xc_optx Module Reference

calculate optx More...

Functions/Subroutines
subroutine, public	optx_lda_info (reference, shortform, needs, max_deriv)
	info about the optx functional
subroutine, public	optx_lsd_info (reference, shortform, needs, max_deriv)
	info about the optx functional (LSD)
subroutine, public	optx_lda_eval (rho_set, deriv_set, grad_deriv, optx_params)
	evaluates the optx functional for lda
subroutine, public	optx_lsd_eval (rho_set, deriv_set, grad_deriv, optx_params)
	evaluates the optx functional for lsd

Detailed Description

calculate optx

Note

will need proper testing / review

Author

Joost VandeVondele [03.2004]

Function/Subroutine Documentation

optx_lda_info()

subroutine, public xc_optx::optx_lda_info	(	character(len=*), intent(out), optional	reference,
		character(len=*), intent(out), optional	shortform,
		type(xc_rho_cflags_type), intent(inout), optional	needs,
		integer, intent(out), optional	max_deriv
	)

info about the optx functional

Parameters

reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
max_deriv	implemented derivative of the xc functional

Author

Joost

Definition at line 51 of file xc_optx.F.

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optx_lsd_info()

subroutine, public xc_optx::optx_lsd_info	(	character(len=*), intent(out), optional	reference,
		character(len=*), intent(out), optional	shortform,
		type(xc_rho_cflags_type), intent(inout), optional	needs,
		integer, intent(out), optional	max_deriv
	)

info about the optx functional (LSD)

Parameters

reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
max_deriv	implemented derivative of the xc functional

Author

Joost

Definition at line 78 of file xc_optx.F.

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optx_lda_eval()

subroutine, public xc_optx::optx_lda_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	optx_params
	)

evaluates the optx functional for lda

Parameters

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
grad_deriv	degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
optx_params	input parameter (scaling)

History

01.2007 added scaling [Manuel Guidon]

Author

Joost

Definition at line 109 of file xc_optx.F.

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optx_lsd_eval()

subroutine, public xc_optx::optx_lsd_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	optx_params
	)

evaluates the optx functional for lsd

Parameters

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
grad_deriv	degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
optx_params	input parameter (scaling)

History

01.2007 added scaling [Manuel Guidon]

Author

Joost

Definition at line 168 of file xc_optx.F.

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