xc_cs1 Module Reference

Calculate the CS1 Functional (Handy s improved LYP functional) More...

Functions/Subroutines
subroutine, public	cs1_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	cs1_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	cs1_lda_eval (rho_set, deriv_set, order)
	...
subroutine, public	cs1_lsd_eval (rho_set, deriv_set, order)
	...

Detailed Description

Calculate the CS1 Functional (Handy s improved LYP functional)

History

JGH (26.02.2003) : OpenMP enabled fawzi (04.2004) : adapted to the new xc interface

Author

JGH (16.03.2002)

Function/Subroutine Documentation

cs1_lda_info()

subroutine, public xc_cs1::cs1_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
	)

return various information on the 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	...

Definition at line 71 of file xc_cs1.F.

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cs1_lsd_info()

subroutine, public xc_cs1::cs1_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
	)

return various information on the 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	...

Definition at line 99 of file xc_cs1.F.

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cs1_lda_eval()

subroutine, public xc_cs1::cs1_lda_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	order
	)

...

Parameters

rho_set	...
deriv_set	...
order	...

Definition at line 148 of file xc_cs1.F.

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cs1_lsd_eval()

subroutine, public xc_cs1::cs1_lsd_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	order
	)

...

Parameters

rho_set	...
deriv_set	...
order	...

Definition at line 237 of file xc_cs1.F.

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