prg_pulaymixer_mod Module Reference

Pulay mixer mode. More...

Data Types
type	mx_type

Functions/Subroutines
subroutine, public	prg_parse_mixer (input, filename)
	The parser for the mixer routines. More...
subroutine, public	prg_qmixer (charges, oldcharges, dqin, dqout, scferror, piter, pulaycoef, mpulay, verbose)
	Mixing the charges to acelerate scf convergence. More...
subroutine, public	prg_linearmixer (charges, oldcharges, scferror, linmixcoef, verbose)
	Routine to perform linear mixing. More...

Variables
integer, parameter	dp = kind(1.0d0)

Detailed Description

Pulay mixer mode.

Gets the best coefficient for mixing the charges during scf.

Todo:

add the density matrix mixer.

Function/Subroutine Documentation

prg_linearmixer()

subroutine, public prg_pulaymixer_mod::prg_linearmixer	(	real(dp), dimension(:), intent(inout), allocatable	charges,
		real(dp), dimension(:), intent(inout), allocatable	oldcharges,
		real(dp), intent(inout)	scferror,
		real(dp), intent(in)	linmixcoef,
		integer, intent(in)	verbose
	)

Routine to perform linear mixing.

Parameters

charges	Actual charges of the system.
oldcharges	Previous scf charges.
scferror	SCF error.
linmixcoef	Mixing coefficient.
verbose	Verbosity level.

Definition at line 245 of file prg_pulaymixer_mod.F90.

prg_parse_mixer()

subroutine, public prg_pulaymixer_mod::prg_parse_mixer	(	type(mx_type), intent(inout)	input,
		character(len=*)	filename
	)

The parser for the mixer routines.

Definition at line 42 of file prg_pulaymixer_mod.F90.

prg_qmixer()

subroutine, public prg_pulaymixer_mod::prg_qmixer	(	real(dp), dimension(:), intent(inout)	charges,
		real(dp), dimension(:), intent(inout), allocatable	oldcharges,
		real(dp), dimension(:,:), intent(inout), allocatable	dqin,
		real(dp), dimension(:,:), intent(inout), allocatable	dqout,
		real(dp), intent(inout)	scferror,
		integer	piter,
		real(dp), intent(in)	pulaycoef,
		integer, intent(in)	mpulay,
		integer, intent(in)	verbose
	)

Mixing the charges to acelerate scf convergence.

Parameters

charges	System charges.
oldcharges	Old charges of the system.
dqin	Matrix for charges history in.
dqout	Matrix for charges history out.
scferror	SCF error.
piter	scf iteration number.
pulaycoef	Coefficient for pulay mixing (generally between 0.01 and 0.1).
mpulay	Number of matrices stored (generally 3-5).
verbose	Different levels of verbosity.

Definition at line 103 of file prg_pulaymixer_mod.F90.

Variable Documentation

dp

integer, parameter prg_pulaymixer_mod::dp = kind(1.0d0)

private

Definition at line 15 of file prg_pulaymixer_mod.F90.