Update #21
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Update #21
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* Added interface for calculation of rhoij * Added new test case * finished accumulate_rhoij, added test --------- Co-authored-by: wenfei-li <liwenfei@gmail.com>
* 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>
* update code for S(t+dt/2) and fix restart * update autotest * update autotest
… the output Hexx(R) errors for few k-points (#2749) Co-authored-by: Mohan Chen <mohan.chen.chen.mohan@gmail.com>
…nto an independent class `DMgamma_2dtoGrid` (#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>
* 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 rebuild class and function. This has no effect on the current code. Refactor #2549 * Refactor(input model): Fix the annotations in the last pull request. And fix a bug in unit test Refactor #2549 * Refactor(input model): create the input fix some compile bugs Refactor #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 * Fixed cal_f_delta_gamma * fixed test --------- Co-authored-by: wenfei-li <liwenfei@gmail.com> Co-authored-by: dyzheng <zhengdy@dp.tech>
* Fix issue #2721: a correction on atom sequence check Fix issue #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>
* add lookup function to TwoCenterTable * rabtab assumes uniform grid; table behavior change * two_center_integral initial commit * TwoCenterIntegrator implemented with test
…coefficients (#2772) * CubicSpline add support for derivative * function name fix
…h HContainer (#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
… when symmetry error occurs (#2740) * fix a debugging output in the 1st ion-step * add parameter symmetry_autoclose
…Matrix` (#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 * 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>
…_setupcell` (#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>
Co-authored-by: root <hongriTianqi>
Co-authored-by: root <hongriTianqi>
* 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>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
Co-authored-by: Wenfei Li <38569667+wenfei-li@users.noreply.github.com>
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