Fix 1. get_pchg with nspin=4 and 2. out_mul with DFT+U and 3. fix updates in develop branch #5859
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dyzheng merged 12 commits intodeepmodeling:stablefrom Jan 14, 2025
Merged
Fix 1. get_pchg with nspin=4 and 2. out_mul with DFT+U and 3. fix updates in develop branch #5859dyzheng merged 12 commits intodeepmodeling:stablefrom
get_pchg with nspin=4 and 2. out_mul with DFT+U and 3. fix updates in develop branch #5859dyzheng merged 12 commits intodeepmodeling:stablefrom
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* delete test print * change the boundry condition
* update the broadening function in lr_spectrum * optimize transition analysis and fix norm bug
* 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 a magic number in get_euler_angle * do not allow higher symmetry of bvk supercell than the original cell
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