Documentation for module qs_mom_methods

methods for deltaSCF calculations

source: qs_mom_methods.F
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public Subroutines/Functions:

do an SCF iteration, then compute occupation numbers of the new molecular orbitals according to their overlap with the previous ones
initial guess for the maximum overlap method

SUBROUTINEdo_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

Arguments:
POINTER
:: scf_env SCF environment information
POINTER
:: mos(:) array of molecular orbitals
POINTER
:: matrix_ks(:) sparse Kohn-Sham matrix
POINTER
:: matrix_s(:) sparse overlap matrix
POINTER
:: scf_control SCF control variables
POINTER
:: scf_section SCF input section
LOGICAL,
INTENT(inout)
:: diis_step have we done a DIIS step

SUBROUTINEdo_mom_guess(nspins, mos, scf_control, p_rmpv)

initial guess for the maximum overlap method

Arguments:
INTEGER,
INTENT(in)
:: nspins number of spin components
POINTER
:: mos(:) array of molecular orbitals
POINTER
:: scf_control SCF control variables
POINTER
:: p_rmpv(:) density matrix to be computed