi.get_pointer(), j2psi.get_pointer(), ndim*totbands_per*npwx);
// this->phami->hPsi(j1sfpsi.get_pointer(), j2sfpsi.get_pointer(), ndim*totbands_per*npwx);
psi::Range allbands(1,0,0,totbands_per-1);
- hamilt::Operator::hpsi_info info_psi0(&psi0, allbands);
- const std::complex* hpsi_out = std::get<0>(this->phami->ops->hPsi(info_psi0))->get_pointer();
- ModuleBase::GlobalFunc::COPYARRAY(hpsi_out, hpsi0.get_pointer(), totbands_per*npwx);
+ hamilt::Operator>::hpsi_info info_psi0(&psi0, allbands, hpsi0.get_pointer());
+ this->phami->ops->hPsi(info_psi0);
- hamilt::Operator::hpsi_info info_sfpsi0(&sfpsi0, allbands);
- const std::complex* hsfpsi_out = std::get<0>(this->phami->ops->hPsi(info_sfpsi0))->get_pointer();
- ModuleBase::GlobalFunc::COPYARRAY(hsfpsi_out, hsfpsi0.get_pointer(), totbands_per*npwx);
+ hamilt::Operator>::hpsi_info info_sfpsi0(&sfpsi0, allbands, hsfpsi0.get_pointer());
+ this->phami->ops->hPsi(info_sfpsi0);
psi::Range allndimbands(1,0,0,ndim*totbands_per-1);
- hamilt::Operator::hpsi_info info_j1psi(&j1psi, allndimbands);
- const std::complex* hj1psi_out = std::get<0>(this->phami->ops->hPsi(info_j1psi))->get_pointer();
- ModuleBase::GlobalFunc::COPYARRAY(hj1psi_out, j2psi.get_pointer(), ndim*totbands_per*npwx);
+ hamilt::Operator>::hpsi_info info_j1psi(&j1psi, allndimbands, j2psi.get_pointer());
+ this->phami->ops->hPsi(info_j1psi);
- hamilt::Operator::hpsi_info info_j1sfpsi(&j1sfpsi, allndimbands);
- const std::complex* hj1sfpsi_out = std::get<0>(this->phami->ops->hPsi(info_j1sfpsi))->get_pointer();
- ModuleBase::GlobalFunc::COPYARRAY(hj1sfpsi_out, j2sfpsi.get_pointer(), ndim*totbands_per*npwx);
+ hamilt::Operator>::hpsi_info info_j1sfpsi(&j1sfpsi, allndimbands, j2sfpsi.get_pointer());
+ this->phami->ops->hPsi(info_j1sfpsi);
/*
- // stohchi.hchi_reciprocal(psi0.get_pointer(), hpsi0.get_pointer(), totbands_per);
- // stohchi.hchi_reciprocal(sfpsi0.get_pointer(), hsfpsi0.get_pointer(), totbands_per);
- // stohchi.hchi_reciprocal(j1psi.get_pointer(), j2psi.get_pointer(), ndim*totbands_per);
- // stohchi.hchi_reciprocal(j1sfpsi.get_pointer(), j2sfpsi.get_pointer(), ndim*totbands_per);
+ // stohchi.hchi_norm(psi0.get_pointer(), hpsi0.get_pointer(), totbands_per);
+ // stohchi.hchi_norm(sfpsi0.get_pointer(), hsfpsi0.get_pointer(), totbands_per);
+ // stohchi.hchi_norm(j1psi.get_pointer(), j2psi.get_pointer(), ndim*totbands_per);
+ // stohchi.hchi_norm(j1sfpsi.get_pointer(), j2sfpsi.get_pointer(), ndim*totbands_per);
// double Ebar = (stohchi.Emin + stohchi.Emax)/2;
// double DeltaE = (stohchi.Emax - stohchi.Emin)/2;
// for(int ib = 0 ; ib < totbands_per ; ++ib)
@@ -307,8 +304,8 @@ void ESolver_SDFT_PW::sKG(const int nche_KG, const double fwhmin, const double w
//(1-f)
che.calcoef_real(&stoiter.stofunc,&Sto_Func::n_fd);
- che.calfinalvec_real(&stohchi, &Stochastic_hchi::hchi_reciprocal, j1sfpsi.get_pointer(), j1sfpsi.get_pointer(), npw, npwx, totbands_per*ndim);
- che.calfinalvec_real(&stohchi, &Stochastic_hchi::hchi_reciprocal, j2sfpsi.get_pointer(), j2sfpsi.get_pointer(), npw, npwx, totbands_per*ndim);
+ che.calfinalvec_real(&stohchi, &Stochastic_hchi::hchi_norm, j1sfpsi.get_pointer(), j1sfpsi.get_pointer(), npw, npwx, totbands_per*ndim);
+ che.calfinalvec_real(&stohchi, &Stochastic_hchi::hchi_norm, j2sfpsi.get_pointer(), j2sfpsi.get_pointer(), npw, npwx, totbands_per*ndim);
psi::Psi> *p_j1psi = &j1psi;
psi::Psi> *p_j2psi = &j2psi;
@@ -361,9 +358,9 @@ void ESolver_SDFT_PW::sKG(const int nche_KG, const double fwhmin, const double w
}
//exp(iHdt)|chi>
- chet.calfinalvec_complex(&stohchi, &Stochastic_hchi::hchi_reciprocal, &exppsi(ksbandper,0), &exppsi(ksbandper,0), npw, npwx, nchip);
+ chet.calfinalvec_complex(&stohchi, &Stochastic_hchi::hchi_norm, &exppsi(ksbandper,0), &exppsi(ksbandper,0), npw, npwx, nchip);
//exp(-iHdt)|shchi>
- chet2.calfinalvec_complex(&stohchi, &Stochastic_hchi::hchi_reciprocal, &expsfpsi(ksbandper,0), &expsfpsi(ksbandper,0), npw, npwx, nchip);
+ chet2.calfinalvec_complex(&stohchi, &Stochastic_hchi::hchi_norm, &expsfpsi(ksbandper,0), &expsfpsi(ksbandper,0), npw, npwx, nchip);
psi::Psi> *p_exppsi = &exppsi;
#ifdef __MPI
psi::Psi> exppsi_tot;
@@ -454,53 +451,114 @@ void ESolver_SDFT_PW::sKG(const int nche_KG, const double fwhmin, const double w
ModuleBase::timer::tick(this->classname,"sKG");
}
-void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const double emin, const double emax, const double de)
+void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const double emin, const double emax, const double de, const int npart)
{
- cout<<"Calculating Dos...."<classname,"caldos");
+ ModuleBase::timer::tick(this->classname,"caldos");
+ cout<<"========================="< che(nche_dos);
const int nk = GlobalC::kv.nks;
Stochastic_Iter& stoiter = ((hsolver::HSolverPW_SDFT*)phsol)->stoiter;
Stochastic_hchi& stohchi = stoiter.stohchi;
const int npwx = GlobalC::wf.npwx;
- double * spolyv = new double [nche_dos];
- ModuleBase::GlobalFunc::ZEROS(spolyv, nche_dos);
+ double * spolyv = nullptr;
+ std::complex *allorderchi = nullptr;
+ if(stoiter.method == 1)
+ {
+ spolyv = new double [nche_dos];
+ ModuleBase::GlobalFunc::ZEROS(spolyv, nche_dos);
+ }
+ else
+ {
+ spolyv = new double [nche_dos*nche_dos];
+ ModuleBase::GlobalFunc::ZEROS(spolyv, nche_dos*nche_dos);
+ int nchip_new = ceil((double)this->stowf.nchip_max / npart);
+ allorderchi = new std::complex [nchip_new * npwx * nche_dos];
+ }
+ ModuleBase::timer::tick(this->classname,"Tracepoly");
+ cout<<"1. TracepolyA:"< 1)
{
this->phami->updateHk(ik);
}
stohchi.current_ik = ik;
const int npw = GlobalC::kv.ngk[ik];
- const int nchip = this->stowf.nchip[ik];
+ const int nchipk = this->stowf.nchip[ik];
- complex * pchi;
+ std::complex * pchi;
if(GlobalV::NBANDS > 0)
pchi = stowf.chiortho[ik].c;
else
pchi = stowf.chi0[ik].c;
- che.tracepolyA(&stohchi, &Stochastic_hchi::hchi_reciprocal, pchi, npw, npwx, nchip);
- for(int i = 0 ; i < nche_dos ; ++i)
+ if(stoiter.method == 1)
{
- spolyv[i] += che.polytrace[i] * GlobalC::kv.wk[ik] / 2 ;
+ che.tracepolyA(&stohchi, &Stochastic_hchi::hchi_norm, pchi, npw, npwx, nchipk);
+ for(int i = 0 ; i < nche_dos ; ++i)
+ {
+ spolyv[i] += che.polytrace[i] * GlobalC::kv.wk[ik] / 2 ;
+ }
+ }
+ else
+ {
+ int N = nche_dos;
+ double kweight = GlobalC::kv.wk[ik] / 2;
+ char trans = 'T';
+ char normal = 'N';
+ double one = 1;
+ for(int ipart = 0 ; ipart < npart ; ++ipart)
+ {
+ int nchipk_new = nchipk / npart;
+ int start_nchipk = ipart * nchipk_new + nchipk % npart;
+ if(ipart < nchipk % npart)
+ {
+ nchipk_new++;
+ start_nchipk = ipart * nchipk_new;
+ }
+ ModuleBase::GlobalFunc::ZEROS(allorderchi, nchipk_new * npwx * nche_dos);
+ std::complex *tmpchi = pchi + start_nchipk * npwx;
+ che.calpolyvec_complex(&stohchi, &Stochastic_hchi::hchi_norm, tmpchi, allorderchi, npw, npwx, nchipk_new);
+ double* vec_all= (double *) allorderchi;
+ int LDA = npwx * nchipk_new * 2;
+ int M = npwx * nchipk_new * 2;
+ dgemm_(&trans,&normal, &N,&N,&M,&kweight,vec_all,&LDA,vec_all,&LDA,&one,spolyv,&N);
+ }
}
}
- string dosfile = GlobalV::global_out_dir+"DOS1_smearing.dat";
- ofstream ofsdos(dosfile.c_str());
+ if(stoiter.method == 2) delete[] allorderchi;
+
+ ofstream ofsdos;
int ndos = int((emax-emin) / de)+1;
- double *dos = new double [ndos];
- ModuleBase::GlobalFunc::ZEROS(dos,ndos);
stoiter.stofunc.sigma = sigmain / ModuleBase::Ry_to_eV;
- double sum = 0;
- double error = 0;
- ofsdos<classname,"Tracepoly");
+
+ cout<<"2. Dos:"<classname,"DOS Loop");
+ int n10 = ndos/10;
