pao_param_exp Module Reference

Original matrix exponential parametrization. More...

Functions/Subroutines
subroutine, public	pao_param_init_exp (pao, qs_env)
	Initialize matrix exponential parametrization.
subroutine, public	pao_param_finalize_exp (pao)
	Finalize exponential parametrization.
subroutine, public	pao_param_count_exp (qs_env, ikind, nparams)
	Returns the number of parameters for given atomic kind.
subroutine, public	pao_param_initguess_exp (pao)
	Fills matrix_X with an initial guess.
subroutine, public	pao_calc_ab_exp (pao, qs_env, ls_scf_env, gradient)
	Takes current matrix_X and calculates the matrices A and B.

Detailed Description

Original matrix exponential parametrization.

Author

Ole Schuett

Function/Subroutine Documentation

pao_param_init_exp()

subroutine, public pao_param_exp::pao_param_init_exp	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Initialize matrix exponential parametrization.

Parameters

pao	...
qs_env	...

Definition at line 49 of file pao_param_exp.F.

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pao_param_finalize_exp()

subroutine, public pao_param_exp::pao_param_finalize_exp

(

type(pao_env_type), pointer

pao

)

Finalize exponential parametrization.

Parameters

pao

...

Definition at line 117 of file pao_param_exp.F.

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pao_param_count_exp()

subroutine, public pao_param_exp::pao_param_count_exp	(	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 130 of file pao_param_exp.F.

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pao_param_initguess_exp()

subroutine, public pao_param_exp::pao_param_initguess_exp

(

type(pao_env_type), pointer

pao

)

Fills matrix_X with an initial guess.

Parameters

pao

...

Definition at line 157 of file pao_param_exp.F.

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pao_calc_ab_exp()

subroutine, public pao_param_exp::pao_calc_ab_exp	(	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
	)

Takes current matrix_X and calculates the matrices A and B.

Parameters

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

Definition at line 171 of file pao_param_exp.F.

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