(git:0de0cc2)
qs_mom_methods.F File Reference

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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 More...
 
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 More...