[Unit Tests]Change md_nsteps in 04_FF #351
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* output symmetry information for RPA and GW * .dat -> .txt
…nd ionic forces in RT-TDDFT (Useful information for fixed-bug version of rt-TDDFT) (#6441) * Refactor Matrix3 class print to align neatly * Refactor header files * Fix a serious bug that efield is wrong when lattice is not cubic * Remove HHG type electric field from code and docs * Rewrite docs related to RT-TDDFT completely * Further explain out_efield * Refactor output of td_print_eij
* update LibRPA output for `stur_out` * fix: parallel bug in RPA add communication for Cs to reduce same [I][J][R] index in different processes * add #include <cstdint> for uint64_t * fix: set coulomb_param for rpa --------- Co-authored-by: Fisherd99 <fisherd99@qq.com>
Bumps [actions/checkout](https://github.com/actions/checkout) from 4 to 5. - [Release notes](https://github.com/actions/checkout/releases) - [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md) - [Commits](actions/checkout@v4...v5) --- updated-dependencies: - dependency-name: actions/checkout dependency-version: '5' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
* refactor cal_force_ew for brevity * refactor cal_force_loc * add cuda version of cal_force_ew
Bumps [actions/upload-pages-artifact](https://github.com/actions/upload-pages-artifact) from 3 to 4. - [Release notes](https://github.com/actions/upload-pages-artifact/releases) - [Commits](actions/upload-pages-artifact@v3...v4) --- updated-dependencies: - dependency-name: actions/upload-pages-artifact dependency-version: '4' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
* refactor cal_force_ew for brevity * add cuda version of cal_force_ew * optimize cuda version of cal_force_cc * a small fix * fix bug and do little optimization
* Fix a bug caused by libtorch>=2.6.0. * Update docs.
… (Useful information to know how to use different GPUs to diagonalize matrices from different k points) (#6464) * Improve the algorithm for solving eigenvalues using cusolver * add non-mpi version * modify some comments * improve the efficiency for npro ==1 case * fix compilation error
* Fix pyabacus conflict caused by using same name for member variable and member function. * Add support for reading NUMERICAL_DESCRIPTOR from STRU in pyabacus. * Add value check for TwoCenterIntegrator. * Update pyabacus test.
* update SIAB codes * add README.md in tools * update SIAB package --------- Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
* Fix numerical error in DeePKS vdrpre. * Add a notice for deepks_v_delta.
…NPUT (SIAB refactor 1/3) (#6475) * Refactor: remove the INPUTw input script and transfer parameters to INPUT * update docs and remove the parameter wannier_card * update makefiles * totally remove the wannier_card
* Feature: Support ML EXX for training script. * Update the interface to libnpy
* add output information about device count * modify the output format * add non-mpi version * fix compilation error
…files of base and target functionals (#6483) * add parameter deepks_out_base, when it is not "none", use a new esolver type "Esolver_DoubleXC" * Modify Esolver_DoubleXC to calculate ebase,hbase,obase of output charge density (not charge density after charge mixing). Force to use deepks_out_freq_elec along with deepks_out_base * some output info which helps when debuging * output files of deepks base; add some annotation for output * fix bug of force output related to gevdm when deepks_scf = false but deepks_out_labels = 1 * fix the bug of gamma only related to smatrix_k, add some annotations * update annotation * add conditions for p_hamit->refresh * output force and stress base also in DeePKS_Labels_Elec * revert changes to INPUT in test * modify test for deepks_out_base * Revert "some output info which helps when debuging" to delete output information This reverts commit 73c3d6d. * remove some output info for debugging in esolver_double_xc * add some anotation for out_mat_hs used along with deepks_out_base * add esolver_double_xc in Makefile.Objects * Add deepks_out_base to input-main.md Added documentation for deepks_out_base parameter. * add ifdef for __MLALGO in esolver_double_xc, in case of not compiling with MLALGO * Update doc for deepks_out_base
* update SIAB codes * add README.md in tools * update SIAB package * small fix for the file * add geometry index for outputting density matrix in k space * update output of dmk * fix bug in io_dmk_test * update output context of dmk * rename io_dmk to write_dmk * update dmr and dmk parameters, add precision control of the two parameters * update sparse matrix format * update write_dmk * update write dmk * update documents for out_dmk * fix bug about dmk and dmr * update input-main.md * fix a bug in out_mat_hs and out_chg that cannot read notes * fix bug when reading the second parameter of dmk, dmr, out_chg, out_mat_hs, out_mat_tk, out_mat_l * update tests of input parameters * update out_chg command * fix exx error due to nrxx>0 * fix bug * update makefile * update assert of nrxx, which can be 0 in some cases
Bumps [actions/setup-python](https://github.com/actions/setup-python) from 5 to 6. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v5...v6) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: '6' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
* Move hardware initializer out from esolver * Remove useless codes * Remove finalize code out
* Feature: support NVTX profiling via timer_enable_nvtx flag Signed-off-by：Tianxiang Wang<tianxiang.wang@metax-tech.com>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Add timer_enable_nvtx section in markdown Signed-off-by：Tianxiang Wang<tianxiang.wang@metax-tech.com>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix: Use __USE_NVTX macro to avoid NVTX linking errors in tests. Clarify in docs that timer_enable_nvtx parameter only takes effect on CUDA platforms. Signed-off-by：Tianxiang Wang<tianxiang.wang@metax-tech.com>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.
