optimize_dmfet_potential Module Reference

Functions/Subroutines
logical function, public	subsys_spin (qs_env)
	... More...
subroutine, public	prepare_dmfet_opt (qs_env, opt_dmfet, opt_dmfet_section)
	... More...
subroutine, public	release_dmfet_opt (opt_dmfet)
	... More...
subroutine, public	build_full_dm (qs_env, dm, open_shell, open_shell_embed, dm_beta)
	Builds density matrices from MO coefficients in full matrix format. More...
subroutine, public	check_dmfet (opt_dmfet, qs_env)
	... More...

Function/Subroutine Documentation

subsys_spin()

logical function, public optimize_dmfet_potential::subsys_spin

(

type(qs_environment_type), pointer

qs_env

)

...

Parameters

qs_env

...

Returns

...

Definition at line 92 of file optimize_dmfet_potential.F.

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prepare_dmfet_opt()

subroutine, public optimize_dmfet_potential::prepare_dmfet_opt	(	type(qs_environment_type), pointer	qs_env,
		type(opt_dmfet_pot_type)	opt_dmfet,
		type(section_vals_type), pointer	opt_dmfet_section
	)

...

Parameters

qs_env	...
opt_dmfet	...
opt_dmfet_section	...

Definition at line 111 of file optimize_dmfet_potential.F.

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release_dmfet_opt()

subroutine, public optimize_dmfet_potential::release_dmfet_opt

(

type(opt_dmfet_pot_type)

opt_dmfet

)

...

Parameters

opt_dmfet

...

Definition at line 187 of file optimize_dmfet_potential.F.

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build_full_dm()

subroutine, public optimize_dmfet_potential::build_full_dm	(	type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), intent(in)	dm,
		logical	open_shell,
		logical	open_shell_embed,
		type(cp_fm_type), intent(in)	dm_beta
	)

Builds density matrices from MO coefficients in full matrix format.

Parameters

qs_env	...
dm	...
open_shell	Subsystem is open shell
open_shell_embed	Embedding is open shell
dm_beta	...

Definition at line 249 of file optimize_dmfet_potential.F.

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check_dmfet()

subroutine, public optimize_dmfet_potential::check_dmfet	(	type(opt_dmfet_pot_type)	opt_dmfet,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

opt_dmfet	...
qs_env	...

Definition at line 305 of file optimize_dmfet_potential.F.

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