Perf: optimize cal_DMR and folding_HR #6068
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mohanchen
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Mar 27, 2025
mohanchen
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dyzheng
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Mar 28, 2025
* modify variable name * modify variable name * change pointer to ptr * modify variable name * modify some variable names * move functions from .cpp to .h * optimize cal_DMR * add schedule(dynamic) * optimize func_folding
dyzheng
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Mar 28, 2025
* Fix: stress error with Dojo pseudopotential and LIBXC * Fix: nspin2/4 mismatch with nspin1 with PBE * Fix: add test case to CI * Fix: delete useless warning of write_dmr * Fix: DFTU output format * Fix: error of noncolin and autoset mag * Fix: reference of noncolin * Revert "Fix: nspin2/4 mismatch with nspin1 with PBE" This reverts commit ffd91ff. * Perf: optimize the stream strategy in module_gint (#5845) * optimize stream strategy * limit max threads * Fix: modify orb info manually (#5853) * Fix: parse_expression for scientific notation (#5882) * Fix: parse_expression for scientific notation * modify openmp strategy (#5898) * Fix document description for ocp and ocp_set (#5896) * Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS (#5905) * Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS * Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS: fix a minor test issue (304_NO_GO_AF_atommag) * Fix a bug and a magic number in module_exx_symmetry (#5848) * fix a magic number in get_euler_angle * do not allow higher symmetry of bvk supercell than the original cell * Docs: update docs about init_wfc (#5912) * Fix the wrong symmetry analysis at nspin=2 (#5926) * analyze magnetic group without time-reversal symmetry * fix: need to calculate direct coordinates again * fix a bug about hcontainer in exx nscf (#5927) * fix cmake bug (#5929) * inline function of complexarray (#5964) * modify doc (#5965) * Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf (#5970) * Doc: polish Quick Start part of online doc (#6006) * polish Quick Start in online doc * set scf_thr 1e-6 * correct typo * test: fix Dockerfile.intel (#5999) Co-authored-by: root <pxlxingliang> * fix the format (#6008) * Fix : out_mat_dh will lead to different result with MPI-1core with MPI-4core (#6018) * Fix: Enhance the warning message when the XC name cannot be recognized. (#6025) * Update latest Intel oneAPI default compiler for cxx (#6035) * Update latest Intel oneAPI default compiler for cxx * Update elpa version to newest in demo cmake script * Fix: Angular momentum quantum number check in reading SOC pseudopot file (#6027) * Fix the angular momentum quantum number check in reading SOC pseudopot file * Fix related unit test problem and add an SOC pseudopot file * Refactor SOC check logic for improved readability * Feature: support the `default` as the value of `dft_functional` when initialize vdw (#5949) * Feature: support the `default` as the value of `dft_functional` when initialize vdw * Refactor a littble bit * Optimize: Compilation time of vdwd3_autoset_xcparam.cpp (#6042) The compilation time of the vdwd3_autoset_xcparam.cpp file is reduced from 250 seconds to just 5 seconds in my machine. Thanks to the suggestion from DeepSeek: replacing dynamic initialization with a static array for constructing the std::map * directly enter exx loop when init_wfc=file (#6019) * Perf: openmp for cal_force_stress (#5956) * remove wrong timer * omp for cal_force_stress * openmp for cal_force_stress in dftu * openmp for cal_force_stress in dspin * little change * fix bug * fix a bug * Fix: DFT+U force&stress with of some elements are -1 (#6049) Co-authored-by: dyzheng <zhengdy@bjaisi.com> * Fix: add the print header for `cusolvermp` in scf info (#6038) * fix an output for debug (#6066) * Perf: optimize cal_DMR and folding_HR (#6068) * modify variable name * modify variable name * change pointer to ptr * modify variable name * modify some variable names * move functions from .cpp to .h * optimize cal_DMR * add schedule(dynamic) * optimize func_folding * add a check before calculating EXX force (#6067) * fixing issue #5961 (#6071) * modify warning output (#6074) * Version: 3.10.0 --------- Co-authored-by: dzzz2001 <153698752+dzzz2001@users.noreply.github.com> Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com> Co-authored-by: jiyuyang <1041176461@qq.com> Co-authored-by: Taoni Bao <baotaoni@pku.edu.cn> Co-authored-by: Qianrui Liu <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: LUNASEA <33978601+maki49@users.noreply.github.com> Co-authored-by: wqzhou <33364058+WHUweiqingzhou@users.noreply.github.com> Co-authored-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Co-authored-by: Xinyuan Liang <64718735+xuan112358@users.noreply.github.com> Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com> Co-authored-by: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Co-authored-by: kirk0830 <67682086+kirk0830@users.noreply.github.com> Co-authored-by: dyzheng <zhengdy@bjaisi.com> Co-authored-by: Jie Bao <46254902+BariumOxide13716@users.noreply.github.com>
Fisherd99
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Mar 31, 2025
* modify variable name * modify variable name * change pointer to ptr * modify variable name * modify some variable names * move functions from .cpp to .h * optimize cal_DMR * add schedule(dynamic) * optimize func_folding
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Background
In some test cases, the
cal_DMRandcontributeHkfunctions can be hotspots, especially when a large number of OpenMP threads are enabled with fewer MPI processes, as is the case in this Mo16 example:Mo16.tar.gz.
The discontinuity in memory of the small matrices corresponding to each atom pair in the DMK matrix is one of the reasons for the time consumption in
cal_DMRandcontributeHk. This PR modifies the algorithms ofcal_DMRandfoldingHRby first using a temporary contiguous memory to store the DMK matrix, and then performing the conversion between the DMK matrix and the DMR matrix. This approach has achieved significant speedup in some test cases.Perf Comparison
Below is the time comparison for testing Mo16 on my workstation. The left value is the time before the modification, and the right value is the time after the modification: