pao_param_gth Module Reference

Parametrization based on GTH pseudo potentials. More...

Functions/Subroutines
subroutine, public	pao_param_init_gth (pao, qs_env)
	Initialize the linear potential parametrization. More...
subroutine, public	pao_param_finalize_gth (pao)
	Finalize the GTH potential parametrization. More...
subroutine, public	pao_calc_ab_gth (pao, qs_env, ls_scf_env, gradient, penalty)
	Takes current matrix_X and calculates the matrices A and B. More...
subroutine, public	pao_param_count_gth (qs_env, ikind, nparams)
	Returns the number of parameters for given atomic kind. More...
subroutine, public	pao_param_initguess_gth (pao)
	Calculate initial guess for matrix_X. More...

Detailed Description

Parametrization based on GTH pseudo potentials.

Author

Ole Schuett

Function/Subroutine Documentation

pao_param_init_gth()

subroutine, public pao_param_gth::pao_param_init_gth	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Initialize the linear potential parametrization.

Parameters

pao	...
qs_env	...

Definition at line 56 of file pao_param_gth.F.

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pao_param_finalize_gth()

subroutine, public pao_param_gth::pao_param_finalize_gth

(

type(pao_env_type), pointer

pao

)

Finalize the GTH potential parametrization.

Parameters

pao

...

Definition at line 136 of file pao_param_gth.F.

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pao_calc_ab_gth()

subroutine, public pao_param_gth::pao_calc_ab_gth	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env,
		logical, intent(in)	gradient,
		real(dp), intent(inout), optional	penalty
	)

Takes current matrix_X and calculates the matrices A and B.

Parameters

pao	...
qs_env	...
ls_scf_env	...
gradient	...
penalty	...

Definition at line 250 of file pao_param_gth.F.

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pao_param_count_gth()

subroutine, public pao_param_gth::pao_param_count_gth	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	ikind,
		integer, intent(out)	nparams
	)

Returns the number of parameters for given atomic kind.

Parameters

qs_env	...
ikind	...
nparams	...

Definition at line 414 of file pao_param_gth.F.

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pao_param_initguess_gth()

subroutine, public pao_param_gth::pao_param_initguess_gth

(

type(pao_env_type), pointer

pao

)

Calculate initial guess for matrix_X.

Parameters

pao

...

Definition at line 510 of file pao_param_gth.F.

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