ec_methods Module Reference

Routines used for Harris functional Kohn-Sham calculation. More...

Functions/Subroutines
subroutine, public	ec_mos_init (qs_env, matrix_s)
	Allocate and initiate molecular orbitals environment.

Detailed Description

Routines used for Harris functional Kohn-Sham calculation.

History

10.2020 created

Author

Fabian Belleflamme

Function/Subroutine Documentation

ec_mos_init()

subroutine, public ec_methods::ec_mos_init	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type)	matrix_s )

Allocate and initiate molecular orbitals environment.

Parameters

qs_env	...
matrix_s	Used as template

par History 2020.10 created [Fabian Belleflamme]

Author

Fabian Belleflamme

Definition at line 66 of file ec_methods.F.

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