Fix a bug and a magic number in module_exx_symmetry #5848
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mohanchen
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Jan 11, 2025
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dyzheng
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Jan 14, 2025
* fix a magic number in get_euler_angle * do not allow higher symmetry of bvk supercell than the original cell
dyzheng
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Jan 14, 2025
…x` updates in develop branch (#5859) * Fix: get_pchg_lcao with nspin=4 * Fix: out_mul with DFT+U * Enable the support of singular number of electrions in DeepKS orbital label (#5793) * delete test print (#5795) * delete test print * change the boundry condition * Refactor: update logic of init_chg (#5801) * Fix: optimize lr_spectrum (#5805) * update the broadening function in lr_spectrum * optimize transition analysis and fix norm bug * fix some warnings about esolver (#5807) * Fix the Segmentation fault caused by zero atom case under LCAO basis. (#5821) * add const in module_lr (#5817) * Fix: support negative value in parse_expression (#5826) * Use template to reconstruct parse_expression * Feature: output R matrix at each MD step * Modify'matrix_HS' to 'matrix' for R matrix output * Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop * Fix: modify index in parse_expression * Fix: add regfree for parse_expression * Doc: update phonopy doc * Doc: update phonopy doc * fix tdos plot for nspin=2 * optimize dosplot for nspin=2 * fix legend for dosplot * Add files via upload * Update cal_edm_tddft.cpp * Refactor: modify exx loop for relax/md * Update result.ref * Fix wrong parameters in integrate test * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * add exx when istep>0 * Update dos.py * Update esolver_sdft_pw.cpp * Update lcao_before_scf.cpp * Update Exx_LRI_interface.h * Update Exx_LRI_interface.hpp * Fix: compile error * Fix: compile error * Fix: change HSE relax/md result.ref for new framework * Fix: compile error * compatible with exx_iter_finish * Add files via upload * Update esolver_ks_lcao_tddft.h * Update esolver_ks_lcao_tddft.cpp * Fix: support negative value in parse_expression * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: jiyuang <jiyuyang@mail.ustc.com> Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com> Co-authored-by: maki49 <1579492865@qq.com> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> * Fix: dmin is replaced by dmax (#5829) * fix #5819 * 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 --------- Co-authored-by: Liu Renxi <75369672+Liu-RX@users.noreply.github.com> Co-authored-by: liiutao <74701833+A-006@users.noreply.github.com> Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com> Co-authored-by: LUNASEA <33978601+maki49@users.noreply.github.com> Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com> Co-authored-by: jiyuyang <1041176461@qq.com> Co-authored-by: jiyuang <jiyuyang@mail.ustc.com> Co-authored-by: Qianrui <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: HTZhao <104255052+ESROAMER@users.noreply.github.com> Co-authored-by: maki49 <1579492865@qq.com> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> Co-authored-by: Haozhi Han <haozhi.han@stu.pku.edu.cn>
dyzheng
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Mar 28, 2025
* fix a magic number in get_euler_angle * do not allow higher symmetry of bvk supercell than the original cell
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
* fix a magic number in get_euler_angle * do not allow higher symmetry of bvk supercell than the original cell
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This PR fixes the following cases:
exxsym-bug-case-BN-y.zip
exxsym-bug-case-2Si2-k122.zip
Thanks for the help of @1041176461 @JGHan7 @PeizeLin