+ int percent = 10;
+ double *sto_dos = new double [ndos];
+ double *ks_dos = new double [ndos];
+ double *error = new double [ndos];
for(int ie = 0; ie < ndos; ++ie)
{
- stoiter.stofunc.targ_e = (emin + ie * de) / ModuleBase::Ry_to_eV;
- che.calcoef_real(&stoiter.stofunc, &Sto_Func::ngauss);
- double KS_dos = 0;
- double sto_dos = BlasConnector::dot(nche_dos,che.coef_real,1,spolyv,1);
+ double tmpks = 0;
+ double tmpsto = 0;
+ stoiter.stofunc.targ_e = (emin + ie * de) / ModuleBase::Ry_to_eV;
+ if(stoiter.method == 1)
+ {
+ che.calcoef_real(&stoiter.stofunc, &Sto_Func::ngauss);
+ tmpsto = BlasConnector::dot(nche_dos,che.coef_real,1,spolyv,1);
+ }
+ else
+ {
+ che.calcoef_real(&stoiter.stofunc, &Sto_Func::nroot_gauss);
+ tmpsto = stoiter.vTMv(che.coef_real,spolyv,nche_dos);
+ }
if(GlobalV::NBANDS > 0)
{
for(int ik = 0; ik < nk; ++ik)
@@ -508,27 +566,66 @@ void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const d
double *en=&(this->pelec->ekb(ik, 0));
for(int ib = 0; ib < GlobalV::NBANDS; ++ib)
{
- KS_dos += stoiter.stofunc.gauss(en[ib]) * GlobalC::kv.wk[ik] / 2 ;
+ tmpks += stoiter.stofunc.gauss(en[ib]) * GlobalC::kv.wk[ik] / 2 ;
}
}
}
- KS_dos /= GlobalV::NPROC_IN_POOL;
-#ifdef __MPI
- MPI_Allreduce(MPI_IN_PLACE, &KS_dos, 1, MPI_DOUBLE, MPI_SUM , STO_WORLD);
- MPI_Allreduce(MPI_IN_PLACE, &sto_dos, 1, MPI_DOUBLE, MPI_SUM , MPI_COMM_WORLD);
-#endif
- double tmpre = che.coef_real[nche_dos-1] * spolyv[nche_dos-1];
+ tmpks /= GlobalV::NPROC_IN_POOL;
+
+ double tmperror = 0;
+ if(stoiter.method == 1)
+ {
+ tmperror = che.coef_real[nche_dos-1] * spolyv[nche_dos-1];
+ }
+ else
+ {
+ const int norder = nche_dos;
+ double last_coef = che.coef_real[norder-1];
+ double last_spolyv = spolyv[norder*norder - 1];
+ tmperror = last_coef *(BlasConnector::dot(norder,che.coef_real,1,spolyv+norder*(norder-1),1)
+ + BlasConnector::dot(norder,che.coef_real,1,spolyv+norder-1,norder)-last_coef*last_spolyv);
+ }
+
+ if(ie%n10 == n10 -1)
+ {
+ cout<classname,"DOS Loop");
+ ModuleBase::timer::tick(this->classname,"caldos");
return;
}
diff --git a/source/module_gint/gint.h b/source/module_gint/gint.h
index 3cedc9c868..c3bc1c8487 100644
--- a/source/module_gint/gint.h
+++ b/source/module_gint/gint.h
@@ -135,7 +135,7 @@ class Gint
//------------------------------------------------------
// in gint_k_rho.cpp
//------------------------------------------------------
- // calculate the charge density via grid integrals
+ // calculate the charge density & kinetic energy density (tau) via grid integrals
void gint_kernel_rho(
const int na_grid,
const int grid_index,
@@ -152,10 +152,6 @@ class Gint
double** psir_DMR,
double* rho);
- //------------------------------------------------------
- // in gint_k_rho.cpp
- //------------------------------------------------------
- // calculate the charge density via grid integrals
void gint_kernel_tau(
const int na_grid,
const int grid_index,
diff --git a/source/module_gint/gint_fvl.cpp b/source/module_gint/gint_fvl.cpp
index 3fd82643fa..bd701721fb 100644
--- a/source/module_gint/gint_fvl.cpp
+++ b/source/module_gint/gint_fvl.cpp
@@ -119,6 +119,9 @@ void Gint::gint_kernel_force_meta(
Gint_Tools::Array_Pool ddpsir_ylm_zz(GlobalC::bigpw->bxyz, LD_pool);
/*
+ //this part is for doing finite difference check
+ //since analytical evaluation of ddpsir is still not working correctly
+ //this part is saved here in case used in the future
ModuleBase::GlobalFunc::ZEROS(dpsir_ylm_x.ptr_1D, GlobalC::bigpw->bxyz*LD_pool);
ModuleBase::GlobalFunc::ZEROS(dpsir_ylm_y.ptr_1D, GlobalC::bigpw->bxyz*LD_pool);
ModuleBase::GlobalFunc::ZEROS(dpsir_ylm_z.ptr_1D, GlobalC::bigpw->bxyz*LD_pool);
diff --git a/source/module_gint/gint_tau.cpp b/source/module_gint/gint_tau.cpp
index 04c725b30e..69fef1190f 100644
--- a/source/module_gint/gint_tau.cpp
+++ b/source/module_gint/gint_tau.cpp
@@ -48,6 +48,7 @@ void Gint::gint_kernel_tau(
ModuleBase::GlobalFunc::ZEROS(dpsiy_DM.ptr_1D, GlobalC::bigpw->bxyz*LD_pool);
ModuleBase::GlobalFunc::ZEROS(dpsiz_DM.ptr_1D, GlobalC::bigpw->bxyz*LD_pool);
+ //calculating g_i,mu(r) = sum_nu rho_mu,nu d/dx_i psi_nu(r), x_i=x,y,z
if(GlobalV::GAMMA_ONLY_LOCAL)
{
Gint_Tools::mult_psi_DM(
@@ -74,7 +75,6 @@ void Gint::gint_kernel_tau(
}
else
{
- //calculating g_mu(r) = sum_nu rho_mu,nu psi_nu(r)
Gint_Tools::mult_psi_DMR(
grid_index, na_grid,
block_index, block_size,
@@ -98,7 +98,7 @@ void Gint::gint_kernel_tau(
inout->DM_R[is], 1);
}
- //do sum_mu g_mu(r)psi_mu(r) to get electron density on grid
+ //do sum_i,mu g_i,mu(r) * d/dx_i psi_mu(r) to get kinetic energy density on grid
if(inout->job==Gint_Tools::job_type::tau)
{
this->cal_meshball_tau(
diff --git a/source/module_gint/gint_tools.h b/source/module_gint/gint_tools.h
index a8598c3866..c396bfc5e9 100644
--- a/source/module_gint/gint_tools.h
+++ b/source/module_gint/gint_tools.h
@@ -242,7 +242,7 @@ namespace Gint_Tools
const double*const vldr3, // vldr3[GlobalC::bigpw->bxyz]
const double*const*const psir_ylm); // psir_ylm[GlobalC::bigpw->bxyz][LD_pool]
- // sum_mu,nu rho_mu,nu psi_nu, for gamma point
+ // sum_nu rho_mu,nu psi_nu, for gamma point
void mult_psi_DM(
const int na_grid, // how many atoms on this (i,j,k) grid
const int LD_pool,
@@ -255,7 +255,7 @@ namespace Gint_Tools
const double*const*const DM,
const int job);
- // sum_mu,nu,R rho_mu,nu(R) psi_nu, for multi-k
+ // sum_nu,R rho_mu,nu(R) psi_nu, for multi-k
void mult_psi_DMR(
const int &grid_index,
const int &na_grid,
diff --git a/source/module_gint/gint_vl.cpp b/source/module_gint/gint_vl.cpp
index 51e76cecab..8009af6dcf 100644
--- a/source/module_gint/gint_vl.cpp
+++ b/source/module_gint/gint_vl.cpp
@@ -42,6 +42,8 @@ void Gint::gint_kernel_vlocal(
const Gint_Tools::Array_Pool psir_vlbr3 = Gint_Tools::get_psir_vlbr3(
na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D);
+ //integrate (psi_mu*v(r)*dv) * psi_nu on grid
+ //and accumulates to the corresponding element in Hamiltonian
if(GlobalV::GAMMA_ONLY_LOCAL)
{
this->cal_meshball_vlocal_gamma(
@@ -103,7 +105,6 @@ void Gint::gint_kernel_vlocal_meta(
na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D);
//calculating df_mu(r) = vofk(r) * dpsi_mu(r) * dv
-
const Gint_Tools::Array_Pool dpsix_vlbr3 = Gint_Tools::get_psir_vlbr3(
na_grid, LD_pool, block_index, cal_flag, vkdr3, dpsir_ylm_x.ptr_2D);
const Gint_Tools::Array_Pool dpsiy_vlbr3 = Gint_Tools::get_psir_vlbr3(
@@ -113,9 +114,13 @@ void Gint::gint_kernel_vlocal_meta(
if(GlobalV::GAMMA_ONLY_LOCAL)
{
+ //integrate (psi_mu*v(r)*dv) * psi_nu on grid
+ //and accumulates to the corresponding element in Hamiltonian
this->cal_meshball_vlocal_gamma(
na_grid, LD_pool, block_iw, block_size, block_index, cal_flag,
psir_ylm.ptr_2D, psir_vlbr3.ptr_2D, pvpR_in);
+ //integrate (d/dx_i psi_mu*vk(r)*dv) * (d/dx_i psi_nu) on grid (x_i=x,y,z)
+ //and accumulates to the corresponding element in Hamiltonian
this->cal_meshball_vlocal_gamma(
na_grid, LD_pool, block_iw, block_size, block_index, cal_flag,
dpsir_ylm_x.ptr_2D, dpsix_vlbr3.ptr_2D, pvpR_in);
diff --git a/source/module_gint/grid_technique.cpp b/source/module_gint/grid_technique.cpp
index 58c2337c48..2febd9dfcb 100644
--- a/source/module_gint/grid_technique.cpp
+++ b/source/module_gint/grid_technique.cpp
@@ -57,7 +57,7 @@ Grid_Technique::~Grid_Technique()
}
-// This function is called in LOOP_ions.cpp
+// This function is called in esolver_ks_lcao_elec.cpp
// after the orbital information has been read,
// this function control the routinue to generate
// grid technique parameters.