…on to GPU, and reducing memory transfers (#6493) * Perf: Optimize Diago_DavSubspace with GPU operators by adding and fusing custom kernels. Signed-off-by：Tianxiang Wang<tianxiang.wang@metax-tech.com>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: reduce memory allocation and copy in Diago_DavSubspace::diag_zhegvx Signed-off-by：Tianxiang Wang<tianxiang.wang@metax-tech.com>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: Replace loop-based 2D copy and memset with memcpy_2d_op, memset_2d_op Signed-off-by：Tianxiang Wang<tianxiang.wang@metax-tech.com>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Perf: use warp reduce instead of shared memory for better efficiency Signed-off-by：Tianxiang Wang<tianxiang.wang@metax-tech.com>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd. * Fix compilation error Signed-off-by：Tianxiang Wang<tianxiang.wang@metax-tech.com>, Contributed under MetaX Integrated Circuits (Shanghai) Co., Ltd.
* Refactor class DensityMatrix. Make the code easier to read * Fix bug of kphase_vec init in DensityMatrix --------- Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
…ion (#6833) * Add check for init_wfc to use proper atomic/random starting wfc * Update CASES_GPU test init_wfc * Update format to align * Update CASES_CPU test init_wfc * Update 06_SDFT test init_wfc
* Refactor class DensityMatrix. Make the code easier to read * Fix bug of kphase_vec init in DensityMatrix * Refactor class DensityMatrix. Make the code easier to read * Feature: add DensityMatrix<complex,complex> --------- Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
* sol refactor * remove unused variable * Clean up comments in cal_vcav.cpp
…6826) * remove dependency on shell * fix compile error * fix gtest error * fix system call in the gtest
…csr (#6791) * Fix: init_chg dm with mismatched sparsity * Feature: for initializing charge density with hrs1_nao.csr * Test: add a test case --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
* Fix Docker directory permissions in workflow Add step to fix Docker directory permissions * Add create event trigger to devcontainer workflow
* Refactor diago_lapack.cpp * Totally refactor lapack sover * Remove changes on INPU * Clean code format * Add unit tiest for lapack solver * remove original diago_lapack_test and add lapack test to diago_lcao_test * Fix a problem * Fix Cmake error * Fix another cmake bug * Final fix cmake bug
… Output (#6844) * remove dependency on shell * fix compile error * fix gtest error * fix system call in the gtest * fix MPI error * reset test * delete useless code
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
* simplify snap_psibeta_half_tddft.cpp * fix: use dk_1 instead of inv_dk_1 in Polynomial_Interpolation call The Polynomial_Interpolation function expects table_interval (dk) as the parameter, not its inverse. The function computes position = x / table_interval internally. This fixes the 05_rtTDDFT test failures.
* add esolver_of_tddft * esolver_of_tddft cmakelist * move memeber function of esolver_of_tddft to module_ofdft * fix bug (confuse evolve_psi with evolve_phi) * change evolve_phi with evolve_ofdft; change to vector * details * code optimization * add situation of reading charge file for tdofdft * add CD Potential * add INPUT parameters for tdofdft * add integrate test for TDOFDFT * update doc file for tdofdft * solve conflict * type transformation * type transformation * move integration test for TDOFDFT to 07_OFDFT * add judgement for nspin in TDOFDFT * add judgement for nspin in TDOFDFT * TDOFDFT integration test * change type of warning * fix bug of TDOFDFT * solve conflicts * solve conflicts * update integration of tdofdft * add threshold for TDOFDFT integration test --------- Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>
…ulations in EXX PW (#6847) * Final fix for nspin=2 systems? * Add tests * Add tests * Add tests * Add tests * Add tests * Add tests * Add tests * Changes * Add tests * Add tests
* correct some OpenMP usages not supported by nvc++ * correct some usage not supported by nvc++ in gint module * correct OpenMP usages not supported by nvc++ * Update multiple Gint GPU module files * fix: workaround NVC++ internal compiler error in dftu_yukawa.cpp Add -O1 compile flag for dftu_yukawa.cpp when using NVHPC/PGI compiler to avoid 'gen_llvm_expr(): unknown opcode' internal compiler error. * perf: use static const array for C6 and r0ab parameters in vdwd3 Replace std::vector with static const array to avoid runtime initialization overhead and reduce memory allocations. * refactor: simplify loop and conditional logic in dftu_yukawa.cpp Refactor the loop over 'n' (which was restricted to n=0) and the switch statement in 'cal_slater_UJ' to use direct array access with index 0 and if-else blocks. This simplification resolves the NVC++ internal compiler error without needing the -O1 optimization workaround, so the workaround in CMakeLists.txt has been removed.
Co-authored-by: root <root@LAPTOP-C2B3O75T.localdomain>
…6857) * Fix: do not overwrite k-point weights for non-MP k-point lists * Docs: update k-point weight documentation for symmetry handling
Co-authored-by: Fei Yang <2501213217@stu.pku.edu.cn>
* Add GPU tests for dav_subspace * Correct readme for pw gpu test * Update CASES_GPU test PW_DS_GPU
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Unit Tests and/or Case Tests for my changes
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