Refactor: update logic of init_chg #5801
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mohanchen
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Jan 4, 2025
dyzheng
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dyzheng
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…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 <[email protected]> Co-authored-by: Qianrui <[email protected]> Co-authored-by: HTZhao <[email protected]> Co-authored-by: maki49 <[email protected]> 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 <[email protected]> Co-authored-by: liiutao <[email protected]> Co-authored-by: Yu Liu <[email protected]> Co-authored-by: LUNASEA <[email protected]> Co-authored-by: Liang Sun <[email protected]> Co-authored-by: jiyuyang <[email protected]> Co-authored-by: jiyuang <[email protected]> Co-authored-by: Qianrui <[email protected]> Co-authored-by: HTZhao <[email protected]> Co-authored-by: maki49 <[email protected]> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> Co-authored-by: Haozhi Han <[email protected]>
Fisherd99
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What's changed?
graph TD; init_chg-->|atomic| atomic_rho; init_chg-->|auto| read_rho_g; init_chg-->|file| read_rho_g; atomic_rho-->init_kin_from_rho; read_rho_r--> |yes| read_kin_g; read_rho_g--> |yes| read_kin_g; read_rho_g--> |no| read_rho_r; read_rho_r--> |no| condition; condition{init_chg}--> |init_chg=auto| atomic_rho; condition{init_chg}--> |init_chg=file| failed_quit; read_kin_g--> |no| read_kin_r; init_kin_from_rho--> success_quit; read_kin_r--> |yes| success_quit; read_kin_g--> |yes| success_quit; read_kin_r--> |no| init_kin_from_rho