diff --git a/source/module_hamilt/hamilt.h b/source/module_hamilt/hamilt.h
index 487ced4528..3ff6d03a2c 100644
--- a/source/module_hamilt/hamilt.h
+++ b/source/module_hamilt/hamilt.h
@@ -34,7 +34,7 @@ class Hamilt
int non_first_scf=0;
// first node operator, add operations from each operators
- Operator* ops = nullptr;
+ Operator>* ops = nullptr;
};
} // namespace hamilt
diff --git a/source/module_hamilt/hamilt_pw.cpp b/source/module_hamilt/hamilt_pw.cpp
index 30d055397a..d2876c8c95 100644
--- a/source/module_hamilt/hamilt_pw.cpp
+++ b/source/module_hamilt/hamilt_pw.cpp
@@ -25,7 +25,7 @@ HamiltPW::HamiltPW()
if (GlobalV::T_IN_H)
{
- Operator* ekinetic = new Ekinetic(
+ Operator>* ekinetic = new Ekinetic(
tpiba2,
gk2,
GlobalC::wfcpw->npwk_max
@@ -41,7 +41,7 @@ HamiltPW::HamiltPW()
}
if (GlobalV::VL_IN_H)
{
- Operator* veff = new Veff(
+ Operator>* veff = new Veff(
isk,
&(GlobalC::pot.vr_eff),
GlobalC::wfcpw
@@ -57,7 +57,7 @@ HamiltPW::HamiltPW()
}
if (GlobalV::VNL_IN_H)
{
- Operator* nonlocal = new Nonlocal(
+ Operator>* nonlocal = new Nonlocal(
isk,
&GlobalC::ppcell,
&GlobalC::ucell
@@ -71,7 +71,7 @@ HamiltPW::HamiltPW()
this->ops->add(nonlocal);
}
}
- Operator* meta = new Meta(
+ Operator>* meta = new Meta(
tpiba,
isk,
&GlobalC::pot.vofk,
diff --git a/source/module_hamilt/ks_pw/ekinetic_pw.cpp b/source/module_hamilt/ks_pw/ekinetic_pw.cpp
index 062ed1a722..ac43a61129 100644
--- a/source/module_hamilt/ks_pw/ekinetic_pw.cpp
+++ b/source/module_hamilt/ks_pw/ekinetic_pw.cpp
@@ -6,9 +6,6 @@
namespace hamilt
{
-template class Ekinetic;
-
-template<>
Ekinetic::Ekinetic(
double tpiba2_in,
const double* gk2_in,
@@ -26,7 +23,6 @@ Ekinetic::Ekinetic(
}
}
-template<>
void Ekinetic::act
(
const psi::Psi> *psi_in,
diff --git a/source/module_hamilt/ks_pw/ekinetic_pw.h b/source/module_hamilt/ks_pw/ekinetic_pw.h
index d92b056096..e6846fb62e 100644
--- a/source/module_hamilt/ks_pw/ekinetic_pw.h
+++ b/source/module_hamilt/ks_pw/ekinetic_pw.h
@@ -6,8 +6,16 @@
namespace hamilt
{
-template
-class Ekinetic : public T
+#ifndef __EKINETICTEMPLATE
+#define __EKINETICTEMPLATE
+
+template class Ekinetic : public T
+{};
+
+#endif
+
+template<>
+class Ekinetic : public OperatorPW
{
public:
Ekinetic(
diff --git a/source/module_hamilt/ks_pw/meta_pw.cpp b/source/module_hamilt/ks_pw/meta_pw.cpp
index c0274ca7bb..4362f3eeb2 100644
--- a/source/module_hamilt/ks_pw/meta_pw.cpp
+++ b/source/module_hamilt/ks_pw/meta_pw.cpp
@@ -10,9 +10,6 @@
namespace hamilt
{
-template class Meta;
-
-template<>
Meta::Meta(
double tpiba_in,
const int* isk_in,
@@ -31,7 +28,6 @@ Meta::Meta(
}
}
-template<>
void Meta::act
(
const psi::Psi> *psi_in,
@@ -65,11 +61,13 @@ void Meta::act
}
wfcpw->recip2real(porter, porter, ik);
-
- const double* pvk = &(this->vk[0](current_spin, 0));
- for (int ir = 0; ir < this->vk->nc; ir++)
+ if(this->vk->nc != 0)
{
- porter[ir] *= pvk[ir];
+ const double* pvk = &(this->vk[0](current_spin, 0));
+ for (int ir = 0; ir < this->vk->nc; ir++)
+ {
+ porter[ir] *= pvk[ir];
+ }
}
wfcpw->real2recip(porter, porter, ik);
diff --git a/source/module_hamilt/ks_pw/meta_pw.h b/source/module_hamilt/ks_pw/meta_pw.h
index 5a25d17c8e..030b61b769 100644
--- a/source/module_hamilt/ks_pw/meta_pw.h
+++ b/source/module_hamilt/ks_pw/meta_pw.h
@@ -8,8 +8,16 @@
namespace hamilt
{
-template
-class Meta : public T
+#ifndef __METATEMPLATE
+#define __METATEMPLATE
+
+template class Meta : public T
+{};
+
+#endif
+
+template<>
+class Meta : public OperatorPW
{
public:
Meta(
diff --git a/source/module_hamilt/ks_pw/nonlocal_pw.cpp b/source/module_hamilt/ks_pw/nonlocal_pw.cpp
index b065fed057..0858668c27 100644
--- a/source/module_hamilt/ks_pw/nonlocal_pw.cpp
+++ b/source/module_hamilt/ks_pw/nonlocal_pw.cpp
@@ -10,9 +10,6 @@
namespace hamilt
{
-template class Nonlocal;
-
-template<>
Nonlocal::Nonlocal
(
const int* isk_in,
@@ -30,7 +27,6 @@ Nonlocal::Nonlocal
}
}
-template<>
void Nonlocal::init(const int ik_in)
{
this->ik = ik_in;
@@ -49,7 +45,6 @@ void Nonlocal::init(const int ik_in)
//--------------------------------------------------------------------------
// this function sum up each non-local pseudopotential located on each atom,
//--------------------------------------------------------------------------
-template<>
void Nonlocal::add_nonlocal_pp(std::complex *hpsi_in, const std::complex *becp, const int m) const
{
ModuleBase::timer::tick("Nonlocal", "add_nonlocal_pp");
@@ -170,7 +165,6 @@ void Nonlocal::add_nonlocal_pp(std::complex *hpsi_in, const
return;
}
-template<>
void Nonlocal::act
(
const psi::Psi> *psi_in,
diff --git a/source/module_hamilt/ks_pw/nonlocal_pw.h b/source/module_hamilt/ks_pw/nonlocal_pw.h
index 2b57f611cc..c76978adf6 100644
--- a/source/module_hamilt/ks_pw/nonlocal_pw.h
+++ b/source/module_hamilt/ks_pw/nonlocal_pw.h
@@ -10,8 +10,16 @@
namespace hamilt
{
-template
-class Nonlocal : public T
+#ifndef __NONLOCALTEMPLATE
+#define __NONLOCALTEMPLATE
+
+template class Nonlocal : public T
+{};
+
+#endif
+
+template<>
+class Nonlocal : public OperatorPW
{
public:
Nonlocal(
diff --git a/source/module_hamilt/ks_pw/operator_pw.h b/source/module_hamilt/ks_pw/operator_pw.h
index 1ecc0c8cc8..9ecaeea7ac 100644
--- a/source/module_hamilt/ks_pw/operator_pw.h
+++ b/source/module_hamilt/ks_pw/operator_pw.h
@@ -6,17 +6,18 @@
namespace hamilt
{
-class OperatorPW : public Operator
+class OperatorPW : public Operator>
{
public:
virtual ~OperatorPW(){};
//in PW code, different operators donate hPsi independently
//run this->act function for the first operator and run all act() for other nodes in chain table
- virtual hpsi_info hPsi(const hpsi_info& input)const
+ virtual hpsi_info hPsi(hpsi_info& input)const
{
ModuleBase::timer::tick("OperatorPW", "hPsi");
- std::tuple*, int> psi_info = std::get<0>(input)->to_range(std::get<1>(input));
+ auto psi_input = std::get<0>(input);
+ std::tuple*, int> psi_info = psi_input->to_range(std::get<1>(input));
int n_npwx = std::get<1>(psi_info);
std::complex *tmhpsi = this->get_hpsi(input);
@@ -27,20 +28,25 @@ class OperatorPW : public Operator
ModuleBase::WARNING_QUIT("OperatorPW", "please choose correct range of psi for hPsi()!");
}
