qs_mom_methods.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_mom_methods
	methods for deltaSCF calculations

Functions/Subroutines
subroutine, public	qs_mom_methods::do_mom_guess (nspins, mos, scf_control, p_rmpv)
	initial guess for the maximum overlap method
subroutine, public	qs_mom_methods::do_mom_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
	do an SCF iteration, then compute occupation numbers of the new molecular orbitals according to their overlap with the previous ones