Delete conv_esolver in esolver, and add 'conv_esolver' as a parameter in iter_finish, after_scf, and update_pot functions #5941
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Flying-dragon-boxing
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Mar 2, 2025
Fisherd99
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Mar 31, 2025
… in iter_finish, after_scf, and update_pot functions (deepmodeling#5941) * update the format in esolver_ks_pw.cpp * create a new file lcao_after_scf.cpp and move some codes from esolver_ks_lcao to here * add conv_esolver as parameter of iter_finish, after_scf, update_pot * add missing file in Makefile.Objects * deal with the multiple definitions that appear in hpp files * update codes about hpp files * add new kinetic operator header file in order to print out T (kinetic) matrix * update lcao_after_scf, support RPA and LRI * update lcao_after_scf * update --------- Co-authored-by: Hongxu Ren <[email protected]>
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Delete conv_esolver in esolver, and add 'conv_esolver' as a parameter in iter_finish, after_scf, and update_pot functions
The esolver is still a bit messy, I will try to clean it in this month.