qs_mom_types Module Reference

manage control variables for the maximum overlap method More...

Functions/Subroutines
subroutine, public	create_mom_section (section)
	Create CP2K input section for variable occupancy using the Maximum Overlap Method. Only with diagonalization methods, i.e. not with OT. More...

Detailed Description

manage control variables for the maximum overlap method

Function/Subroutine Documentation

create_mom_section()

subroutine, public qs_mom_types::create_mom_section

(

type(section_type), pointer

section

)

Create CP2K input section for variable occupancy using the Maximum Overlap Method. Only with diagonalization methods, i.e. not with OT.

Parameters

section

section to create

Date

20.06.2013

History

06.2013 created [MattW] 01.2016 (DE)OCC_ALPHA and (DE)OCC_BETA keywords accept a list of molecular orbitals. Added two extra keywords: START_ITER and PROJ_FORMULA [Sergey Chulkov]

Author

MattW

Version

1.0

Definition at line 51 of file qs_mom_types.F.

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