- this->act(std::get<0>(input), n_npwx, tmpsi_in, tmhpsi);
+ this->act(psi_input, n_npwx, tmpsi_in, tmhpsi);
OperatorPW* node((OperatorPW*)this->next_op);
while(node != nullptr)
{
- node->act(std::get<0>(input), n_npwx, tmpsi_in, tmhpsi);
+ node->act(psi_input, n_npwx, tmpsi_in, tmhpsi);
node = (OperatorPW*)(node->next_op);
}
- //during recursive call of hPsi, delete the input psi
- if(this->recursive) delete std::get<0>(input);
-
ModuleBase::timer::tick("OperatorPW", "hPsi");
- return hpsi_info(this->hpsi, psi::Range(1, 0, 0, n_npwx/std::get<0>(input)->npol));
+ //if in_place, copy temporary hpsi to target hpsi_pointer, then delete hpsi and new a wrapper for return
+ std::complex* hpsi_pointer = std::get<2>(input);
+ if(this->in_place)
+ {
+ ModuleBase::GlobalFunc::COPYARRAY(this->hpsi->get_pointer(), hpsi_pointer, this->hpsi->size());
+ delete this->hpsi;
+ this->hpsi = new psi::Psi>(hpsi_pointer, *psi_input, 1, n_npwx/psi_input->npol);
+ }
+ return hpsi_info(this->hpsi, psi::Range(1, 0, 0, n_npwx/psi_input->npol), hpsi_pointer);
}
//main function which should be modified in Operator for PW base
diff --git a/source/module_hamilt/ks_pw/veff_pw.cpp b/source/module_hamilt/ks_pw/veff_pw.cpp
index ade8ddeaa1..6eca8d5b11 100644
--- a/source/module_hamilt/ks_pw/veff_pw.cpp
+++ b/source/module_hamilt/ks_pw/veff_pw.cpp
@@ -7,9 +7,6 @@
namespace hamilt
{
-template class Veff;
-
-template<>
Veff::Veff(
const int* isk_in,
const ModuleBase::matrix* veff_in,
@@ -26,7 +23,6 @@ Veff::Veff(
}
}
-template<>
void Veff::act
(
const psi::Psi> *psi_in,
@@ -46,38 +42,47 @@ void Veff::act
{
if (this->npol == 1)
{
- const double* current_veff = &(this->veff[0](current_spin, 0));
wfcpw->recip2real(tmpsi_in, porter, ik);
- for (int ir = 0; ir < this->veff->nc; ++ir)
+ // NOTICE: when MPI threads are larger than number of Z grids
+ // veff would contain nothing, and nothing should be done in real space
+ // but the 3DFFT can not be skipped, it will cause hanging
+ if(this->veff->nc != 0)
{
- porter[ir] *= current_veff[ir];
+ const double* current_veff = &(this->veff[0](current_spin, 0));
+ for (int ir = 0; ir < this->veff->nc; ++ir)
+ {
+ porter[ir] *= current_veff[ir];
+ }
}
wfcpw->real2recip(porter, tmhpsi, ik, true);
}
else
{
- const double* current_veff[4];
- for(int is=0;is<4;is++)
- {
- current_veff[is] = &(this->veff[0](is, 0));
- }
std::complex *porter1 = new std::complex[wfcpw->nmaxgr];
// fft to real space and doing things.
wfcpw->recip2real(tmpsi_in, porter, ik);
wfcpw->recip2real(tmpsi_in + this->max_npw, porter1, ik);
std::complex sup, sdown;
- for (int ir = 0; ir < this->veff->nc; ir++)
+ if(this->veff->nc != 0)
{
- sup = porter[ir] * (current_veff[0][ir] + current_veff[3][ir])
- + porter1[ir]
- * (current_veff[1][ir]
- - std::complex(0.0, 1.0) * current_veff[2][ir]);
- sdown = porter1[ir] * (current_veff[0][ir] - current_veff[3][ir])
- + porter[ir]
- * (current_veff[1][ir]
- + std::complex(0.0, 1.0) * current_veff[2][ir]);
- porter[ir] = sup;
- porter1[ir] = sdown;
+ const double* current_veff[4];
+ for(int is=0;is<4;is++)
+ {
+ current_veff[is] = &(this->veff[0](is, 0));
+ }
+ for (int ir = 0; ir < this->veff->nc; ir++)
+ {
+ sup = porter[ir] * (current_veff[0][ir] + current_veff[3][ir])
+ + porter1[ir]
+ * (current_veff[1][ir]
+ - std::complex(0.0, 1.0) * current_veff[2][ir]);
+ sdown = porter1[ir] * (current_veff[0][ir] - current_veff[3][ir])
+ + porter[ir]
+ * (current_veff[1][ir]
+ + std::complex(0.0, 1.0) * current_veff[2][ir]);
+ porter[ir] = sup;
+ porter1[ir] = sdown;
+ }
}
// (3) fft back to G space.
wfcpw->real2recip(porter, tmhpsi, this->ik, true);
diff --git a/source/module_hamilt/ks_pw/veff_pw.h b/source/module_hamilt/ks_pw/veff_pw.h
index 978689f4d5..5008eaef4e 100644
--- a/source/module_hamilt/ks_pw/veff_pw.h
+++ b/source/module_hamilt/ks_pw/veff_pw.h
@@ -8,8 +8,16 @@
namespace hamilt
{
-template
-class Veff : public T
+#ifndef __VEFFTEMPLATE
+#define __VEFFTEMPLATE
+
+template class Veff : public T
+{};
+
+#endif
+
+template<>
+class Veff : public OperatorPW
{
public:
Veff(
diff --git a/source/module_hamilt/operator.h b/source/module_hamilt/operator.h
index a5d4aa1967..044fc8489b 100644
--- a/source/module_hamilt/operator.h
+++ b/source/module_hamilt/operator.h
@@ -4,10 +4,16 @@
#include
#include "module_psi/psi.h"
#include "module_base/global_function.h"
+#include "module_base/tool_quit.h"
namespace hamilt
{
+// Basic class for operator module,
+// it is designed for "O|psi>" and ""
+// Operator "O" might have several different types, which should be calculated one by one.
+// In basic class , function add() is designed for combine all operators together with a chain.
+template
class Operator
{
public:
@@ -25,11 +31,15 @@ class Operator
}
}
- typedef std::tuple>*, const psi::Range> hpsi_info;
- virtual hpsi_info hPsi(const hpsi_info& input)const {return hpsi_info(nullptr, 0);}
-
- virtual void act(std::complex *hk_matrix)const {return;}
- virtual void act(double *hk_matrix)const {return;}
+ //this is the core function for Operator
+ // do H|psi> from input |psi> ,
+ // output of hpsi would be first member of the returned tuple
+ typedef std::tuple*, const psi::Range, T*> hpsi_info;
+ virtual hpsi_info hPsi(hpsi_info& input)const
+ {
+ ModuleBase::WARNING_QUIT("Operator::hPsi", "hPsi error!");
+ return hpsi_info(nullptr, 0, nullptr);
+ }
virtual void init(const int ik_in)
{
@@ -60,39 +70,48 @@ class Operator
protected:
int ik = 0;
- mutable bool recursive = false;
+ mutable bool in_place = false;
//calculation type, only different type can be in main chain table
int cal_type = 0;
Operator* next_op = nullptr;
//if this Operator is first node in chain table, hpsi would not be empty
- mutable psi::Psi>* hpsi = nullptr;
+ mutable psi::Psi* hpsi = nullptr;
- std::complex* get_hpsi(const hpsi_info& info)const
+ /*This function would analyze hpsi_info and choose how to arrange hpsi storage
+ In hpsi_info, if the third parameter hpsi_pointer is set, which indicates memory of hpsi is arranged by developer;
+ if hpsi_pointer is not set(nullptr), which indicates memory of hpsi is arranged by Operator, this case is rare.
