pao_param Module Reference

Front-End for any PAO parametrization. More...

Functions/Subroutines
subroutine, public	pao_calc_ab (pao, qs_env, ls_scf_env, gradient, penalty, forces)
	Takes current matrix_X and calculates the matrices A and B. More...
subroutine, public	pao_param_init (pao, qs_env)
	Initialize PAO parametrization. More...
subroutine, public	pao_param_finalize (pao)
	Finalize PAO parametrization. More...
subroutine, public	pao_param_count (pao, qs_env, ikind, nparams)
	Returns the number of parameters for given atomic kind. More...
subroutine, public	pao_param_initial_guess (pao, qs_env)
	Fills matrix_X with an initial guess. More...

Detailed Description

Front-End for any PAO parametrization.

Author

Ole Schuett

Function/Subroutine Documentation

pao_calc_ab()

subroutine, public pao_param::pao_calc_ab	(	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(out), optional	penalty,
		real(dp), dimension(:, :), intent(out), optional	forces
	)

Takes current matrix_X and calculates the matrices A and B.

Parameters

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

Definition at line 69 of file pao_param.F.

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pao_param_init()

subroutine, public pao_param::pao_param_init	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Initialize PAO parametrization.

Parameters

pao	...
qs_env	...

Definition at line 108 of file pao_param.F.

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pao_param_finalize()

subroutine, public pao_param::pao_param_finalize

(

type(pao_env_type), pointer

pao

)

Finalize PAO parametrization.

Parameters

pao

...

Definition at line 139 of file pao_param.F.

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pao_param_count()

subroutine, public pao_param::pao_param_count	(	type(pao_env_type), pointer	pao,
		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

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

Definition at line 172 of file pao_param.F.

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pao_param_initial_guess()

subroutine, public pao_param::pao_param_initial_guess	(	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 206 of file pao_param.F.

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