xc_thomas_fermi Module Reference

Calculate the Thomas-Fermi kinetic energy functional. More...

Functions/Subroutines
subroutine, public	thomas_fermi_info (lsd, reference, shortform, needs, max_deriv)
	...
subroutine, public	thomas_fermi_lda_eval (rho_set, deriv_set, order)
	...
subroutine, public	thomas_fermi_lsd_eval (rho_set, deriv_set, order)
	...

Detailed Description

Calculate the Thomas-Fermi kinetic energy functional.

Note

Order of derivatives is: LDA 0; 1; 2; 3; LSD 0; a b; aa bb; aaa bbb;

History

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

Author

JGH (18.02.2002)

Function/Subroutine Documentation

thomas_fermi_info()

subroutine, public xc_thomas_fermi::thomas_fermi_info	(	logical, intent(in)	lsd,
		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
	)

...

Parameters

lsd	...
reference	...
shortform	...
needs	...
max_deriv	...

Definition at line 80 of file xc_thomas_fermi.F.

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thomas_fermi_lda_eval()

subroutine, public xc_thomas_fermi::thomas_fermi_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 121 of file xc_thomas_fermi.F.

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thomas_fermi_lsd_eval()

subroutine, public xc_thomas_fermi::thomas_fermi_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 183 of file xc_thomas_fermi.F.

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