refactor esolver_ks_pw#7008
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mohanchen merged 8 commits intodeepmodeling:developfrom Mar 10, 2026
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- Create new files update_cell_pw.h and update_cell_pw.cpp in source_pw/module_pwdft - Extract cell parameter update logic from ESolver_KS_PW::before_scf() - The new function handles: 1. Rescaling non-local pseudopotential (ppcell.rescale_vnl) 2. Reinitializing plane wave basis grids (pw_wfc->initgrids/initparameters/collect_local_pw) - Keep psi initialization (p_psi_init->prepare_init) in esolver to avoid template dependency - Update CMakeLists.txt and Makefile.Objects for new source files This refactoring improves code organization by moving PW-specific cell update logic out of the esolver, making the esolver code cleaner and more focused on high-level workflow control.
mohanchen
added
Refactor
- Add init() function to Exx_Helper class for EXX initialization - The init function handles: 1. Check if calculation type is scf/relax/cell-relax/md 2. Check if cal_exx is enabled 3. Set XC first loop if separate_loop is true 4. Set wg pointer for EXX calculation - Simplify ESolver_KS_PW::before_all_runners() by calling exx_helper.init() - Move EXX-specific logic out of esolver, improving code organization This refactoring makes the esolver code cleaner and more focused on high-level workflow control.
added 4 commits
March 9, 2026 13:36
…tu_pw - Create new files dftu_pw.h and dftu_pw.cpp in source_pw/module_pwdft - Extract DFT+U occupation update logic from ESolver_KS_PW::iter_init() - The new function handles: 1. Check if DFT+U is enabled 2. Check iteration and step conditions 3. Call cal_occ_pw for occupation calculation 4. Output DFT+U results - Use void* for psi parameter to avoid template dependency - Update CMakeLists.txt and Makefile.Objects for new source files This refactoring improves code organization by moving DFT+U specific logic out of the esolver, making the esolver code cleaner and more focused on high-level workflow control.
…in_lambda_loop - Create new files deltaspin_pw.h and deltaspin_pw.cpp in source_pw/module_pwdft - Extract DeltaSpin lambda loop logic from ESolver_KS_PW::hamilt2rho_single() - The new function handles: 1. Check if DeltaSpin (sc_mag_switch) is enabled 2. Get SpinConstrain singleton instance 3. Run lambda loop to constrain atomic magnetic moments 4. Return skip_solve flag to control solver execution - Add Doxygen-style comments in English - Update CMakeLists.txt and Makefile.Objects for new source files This refactoring improves code organization by moving DeltaSpin-specific logic out of the esolver, making the esolver code cleaner and more focused on high-level workflow control.
…_deltaspin_oscillation - Add check_deltaspin_oscillation() function to deltaspin_pw.h/cpp - Extract DeltaSpin SCF oscillation check logic from ESolver_KS_PW::iter_finish() - The new function handles: 1. Check if DeltaSpin (sc_mag_switch) is enabled 2. Get SpinConstrain singleton instance 3. Detect SCF oscillation using if_scf_oscillate() 4. Set mixing_restart_step if oscillation detected - Add Doxygen-style comments in English This refactoring consolidates all DeltaSpin-related functions in one place, making the code more modular and easier to maintain.
…re_scf - Add before_scf() function to Exx_Helper class - Extract EXX setup logic from ESolver_KS_PW::before_scf() - The new function handles: 1. Check if calculation type is valid (scf/relax/cell-relax/md) 2. Check if EXX is enabled and basis type is PW 3. Set EXX helper to Hamiltonian 4. Set psi for EXX calculation - Use void* for p_hamilt parameter to avoid circular dependency - Add Doxygen-style comments in English This refactoring consolidates EXX-related setup logic in the Exx_Helper class, making the code more modular and easier to maintain.
mohanchen
changed the title
mohanchen
requested review from
Flying-dragon-boxing
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Cstandardlib
…r_finish - Add iter_finish() function to Exx_Helper class - Extract EXX convergence handling logic from ESolver_KS_PW::iter_finish() - The new function handles: 1. Check if EXX is enabled 2. Handle separate_loop mode for EXX convergence 3. Calculate EXX energy difference for energy threshold 4. Update potential if SCF not converged 5. Increment EXX iteration counter - Use Charge* and void* parameters to avoid circular dependency - Add Doxygen-style comments in English This refactoring consolidates all EXX-related functions in the Exx_Helper class, making the code more modular and easier to maintain.
Flying-dragon-boxing
approved these changes
Mar 9, 2026
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This refactoring improves code organization by moving PW-specific cell update logic out of the esolver, making the esolver code cleaner and more focused on high-level workflow control.
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