prg_pulaymixer_mod.F90 File Reference

Go to the source code of this file.

Data Types
type	prg_pulaymixer_mod::mx_type

Modules
module	prg_pulaymixer_mod
	Pulay mixer mode.

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

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