+ two cases would occurred:
+ 1. hpsi_pointer != nullptr && psi_pointer == hpsi_pointer , psi would be replaced by hpsi, hpsi need a temporary memory
+ 2. hpsi_pointer != nullptr && psi_pointer != hpsi_pointer , this is the commonly case
+ */
+ T* get_hpsi(const hpsi_info& info)const
{
const int nbands_range = (std::get<1>(info).range_2 - std::get<1>(info).range_1 + 1);
- //recursive call of hPsi, hpsi inputs as new psi,
+ //in_place call of hPsi, hpsi inputs as new psi,
//create a new hpsi and delete old hpsi later
- if(this->hpsi != std::get<0>(info) )
+ T* hpsi_pointer = std::get<2>(info);
+ const T* psi_pointer = std::get<0>(info)->get_pointer();
+ if(!hpsi_pointer)
{
- this->recursive = false;
- if(this->hpsi != nullptr)
- {
- delete this->hpsi;
- }
+ ModuleBase::WARNING_QUIT("Operator::hPsi", "hpsi_pointer can not be nullptr");
+ }
+ else if(hpsi_pointer == psi_pointer)
+ {
+ this->in_place = true;
+ this->hpsi = new psi::Psi(std::get<0>(info)[0], 1, nbands_range);
}
else
{
- this->recursive = true;
+ this->in_place = false;
+ this->hpsi = new psi::Psi(hpsi_pointer, std::get<0>(info)[0], 1, nbands_range);
}
- //create a new hpsi
- this->hpsi = new psi::Psi>(std::get<0>(info)[0], 1, nbands_range);
- std::complex* pointer_hpsi = this->hpsi->get_pointer();
+ hpsi_pointer = this->hpsi->get_pointer();
size_t total_hpsi_size = nbands_range * this->hpsi->get_nbasis();
- ModuleBase::GlobalFunc::ZEROS(pointer_hpsi, total_hpsi_size);
- return pointer_hpsi;
+ ModuleBase::GlobalFunc::ZEROS(hpsi_pointer, total_hpsi_size);
+ return hpsi_pointer;
}
};
diff --git a/source/module_hsolver/diago_cg.cpp b/source/module_hsolver/diago_cg.cpp
index 7388c38da5..9235cca5ef 100644
--- a/source/module_hsolver/diago_cg.cpp
+++ b/source/module_hsolver/diago_cg.cpp
@@ -10,7 +10,7 @@
namespace hsolver
{
-typedef hamilt::Operator::hpsi_info hp_info;
+typedef hamilt::Operator>::hpsi_info hp_info;
DiagoCG::DiagoCG(const double *precondition_in)
{
@@ -48,18 +48,18 @@ void DiagoCG::diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &
// Works for generalized eigenvalue problem (US pseudopotentials) as well
//-------------------------------------------------------------------
this->phi_m = new psi::Psi>(phi, 1, 1);
- this->hphi.resize(this->dim, ModuleBase::ZERO);
- this->sphi.resize(this->dim, ModuleBase::ZERO);
+ this->hphi.resize(this->dmx, ModuleBase::ZERO);
+ this->sphi.resize(this->dmx, ModuleBase::ZERO);
this->cg = new psi::Psi>(phi, 1, 1);
- this->scg.resize(this->dim, ModuleBase::ZERO);
- this->pphi.resize(this->dim, ModuleBase::ZERO);
+ this->scg.resize(this->dmx, ModuleBase::ZERO);
+ this->pphi.resize(this->dmx, ModuleBase::ZERO);
//in band_by_band CG method, only the first band in phi_m would be calculated
psi::Range cg_hpsi_range(0);
- this->gradient.resize(this->dim, ModuleBase::ZERO);
- this->g0.resize(this->dim, ModuleBase::ZERO);
+ this->gradient.resize(this->dmx, ModuleBase::ZERO);
+ this->g0.resize(this->dmx, ModuleBase::ZERO);
this->lagrange.resize(this->n_band, ModuleBase::ZERO);
for (int m = 0; m < this->n_band; m++)
@@ -79,9 +79,8 @@ void DiagoCG::diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &
//do hPsi, actually the result of hpsi stored in Operator,
//the necessary of copying operation should be checked later
- hp_info cg_hpsi_in(this->phi_m, cg_hpsi_range);
- const std::complex* hpsi_out = std::get<0>(phm_in->ops->hPsi(cg_hpsi_in))->get_pointer();
- ModuleBase::GlobalFunc::COPYARRAY(hpsi_out, this->hphi.data(), this->dim);
+ hp_info cg_hpsi_in(this->phi_m, cg_hpsi_range, this->hphi.data());
+ phm_in->ops->hPsi(cg_hpsi_in);
this->eigenvalue[m] = ModuleBase::GlobalFunc::ddot_real(this->dim, this->phi_m->get_pointer(), this->hphi.data());
@@ -96,9 +95,9 @@ void DiagoCG::diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &
this->orthogonal_gradient(phm_in, phi, m);
this->calculate_gamma_cg(iter, gg_last, cg_norm, theta);
- hp_info cg_hpsi_in(this->cg, cg_hpsi_range);
- const std::complex* cg_hpsi = std::get<0>(phm_in->ops->hPsi(cg_hpsi_in))->get_pointer();
- ModuleBase::GlobalFunc::COPYARRAY(cg_hpsi, this->pphi.data(), this->dim);
+ hp_info cg_hpsi_in(this->cg, cg_hpsi_range, this->pphi.data());
+ phm_in->ops->hPsi(cg_hpsi_in);
+
phm_in->sPsi(this->cg->get_pointer(), this->scg.data(), (size_t)this->dim);
converged = this->update_psi(cg_norm, theta, this->eigenvalue[m]);
diff --git a/source/module_hsolver/diago_david.cpp b/source/module_hsolver/diago_david.cpp
index be59f37dde..b36b370f62 100644
--- a/source/module_hsolver/diago_david.cpp
+++ b/source/module_hsolver/diago_david.cpp
@@ -2,13 +2,14 @@
#include "diago_iter_assist.h"
#include "module_base/constants.h"
+#include "module_base/blas_connector.h"
#include "module_base/lapack_connector.h"
#include "module_base/timer.h"
#include "src_parallel/parallel_reduce.h"
namespace hsolver
{
-typedef hamilt::Operator::hpsi_info hp_info;
+typedef hamilt::Operator>::hpsi_info hp_info;
int DiagoDavid::PW_DIAG_NDIM = 4;
@@ -80,13 +81,13 @@ void DiagoDavid::diag_mock(hamilt::Hamilt* phm_in, psi::Psi
//phm_in->sPsi(psi_m.data(), spsi.data(), (size_t)dim);
this->SchmitOrth(
- dim,
- nband,
- m,
- basis,
+ dim,
+ nband,
+ m,
+ basis,
sp,
- &lagrange_matrix(m, 0),
- pre_matrix_mm_m[m],
+ &lagrange_matrix(m, 0),
+ pre_matrix_mm_m[m],
pre_matrix_mv_m[m]
);
phm_in->sPsi(&basis(m, 0), &sp(m, 0), (size_t)dim);
@@ -104,9 +105,8 @@ void DiagoDavid::diag_mock(hamilt::Hamilt* phm_in, psi::Psi
}*/
}
//end of SchmitOrth and calculate H|psi>
- hp_info dav_hpsi_in(&basis, psi::Range(1, 0, 0, nband-1));
- auto hp_psi = std::get<0>(phm_in->ops->hPsi(dav_hpsi_in));
- ModuleBase::GlobalFunc::COPYARRAY(hp_psi->get_pointer(), &hp(0, 0), hp_psi->get_nbasis() * nband);
+ hp_info dav_hpsi_in(&basis, psi::Range(1, 0, 0, nband-1), &hp(0, 0));
+ phm_in->ops->hPsi(dav_hpsi_in);
hc.zero_out();
sc.zero_out();
@@ -343,7 +343,7 @@ void DiagoDavid::cal_grad(hamilt::Hamilt* phm_in,
{
phm_in->sPsi(&basis(nbase + m, 0), &sp(nbase + m, 0), (size_t)npw);
}
- //first nbase bands psi* dot notconv bands spsi to prepare lagrange_matrix
+ //first nbase bands psi* dot notconv bands spsi to prepare lagrange_matrix
trans = 'C';
transb = 'N';
//calculate the square matrix for future lagranges
@@ -367,22 +367,22 @@ void DiagoDavid::cal_grad(hamilt::Hamilt* phm_in,
spsi = &sp(nbase + m, 0);
this->SchmitOrth(
- npw,
- nbase + notconv,
- nbase + m,
- basis,
- sp,
+ npw,
+ nbase + notconv,
+ nbase + m,
+ basis,
+ sp,
&lagrange_matrix(m, 0),
- pre_matrix_mm_m[m],
+ pre_matrix_mm_m[m],
pre_matrix_mv_m[m]
);
phm_in->sPsi(ppsi, spsi, (size_t)npw);
}
- hp_info dav_hpsi_in(&basis, psi::Range(1, 0, nbase, nbase + notconv-1));
- auto hp_psi = std::get<0>(phm_in->ops->hPsi(dav_hpsi_in));
- ModuleBase::GlobalFunc::COPYARRAY(hp_psi->get_pointer(), &hp(nbase, 0), hp_psi->get_nbasis()*notconv);
-
+ //calculate H|psi> for not convergence bands
+ hp_info dav_hpsi_in(&basis, psi::Range(1, 0, nbase, nbase + notconv-1), &hp(nbase, 0));
+ phm_in->ops->hPsi(dav_hpsi_in);
+
ModuleBase::timer::tick("DiagoDavid", "cal_grad");
return;
}
@@ -598,7 +598,7 @@ void DiagoDavid::refresh(const int &npw,
&ModuleBase::ZERO, // belta
&basis(nband, 0), // C
&basis.get_nbasis()); // LDC: if(N) max(1, m)
-
+
/*for (int m = 0; m < nband; m++)
{
for (int j = 0; j < nbase; j++)
@@ -835,10 +835,10 @@ void DiagoDavid::planSchmitOrth(
for(int i=divide_times-1; i>=0; i--)
{
divide_points[i*2] = divide_points[i] - matrix_size;
- divide_points[i*2+1] = divide_points[i*2] + last_matrix_size;
+ divide_points[i*2+1] = divide_points[i*2] + last_matrix_size;
pre_matrix_mm_m[ divide_points[i*2] ] = matrix_size;
pre_matrix_mm_m[ divide_points[i*2+1]] = matrix_size;
- if(res_nband == matrix_size)
+ if(res_nband == matrix_size)
{
pre_matrix_mv_m[divide_points[i*2]] = 1;
pre_matrix_mv_m[divide_points[i*2+1]] = 1;
@@ -847,7 +847,7 @@ void DiagoDavid::planSchmitOrth(
