pao_param_equi Module Reference

Equivariant parametrization. More...

Functions/Subroutines
subroutine, public	pao_param_init_equi (pao)
	Initialize equivariant parametrization.
subroutine, public	pao_param_finalize_equi ()
	Finalize equivariant parametrization.
subroutine, public	pao_param_count_equi (qs_env, ikind, nparams)
	Returns the number of parameters for given atomic kind.
subroutine, public	pao_param_initguess_equi (pao, qs_env)
	Fills matrix_X with an initial guess.
subroutine, public	pao_calc_ab_equi (pao, qs_env, ls_scf_env, gradient, penalty)
	Takes current matrix_X and calculates the matrices A and B.

Detailed Description

Equivariant parametrization.

Author

Ole Schuett

Function/Subroutine Documentation

pao_param_init_equi()

subroutine, public pao_param_equi::pao_param_init_equi

(

type(pao_env_type), pointer

pao

)

Initialize equivariant parametrization.

Parameters

pao

...

Definition at line 49 of file pao_param_equi.F.

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pao_param_finalize_equi()

subroutine, public pao_param_equi::pao_param_finalize_equi

Finalize equivariant parametrization.

Definition at line 60 of file pao_param_equi.F.

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pao_param_count_equi()

subroutine, public pao_param_equi::pao_param_count_equi	(	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 72 of file pao_param_equi.F.

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pao_param_initguess_equi()

subroutine, public pao_param_equi::pao_param_initguess_equi	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Fills matrix_X with an initial guess.

Parameters

pao	...
qs_env	...

Definition at line 96 of file pao_param_equi.F.

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pao_calc_ab_equi()

subroutine, public pao_param_equi::pao_calc_ab_equi	(	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 170 of file pao_param_equi.F.

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