qs_mom_methods Module Reference

methods for deltaSCF calculations More...

Functions/Subroutines
subroutine, public	do_mom_guess (nspins, mos, scf_control, p_rmpv)
	initial guess for the maximum overlap method
subroutine, public	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

Detailed Description

methods for deltaSCF calculations

Function/Subroutine Documentation

do_mom_guess()

subroutine, public qs_mom_methods::do_mom_guess	(	integer, intent(in)	nspins,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		type(scf_control_type), pointer	scf_control,
		type(dbcsr_p_type), dimension(:), pointer	p_rmpv )

initial guess for the maximum overlap method

Parameters

nspins	number of spin components
mos	array of molecular orbitals
scf_control	SCF control variables
p_rmpv	density matrix to be computed

History

• 01.2016 created [Sergey Chulkov]

Definition at line 240 of file qs_mom_methods.F.

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do_mom_diag()

subroutine, public qs_mom_methods::do_mom_diag	(	type(qs_scf_env_type), pointer	scf_env,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(scf_control_type), pointer	scf_control,
		type(section_vals_type), pointer	scf_section,
		logical, intent(inout)	diis_step )

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

Parameters

scf_env	SCF environment information
mos	array of molecular orbitals
matrix_ks	sparse Kohn-Sham matrix
matrix_s	sparse overlap matrix
scf_control	SCF control variables
scf_section	SCF input section
diis_step	have we done a DIIS step

History

• 07.2014 created [Matt Watkins]
• 01.2016 release version [Sergey Chulkov]
• 03.2018 initial maximum overlap method [Sergey Chulkov]

Definition at line 378 of file qs_mom_methods.F.

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