{
pre_matrix_mv_m[divide_points[i*2]] = 2;
pre_matrix_mv_m[divide_points[i*2+1]] = 2;
- }
+ }
}
divide_times *= 2;
}
@@ -885,4 +885,4 @@ void DiagoDavid::diag(hamilt::Hamilt *phm_in, psi::Psi> &ps
return;
}
-} // namespace hsolver
\ No newline at end of file
+} // namespace hsolver
diff --git a/source/module_hsolver/diago_iter_assist.cpp b/source/module_hsolver/diago_iter_assist.cpp
index 696a7b3a84..e16e2c9eca 100644
--- a/source/module_hsolver/diago_iter_assist.cpp
+++ b/source/module_hsolver/diago_iter_assist.cpp
@@ -50,9 +50,14 @@ void DiagoIterAssist::diagH_subspace(hamilt::Hamilt* pHamilt,
//const std::complex *paux = aux;
const std::complex *ppsi = psi.get_pointer();
+ //allocated hpsi
+ std::vector> hpsi(psi.get_nbands() * psi.get_nbasis());
+ //do hPsi for all bands
psi::Range all_bands_range(1, psi.get_current_k(), 0, psi.get_nbands()-1);
- hamilt::Operator::hpsi_info hpsi_in(&psi, all_bands_range);
- const std::complex *aux = std::get<0>(pHamilt->ops->hPsi(hpsi_in))->get_pointer();
+ hamilt::Operator>::hpsi_info hpsi_in(&psi, all_bands_range, hpsi.data());
+ pHamilt->ops->hPsi(hpsi_in);
+ //use aux as a data pointer for hpsi
+ const std::complex *aux = hpsi.data();
char trans1 = 'C';
char trans2 = 'N';
@@ -187,9 +192,14 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* pHamilt,
ModuleBase::GlobalFunc::COPYARRAY(psi.c, psi_temp.get_pointer(), psi_temp.size());
const std::complex *ppsi = psi_temp.get_pointer();
- psi::Range all_bands_range(1, 0, 0, nstart-1);
- hamilt::Operator::hpsi_info hpsi_in(&psi_temp, all_bands_range);
- const std::complex *aux = std::get<0>(pHamilt->ops->hPsi(hpsi_in))->get_pointer();
+ //allocated hpsi
+ std::vector> hpsi(psi_temp.get_nbands() * psi_temp.get_nbasis());
+ //do hPsi for all bands
+ psi::Range all_bands_range(1, psi_temp.get_current_k(), 0, psi_temp.get_nbands()-1);
+ hamilt::Operator>::hpsi_info hpsi_in(&psi_temp, all_bands_range, hpsi.data());
+ pHamilt->ops->hPsi(hpsi_in);
+ //use aux as a data pointer for hpsi
+ const std::complex *aux = hpsi.data();
char trans1 = 'C';
char trans2 = 'N';
diff --git a/source/module_hsolver/hsolver_pw_sdft.cpp b/source/module_hsolver/hsolver_pw_sdft.cpp
index fa54151872..47f3fea54b 100644
--- a/source/module_hsolver/hsolver_pw_sdft.cpp
+++ b/source/module_hsolver/hsolver_pw_sdft.cpp
@@ -100,7 +100,7 @@ namespace hsolver
}
}
// calculate stochastic rho
- stoiter.sum_stoband(stowf,pes);
+ stoiter.sum_stoband(stowf,pes,pHamilt);
//(6) calculate the delta_harris energy
diff --git a/source/module_md/MD_func.cpp b/source/module_md/MD_func.cpp
index c8bc9bdc0b..568c9f3206 100644
--- a/source/module_md/MD_func.cpp
+++ b/source/module_md/MD_func.cpp
@@ -263,8 +263,7 @@ void MD_func::force_virial(
grid_neigh,
unit_in,
GlobalV::SEARCH_RADIUS,
- GlobalV::test_atom_input,
- INPUT.test_just_neighbor);
+ GlobalV::test_atom_input);
potential = LJ_potential::Lennard_Jones(
unit_in,
diff --git a/source/module_neighbor/sltk_atom_arrange.cpp b/source/module_neighbor/sltk_atom_arrange.cpp
index 8d6ae36f53..7be247c237 100644
--- a/source/module_neighbor/sltk_atom_arrange.cpp
+++ b/source/module_neighbor/sltk_atom_arrange.cpp
@@ -158,7 +158,6 @@ void atom_arrange::search(
}
}
ofs_in << "search neighboring atoms done." << std::endl;
- exit(0);//just test neighboring searching!
}
ModuleBase::timer::tick("atom_arrange","search");
diff --git a/source/module_psi/psi.h b/source/module_psi/psi.h
index 088756c245..84d4ab55d1 100644
--- a/source/module_psi/psi.h
+++ b/source/module_psi/psi.h
@@ -97,6 +97,23 @@ class Psi
else for(size_t index=0; indexsize();++index) psi[index] = tmp[index];
}
}
+
+ //Constructor 5: a wrapper of a data pointer, used for Operator::hPsi()
+ //in this case, fix_k can not be used
+ Psi(T* psi_pointer, const Psi& psi_in, const int nk_in, int nband_in=0)
+ {
+ assert(nk_in<=psi_in.get_nk());
+ if(nband_in == 0)
+ {
+ nband_in = psi_in.get_nbands();
+ }
+ this->ngk = psi_in.ngk;
+ this->npol = psi_in.npol;
+ this->nk = nk_in;
+ this->nbands = nband_in;
+ this->nbasis = psi_in.nbasis;
+ this->psi_current = psi_pointer;
+ }
// initialize the wavefunction coefficient
// only resize and construct function now is used
diff --git a/source/module_pw/pw_basis.cpp b/source/module_pw/pw_basis.cpp
index f6699da978..59b87476c0 100644
--- a/source/module_pw/pw_basis.cpp
+++ b/source/module_pw/pw_basis.cpp
@@ -94,9 +94,10 @@ void PW_Basis::getstartgr()
///
void PW_Basis::collect_local_pw()
{
- delete[] this->gg; this->gg = new double[this->npw];
- delete[] this->gdirect; this->gdirect = new ModuleBase::Vector3[this->npw];
- delete[] this->gcar; this->gcar = new ModuleBase::Vector3[this->npw];
+ if(this->npw <= 0) return;
+ delete[] this->gg; this->gg = new double[this->npw];
+ delete[] this->gdirect; this->gdirect = new ModuleBase::Vector3[this->npw];
+ delete[] this->gcar; this->gcar = new ModuleBase::Vector3[this->npw];
ModuleBase::Vector3 f;
for(int ig = 0 ; ig < this-> npw ; ++ig)
@@ -128,6 +129,7 @@ void PW_Basis::collect_local_pw()
///
void PW_Basis::collect_uniqgg()
{
+ if(this->npw <= 0) return;
delete[] this->ig2igg; this->ig2igg = new int [this->npw];
int *sortindex = new int [this->npw];
double *tmpgg = new double [this->npw];
diff --git a/source/module_pw/pw_basis_k.cpp b/source/module_pw/pw_basis_k.cpp
index 4b81c9b258..6358fbf3a9 100644
--- a/source/module_pw/pw_basis_k.cpp
+++ b/source/module_pw/pw_basis_k.cpp
@@ -81,17 +81,16 @@ void PW_Basis_K::setupIndGk()
}
}
this->npwk[ik] = ng;
- if(ng == 0)
- {
- std::cout<<"Some proc has no plane waves. You can reduce the number of proc to avoid waste!"<npwk_max < ng)
{
this->npwk_max = ng;
}
}
+
//get igl2isz_k and igl2ig_k
+ if(this->npwk_max <= 0) return;
delete[] igl2isz_k; this->igl2isz_k = new int [this->nks * this->npwk_max];
delete[] igl2ig_k; this->igl2ig_k = new int [this->nks * this->npwk_max];
for (int ik = 0; ik < this->nks; ik++)
@@ -133,6 +132,7 @@ void PW_Basis_K::setuptransform()
void PW_Basis_K::collect_local_pw()
{
+ if(this->npwk_max <= 0) return;
delete[] gk2;
delete[] gcar;
this->gk2 = new double[this->npwk_max * this->nks];
diff --git a/source/module_pw/pw_distributeg.cpp b/source/module_pw/pw_distributeg.cpp
index e3686f5fff..8fef054cd6 100644
--- a/source/module_pw/pw_distributeg.cpp
+++ b/source/module_pw/pw_distributeg.cpp
@@ -25,6 +25,7 @@ void PW_Basis::distribute_g()
{
ModuleBase::WARNING_QUIT("divide", "No such division type.");
}
+ ModuleBase::CHECK_WARNING_QUIT((this->npw == 0), "pw_distributeg.cpp", "Current core has no plane waves! Please reduce the cores.");
ModuleBase::timer::tick(this->classname, "distributeg");
return;
}
diff --git a/source/src_ions/CMakeLists.txt b/source/module_relaxation/CMakeLists.txt
similarity index 90%
rename from source/src_ions/CMakeLists.txt
rename to source/module_relaxation/CMakeLists.txt
index 175f670bc5..835d3e68fa 100644
--- a/source/src_ions/CMakeLists.txt
+++ b/source/module_relaxation/CMakeLists.txt
@@ -1,7 +1,6 @@
add_library(
- ions
+ relax
OBJECT
- Cell_PW.cpp
bfgs_basic.cpp
ions.cpp
ions_move_basic.cpp
@@ -13,4 +12,5 @@ add_library(
lattice_change_cg.cpp
lattice_change_methods.cpp
variable_cell.cpp
+ relaxation.cpp
)
diff --git a/source/src_ions/bfgs_basic.cpp b/source/module_relaxation/bfgs_basic.cpp
similarity index 100%
rename from source/src_ions/bfgs_basic.cpp
rename to source/module_relaxation/bfgs_basic.cpp
diff --git a/source/src_ions/bfgs_basic.h b/source/module_relaxation/bfgs_basic.h
similarity index 100%
rename from source/src_ions/bfgs_basic.h
rename to source/module_relaxation/bfgs_basic.h
diff --git a/source/module_relaxation/ions.cpp b/source/module_relaxation/ions.cpp
new file mode 100644
index 0000000000..faba21f59d
--- /dev/null
+++ b/source/module_relaxation/ions.cpp
@@ -0,0 +1,114 @@
+#include "ions.h"
+#include "../src_pw/global.h" // use chr.
