Fix issue #2721 #2739
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Fix issue #2721 #2739
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Fix #2721 |
dyzheng
approved these changes
Jul 25, 2023
jinzx10
approved these changes
Jul 28, 2023
denghuilu
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Aug 9, 2023
* Fix: error in specific situations refers to 2208 (deepmodeling#2742) * Test: simplify compiling ucell info in UNIT tests (deepmodeling#2747) * Paw : added accumulate_rhoij (deepmodeling#2734) * Added interface for calculation of rhoij * Added new test case * finished accumulate_rhoij, added test --------- Co-authored-by: wenfei-li <liwenfei@gmail.com> * Docs: fix dead links for vdw-d3 (deepmodeling#2741) fix deepmodeling#2711 * support reusing blacs_ctxt in Parallel_2D::set_desc (deepmodeling#2744) * Doc: add some details of UnitTest and Converge in Documentation (deepmodeling#2752) * add some details of UnitTest and Converge * Update docs/CONTRIBUTING.md Co-authored-by: Chun Cai <amoycaic@gmail.com> --------- Co-authored-by: Chun Cai <amoycaic@gmail.com> * Fix : update code for S(t+dt/2) (deepmodeling#2753) * update code for S(t+dt/2) and fix restart * update autotest * update autotest * Fix: change R in LCAO_Hamilt::calculate_HR_exx_sparse(), to alleviate the output Hexx(R) errors for few k-points (deepmodeling#2749) Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com> * Refactor: separate 2d-to-grid operation from `Local_Orbital_Charge` into an independent class `DMgamma_2dtoGrid` (deepmodeling#2748) * separate 2d-to-grid operation from Local_Orbital_Charge into an independent class * separate into new file --------- Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com> * Feature: Add a output interface for hcontainer and a sparse matrix class for CSR io (deepmodeling#2745) * Feature: Add CSR file reader classes in module_io (deepmodeling#2754) * refactor sparse_matrix class to use map * update output_hcontainer using new sparse matrix * add csr file reader * try to fix error * fix error --------- Co-authored-by: root <hongriTianqi> * Refactor(input model): create the input (deepmodeling#2671) * Refactor(input model): create the input rebuild class and function. This has no effect on the current code. Refactor deepmodeling#2549 * Refactor(input model): Fix the annotations in the last pull request. And fix a bug in unit test Refactor deepmodeling#2549 * Refactor(input model): create the input fix some compile bugs Refactor deepmodeling#2549 * fix namespace using bugs * fix some namespace using bugs * Update CMakeLists.txt fix conflict in io_print_info --------- Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: Xiaokuang Bai <baixiaokuang@gmail.com> * Fix : DeePKS for nspin = 2 and gamma point (deepmodeling#2755) * Fix : DeePKS for nspin = 2 and gamma point * Fixed cal_f_delta_gamma * fixed test --------- Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: dyzheng <zhengdy@dp.tech> * Fix issue deepmodeling#2721 (deepmodeling#2739) * Fix issue deepmodeling#2721: a correction on atom sequence check Fix issue deepmodeling#2721 * Update read_atoms.cpp * Update klist.cpp * Revert "Update klist.cpp" This reverts commit 0699982. --------- Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> * update version to v3.3.1 (deepmodeling#2766) * Update xc_functional_vxc.cpp (deepmodeling#2756) * Refactor: Two center integral implemented in module_nao (deepmodeling#2757) * add lookup function to TwoCenterTable * rabtab assumes uniform grid; table behavior change * two_center_integral initial commit * TwoCenterIntegrator implemented with test * Refactor: CubicSpline class stores derivatives instead of polynomial coefficients (deepmodeling#2772) * CubicSpline add support for derivative * function name fix * Refactor: add UnitTests and new functions and OverlapNew operator with HContainer (deepmodeling#2777) * update demo1_SR * Refactor: update demos in module_hcontainer * Test: add unit test for parallel_orbitals.cpp * update parallel_orbitals.h with get_indexes functions * Refactor: small modifies for constructor of OperatorLCAO * Refactor: update get_pointer() interface in AtomPair * Refactor: add func_folding and UnitTest * Feature: add new Operator for overlap of NAOs - OperatorNew * Fix: bug in CI * remove a useless head file in cal_dm.h (deepmodeling#2774) * Feature: add a parameter `symmetry_autoclose` to control the behavior when symmetry error occurs (deepmodeling#2740) * fix a debugging output in the 1st ion-step * add parameter symmetry_autoclose * Refactor: make `vl_grid_to_2D` and `Gint_inout` independent of `LCAO_Matrix` (deepmodeling#2758) * remove LCAO_Matrix dependence in vl_grid_to_2D * remove LCAO_Matrix dependence in Gint_inout --------- Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> * Test: add a parallel script for parallel_2d_test (deepmodeling#2764) * Test: add a parallel script for parallel_2d_test * Update source/module_basis/module_ao/test/parallel_2d_test.sh --------- Co-authored-by: root <hongriTianqi> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> * Fix: add a initialization of lmaxmax in UnitTests `cell_unitcell_test_setupcell` (deepmodeling#2767) * add a initialization of lmaxmax in UnitTests #test_setupcell * Update source/module_cell/test/unitcell_test_setupcell.cpp * Update source/module_cell/test_pw/unitcell_test_pw.cpp * Update source/module_cell/test/unitcell_test_setupcell.cpp * Update source/module_cell/test_pw/unitcell_test_pw.cpp --------- Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> * Test: add parallel scripts for parallel_orbitals unit tests (deepmodeling#2778) Co-authored-by: root <hongriTianqi> * Test: add a unit test to constructor SR from reading csr file (deepmodeling#2780) Co-authored-by: root <hongriTianqi> * Docs: update conda-forge docs (deepmodeling#2784) * Fix: check atom types cpmsostence between STRU and DP model (deepmodeling#2770) * add cuda arch 3.5 compilation support for ABACUS (deepmodeling#2794) * Fix: bug in print_PAOs() (deepmodeling#2790) * Fix: autoset bx/by/bz when set nx/ny/nz manually (deepmodeling#2791) * Fix: bx = 0 if nx is set mannualy in INPUT * add a line of comment * add autoset bx/by/bz when set nx/ny/nz manually --------- Co-authored-by: root <hongriTianqi> * make RealGauntTable singleton & doxygen style change (deepmodeling#2789) Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> * new CubicSpline interface (deepmodeling#2800) Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> * Test: add a unit test for zhegv in lapack_connector (deepmodeling#2796) --------- Co-authored-by: dyzheng <zhengdy@dp.tech> Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com> Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: cyFortneu <33978601+maki49@users.noreply.github.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: lyb9812 <88070104+lyb9812@users.noreply.github.com> Co-authored-by: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com> Co-authored-by: GRYS <57103981+grysgreat@users.noreply.github.com> Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: Xiaokuang Bai <baixiaokuang@gmail.com> Co-authored-by: Yike Huang <67682086+kirk0830@users.noreply.github.com> Co-authored-by: jinzx10 <jzx016@hotmail.com> Co-authored-by: Omega <62006565+Satinelamp@users.noreply.github.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com>
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Fix issue #2721