Fix: Angular momentum quantum number check in reading SOC pseudopot file #6027
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Perhaps we could revise the condition to “std::abs(std::abs(pp.lll[nb] - pp.jjj[nb]) - 0.5) > 1e-7”, as this might enhance clarity. |
Done. |
AsTonyshment
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mohanchen
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Mar 21, 2025
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Excellent job. |
mohanchen
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Mar 22, 2025
dyzheng
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Mar 28, 2025
…ile (deepmodeling#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
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
…ile (deepmodeling#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
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Linked Issue
Fix #5757
The main change is at line 481 and 491 in the new file.
Update: It was discovered that the unit test in
module_cell/test/read_pp_test.cppused a scalar-relativistic pseudopotential (Te.pbe-rrkj.UPF), which does not include SOC, as indicated in its<PP_INFO>section:Due to the previous logic error, the test failed to detect this issue. To address this, a new SOC-enabled pseudopotential file (
Si.rel-pbe-rrkj.UPF) has been added, and the relevant tests have been updated accordingly.