+#include "../src_io/print_info.h"
+#include "variable_cell.h" // mohan add 2021-02-01
+#include "src_io/write_wfc_realspace.h"
+
+void Ions::opt_ions(ModuleESolver::ESolver *p_esolver)
+{
+ ModuleBase::TITLE("Ions","opt_ions");
+ ModuleBase::timer::tick("Ions","opt_ions");
+
+ if(GlobalV::OUT_LEVEL=="i")
+ {
+ std::cout << std::setprecision(12);
+ std::cout<< " " << std::setw(7)<< "ISTEP"
+ <istep = 1;
+ int force_step = 1; // pengfei Li 2018-05-14
+ int stress_step = 1;
+ bool stop= false;
+
+ while(istep <= GlobalV::RELAX_NMAX && !stop)
+ {
+ time_t estart = time(NULL);
+
+ if(GlobalV::OUT_LEVEL=="ie")
+ {
+ Print_Info::print_screen(stress_step, force_step, istep);
+ }
+
+ // mohan added eiter to count for the electron iteration number, 2021-01-28
+ p_esolver->Run(istep-1,GlobalC::ucell);
+
+ time_t eend = time(NULL);
+ time_t fstart = time(NULL);
+
+ if (GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax" || GlobalV::CALCULATION.substr(0,3)=="sto")
+ {
+ //I'm considering putting force and stress
+ //as part of ucell and use ucell to pass information
+ //back and forth between esolver and relaxation
+ //but I'll use force and stress explicitly here for now
+
+ //calculate and gather all parts of total ionic forces
+ ModuleBase::matrix force;
+ if(GlobalV::CAL_FORCE)
+ {
+ p_esolver->cal_Force(force);
+ }
+ //calculate and gather all parts of stress
+ ModuleBase::matrix stress;
+ if(GlobalV::CAL_STRESS)
+ {
+ p_esolver->cal_Stress(stress);
+ }
+ stop = this->relaxation(force, stress, istep, force_step, stress_step); // pengfei Li 2018-05-14
+ }
+ time_t fend = time(NULL);
+
+ if(GlobalV::OUT_LEVEL=="i")
+ {
+ double etime_min = difftime(eend, estart)/60.0;
+ double ftime_min = difftime(fend, fstart)/60.0;
+ std::stringstream ss;
+ ss << GlobalV::RELAX_METHOD << istep;
+
+ std::cout << " " << std::setw(7) << ss.str()
+ << std::setw(5) << p_esolver->getniter()
+ << std::setw(15) << std::setprecision(6) << GlobalC::en.etot * ModuleBase::Ry_to_eV
+ << std::setw(15) << IMM.get_ediff() * ModuleBase::Ry_to_eV
+ << std::setprecision(3)
+ << std::setw(15) << IMM.get_largest_grad() * ModuleBase::Ry_to_eV / 0.529177
+ << std::setw(15) << IMM.get_trust_radius()
+ << std::setw(8) << IMM.get_update_iter()
+ << std::setprecision(2) << std::setw(11) << etime_min
+ << std::setw(11) << ftime_min << std::endl;
+ }
+
+ ++istep;
+
+ }
+
+ if(GlobalV::OUT_LEVEL=="i")
+ {
+ std::cout << " ION DYNAMICS FINISHED :)" << std::endl;
+ }
+
+ ModuleBase::timer::tick("Ions","opt_ions_pw");
+ return;
+}
\ No newline at end of file
diff --git a/source/src_ions/ions.h b/source/module_relaxation/ions.h
similarity index 64%
rename from source/src_ions/ions.h
rename to source/module_relaxation/ions.h
index 4dcec29320..6bc1b0591a 100644
--- a/source/src_ions/ions.h
+++ b/source/module_relaxation/ions.h
@@ -10,6 +10,12 @@
#include "lattice_change_methods.h"
#include "module_esolver/esolver.h"
+
+//The workflow opt_ions should be moved outside module_relaxation
+//since the latter is intended to perform the sole task of
+//creating the next step structure based on force and stress
+//according to some relaxation algorithm
+//However, it will remain this way until the ucell class and MD module are sorted out
class Ions
{
@@ -18,7 +24,7 @@ class Ions
Ions(){};
~Ions(){};
- void opt_ions_pw(ModuleESolver::ESolver *p_esolver);
+ void opt_ions(ModuleESolver::ESolver *p_esolver);
private:
@@ -33,20 +39,16 @@ class Ions
//MD md; //mohan add 2011-11-07
- Charge_Extra CE;
-
Lattice_Change_Methods LCM;
//seperate force_stress function first
- bool after_scf(ModuleESolver::ESolver *p_esolver,const int &istep, int &force_step, int &stress_step);
- void gather_force_pw(ModuleESolver::ESolver *p_esolver, ModuleBase::matrix &force);
- void gather_stress_pw(ModuleESolver::ESolver *p_esolver, ModuleBase::matrix& stress);
+ bool relaxation(ModuleBase::matrix force,ModuleBase::matrix stress,const int &istep, int &force_step, int &stress_step);
bool if_do_relax();
bool if_do_cellrelax();
bool do_relax(const int& istep, int& jstep, const ModuleBase::matrix& ionic_force, const double& total_energy);
bool do_cellrelax(const int& istep, const ModuleBase::matrix& stress, const double& total_energy);
void reset_after_relax(const int& istep);
- void reset_after_cellrelax(int& force_step, int& stress_step, ModuleESolver::ESolver *p_esolver);
+ void reset_after_cellrelax(int& force_step, int& stress_step);
void update_pot(void);
diff --git a/source/src_ions/ions_move_basic.cpp b/source/module_relaxation/ions_move_basic.cpp
similarity index 100%
rename from source/src_ions/ions_move_basic.cpp
rename to source/module_relaxation/ions_move_basic.cpp
diff --git a/source/src_ions/ions_move_basic.h b/source/module_relaxation/ions_move_basic.h
similarity index 100%
rename from source/src_ions/ions_move_basic.h
rename to source/module_relaxation/ions_move_basic.h
diff --git a/source/src_ions/ions_move_bfgs.cpp b/source/module_relaxation/ions_move_bfgs.cpp
similarity index 100%
rename from source/src_ions/ions_move_bfgs.cpp
rename to source/module_relaxation/ions_move_bfgs.cpp
diff --git a/source/src_ions/ions_move_bfgs.h b/source/module_relaxation/ions_move_bfgs.h
similarity index 100%
rename from source/src_ions/ions_move_bfgs.h
rename to source/module_relaxation/ions_move_bfgs.h
diff --git a/source/src_ions/ions_move_cg.cpp b/source/module_relaxation/ions_move_cg.cpp
similarity index 100%
rename from source/src_ions/ions_move_cg.cpp
rename to source/module_relaxation/ions_move_cg.cpp
diff --git a/source/src_ions/ions_move_cg.h b/source/module_relaxation/ions_move_cg.h
similarity index 100%
rename from source/src_ions/ions_move_cg.h
rename to source/module_relaxation/ions_move_cg.h
diff --git a/source/src_ions/ions_move_methods.cpp b/source/module_relaxation/ions_move_methods.cpp
similarity index 100%
rename from source/src_ions/ions_move_methods.cpp
rename to source/module_relaxation/ions_move_methods.cpp
diff --git a/source/src_ions/ions_move_methods.h b/source/module_relaxation/ions_move_methods.h
similarity index 100%
rename from source/src_ions/ions_move_methods.h
rename to source/module_relaxation/ions_move_methods.h
diff --git a/source/src_ions/ions_move_sd.cpp b/source/module_relaxation/ions_move_sd.cpp
similarity index 100%
rename from source/src_ions/ions_move_sd.cpp
rename to source/module_relaxation/ions_move_sd.cpp
diff --git a/source/src_ions/ions_move_sd.h b/source/module_relaxation/ions_move_sd.h
similarity index 100%
rename from source/src_ions/ions_move_sd.h
rename to source/module_relaxation/ions_move_sd.h
diff --git a/source/src_ions/lattice_change_basic.cpp b/source/module_relaxation/lattice_change_basic.cpp
similarity index 100%
rename from source/src_ions/lattice_change_basic.cpp
rename to source/module_relaxation/lattice_change_basic.cpp
diff --git a/source/src_ions/lattice_change_basic.h b/source/module_relaxation/lattice_change_basic.h
similarity index 100%
rename from source/src_ions/lattice_change_basic.h
rename to source/module_relaxation/lattice_change_basic.h
diff --git a/source/src_ions/lattice_change_cg.cpp b/source/module_relaxation/lattice_change_cg.cpp
similarity index 100%
rename from source/src_ions/lattice_change_cg.cpp
rename to source/module_relaxation/lattice_change_cg.cpp
diff --git a/source/src_ions/lattice_change_cg.h b/source/module_relaxation/lattice_change_cg.h
similarity index 100%
rename from source/src_ions/lattice_change_cg.h
rename to source/module_relaxation/lattice_change_cg.h
diff --git a/source/src_ions/lattice_change_methods.cpp b/source/module_relaxation/lattice_change_methods.cpp
similarity index 100%
rename from source/src_ions/lattice_change_methods.cpp
rename to source/module_relaxation/lattice_change_methods.cpp
diff --git a/source/src_ions/lattice_change_methods.h b/source/module_relaxation/lattice_change_methods.h
similarity index 100%
rename from source/src_ions/lattice_change_methods.h
rename to source/module_relaxation/lattice_change_methods.h
diff --git a/source/module_relaxation/relaxation.cpp b/source/module_relaxation/relaxation.cpp
new file mode 100644
index 0000000000..1a26c9c4a6
--- /dev/null
+++ b/source/module_relaxation/relaxation.cpp
@@ -0,0 +1,124 @@
+#include "ions.h"
+#include "../src_pw/global.h" // use chr.
+#include "../src_io/print_info.h"
+#include "variable_cell.h" // mohan add 2021-02-01
+
+// The interface for relaxation
+bool Ions::relaxation(ModuleBase::matrix force, ModuleBase::matrix stress, const int &istep, int &force_step, int &stress_step)
+{
+ ModuleBase::TITLE("Ions","after_scf");
+
+ // should not do it this way, will change after the refactor of ucell class
+ GlobalC::ucell.ionic_position_updated = false;
+ GlobalC::ucell.cell_parameter_updated = false;
+
+ //stop in last step
+ if(istep==GlobalV::RELAX_NMAX)
+ {
+ return 1;
+ }
+ //choose what to do next
+ if(GlobalV::CALCULATION!="cell-relax") force_step = istep;
+ if(this->if_do_relax())
+ {
+ //do relax calculation and generate next structure
+ bool converged = 0;
+ converged = this->do_relax(istep, force_step, force, GlobalC::en.etot);
+ if(!converged)
+ {
+ this->reset_after_relax(istep);
+ GlobalC::ucell.ionic_position_updated = true;
+ return converged;
+ }
+ else if(GlobalV::CALCULATION!="cell-relax")
+ {
+ return converged;
+ }
+ }
+ if(this->if_do_cellrelax())
+ {
+ //do cell relax calculation and generate next structure
+ bool converged = 0;
+ converged = this->do_cellrelax(stress_step, stress, GlobalC::en.etot);
+ if(!converged)
+ {
+ GlobalC::ucell.cell_parameter_updated = true;
+ this->reset_after_cellrelax(force_step, stress_step);
+ }
+ return converged;
+ }
+
+ return 1;
+}
+
+bool Ions::if_do_relax()
+{
+ ModuleBase::TITLE("Ions","if_do_relax");
+ if(GlobalV::CALCULATION=="relax"||GlobalV::CALCULATION=="cell-relax")
+ {
+ if(!GlobalC::ucell.if_atoms_can_move())
+ {
+ ModuleBase::WARNING("Ions","No atom is allowed to move!");
+ return 0;
+ }
+// if(!IMM.get_converged()) return 1;
+ else
+ {
+ assert(GlobalV::CAL_FORCE==1);
+ return 1;
+ }
+ }
+ else return 0;
+}
+bool Ions::if_do_cellrelax()
+{
+ ModuleBase::TITLE("Ions","if_do_cellrelax");
+ if(GlobalV::CALCULATION=="cell-relax")
+ {
+ if(!GlobalC::ucell.if_cell_can_change())
+ {
+ ModuleBase::WARNING("Ions", "Lattice vectors are not allowed to change!");
+ return 0;
+ }
+ else if(GlobalC::ucell.if_atoms_can_move()&&!IMM.get_converged())
+ {
+ GlobalV::ofs_running<<"Note: Need to wait for atomic relaxation first!";
+ return 0;
+ }
+ else
+ {
+ assert(GlobalV::CAL_STRESS==1);
+ return 1;
+ }
+ }
+ else return 0;
+}
+bool Ions::do_relax(const int& istep, int& jstep, const ModuleBase::matrix& ionic_force, const double& total_energy)
+{
+ ModuleBase::TITLE("Ions","do_relax");
+ IMM.cal_movement(istep, jstep, ionic_force, total_energy);
+ ++jstep;
+ return IMM.get_converged();
+}
+bool Ions::do_cellrelax(const int& istep, const ModuleBase::matrix& stress, const double& total_energy)
+{
+ ModuleBase::TITLE("Ions","do_cellrelax");
+ LCM.cal_lattice_change(istep, stress, total_energy);
+ return LCM.get_converged();
+}
+void Ions::reset_after_relax(const int& istep)
+{
+ ModuleBase::TITLE("Ions","reset_after_relax");
+ GlobalV::ofs_running << " Setup the structure factor in plane wave basis." << std::endl;
+ GlobalC::sf.setup_structure_factor(&GlobalC::ucell,GlobalC::rhopw);
+}
+
+void Ions::reset_after_cellrelax(int& f_step, int& s_step)
+{
+ ModuleBase::TITLE("Ions","reset_after_cellrelax");
+ Variable_Cell::init_after_vc();
+ GlobalC::pot.init_pot(s_step, GlobalC::sf.strucFac); //LiuXh add 20180619
+
+ f_step = 1;
+ ++s_step;
+}
diff --git a/source/src_ions/variable_cell.cpp b/source/module_relaxation/variable_cell.cpp
similarity index 78%
rename from source/src_ions/variable_cell.cpp
rename to source/module_relaxation/variable_cell.cpp
index 8466b862b3..190d48d94b 100644
--- a/source/src_ions/variable_cell.cpp
+++ b/source/module_relaxation/variable_cell.cpp
@@ -5,7 +5,7 @@
Variable_Cell::Variable_Cell(){}
Variable_Cell::~Variable_Cell(){}
-void Variable_Cell::init_after_vc(ModuleESolver::ESolver *p_esolver)
+void Variable_Cell::init_after_vc()
{
ModuleBase::TITLE("Variable_Cell","init_after_vc");
@@ -18,8 +18,6 @@ void Variable_Cell::init_after_vc(ModuleESolver::ESolver *p_esolver)
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY");
}
-
-
GlobalC::kv.set_after_vc(GlobalC::symm, GlobalV::global_kpoint_card, GlobalV::NSPIN, GlobalC::ucell.G, GlobalC::ucell.latvec);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
@@ -29,18 +27,8 @@ void Variable_Cell::init_after_vc(ModuleESolver::ESolver *p_esolver)
GlobalC::rhopw->initgrids(GlobalC::ucell.lat0, GlobalC::ucell.latvec, GlobalC::rhopw->nx, GlobalC::rhopw->ny, GlobalC::rhopw->nz);
GlobalC::rhopw->collect_local_pw();
GlobalC::rhopw->collect_uniqgg();
- GlobalC::wfcpw->initgrids(GlobalC::ucell.lat0, GlobalC::ucell.latvec, GlobalC::wfcpw->nx, GlobalC::wfcpw->ny, GlobalC::wfcpw->nz);
- GlobalC::wfcpw->initparameters(false, INPUT.ecutwfc, GlobalC::kv.nks, GlobalC::kv.kvec_d.data());
- GlobalC::wfcpw->collect_local_pw();
-
GlobalC::sf.setup_structure_factor(&GlobalC::ucell,GlobalC::rhopw);
- if(GlobalV::BASIS_TYPE=="pw")
- {
- GlobalC::wf.init_after_vc(GlobalC::kv.nks, p_esolver->psi);
- GlobalC::wf.init_at_1();
- }
-
GlobalV::ofs_running << " Setup the Vl+Vh+Vxc according to new structure factor and new charge." << std::endl;
//=================================
// initalize local pseudopotential
diff --git a/source/src_ions/variable_cell.h b/source/module_relaxation/variable_cell.h
similarity index 83%
rename from source/src_ions/variable_cell.h
rename to source/module_relaxation/variable_cell.h
index 8297728002..909263b794 100644
--- a/source/src_ions/variable_cell.h
+++ b/source/module_relaxation/variable_cell.h
@@ -18,8 +18,7 @@ class Variable_Cell
Variable_Cell();
~Variable_Cell();
-
- static void init_after_vc(ModuleESolver::ESolver *p_esolver); //LiuXh add 20180515
+ static void init_after_vc(); //LiuXh add 20180515
};
diff --git a/source/module_surchem/CMakeLists.txt b/source/module_surchem/CMakeLists.txt
index 7fffa0fd44..62230dac5b 100644
--- a/source/module_surchem/CMakeLists.txt
+++ b/source/module_surchem/CMakeLists.txt
@@ -11,4 +11,5 @@ add_library(
corrected_energy.cpp
minimize_cg.cpp
efield.cpp
+ sol_force.cpp
)
\ No newline at end of file
diff --git a/source/module_surchem/H_correction_pw.cpp b/source/module_surchem/H_correction_pw.cpp
index 57cd8b5eff..6ad2b036bc 100644
--- a/source/module_surchem/H_correction_pw.cpp
+++ b/source/module_surchem/H_correction_pw.cpp
@@ -26,7 +26,7 @@ ModuleBase::matrix surchem::v_correction(const UnitCell &cell,
complex *Porter_g = new complex[rho_basis->npw];
ModuleBase::GlobalFunc::ZEROS(Porter_g, rho_basis->npw);
- GlobalC::UFFT.ToReciSpace(Porter, Porter_g, rho_basis);
+ rho_basis->real2recip(Porter, Porter_g);
complex *N = new complex[rho_basis->npw];
complex *TOTN = new complex