xc_pade Module Reference

Calculate the LDA functional in the Pade approximation Literature: S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) More...

Functions/Subroutines
subroutine, public	pade_init (cutoff, debug)
	...
subroutine, public	pade_info (reference, shortform, lsd, needs, max_deriv)
	...
subroutine, public	pade_lda_pw_eval (deriv_set, rho_set, order)
	...
subroutine, public	pade_lsd_pw_eval (deriv_set, rho_set, order)
	...
subroutine, public	pade_fxc_eval (rho_a, rho_b, fxc_aa, fxc_ab, fxc_bb)
	...

Detailed Description

Calculate the LDA functional in the Pade approximation Literature: S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)

Note

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

History

JGH (26.02.2003) : OpenMP enabled

Author

JGH (15.02.2002)

Function/Subroutine Documentation

pade_init()

subroutine, public xc_pade::pade_init	(	real(kind=dp), intent(in)	cutoff,
		logical, intent(in), optional	debug
	)

...

Parameters

cutoff	...
debug	...

Definition at line 79 of file xc_pade.F.

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pade_info()

subroutine, public xc_pade::pade_info	(	character(len=*), intent(out), optional	reference,
		character(len=*), intent(out), optional	shortform,
		logical, intent(in), optional	lsd,
		type(xc_rho_cflags_type), intent(inout), optional	needs,
		integer, intent(out), optional	max_deriv
	)

...

Parameters

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

Definition at line 105 of file xc_pade.F.

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pade_lda_pw_eval()

subroutine, public xc_pade::pade_lda_pw_eval	(	type(xc_derivative_set_type), intent(in)	deriv_set,
		type(xc_rho_set_type), intent(in)	rho_set,
		integer, intent(in), optional	order
	)

...

Parameters

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

Definition at line 140 of file xc_pade.F.

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pade_lsd_pw_eval()

subroutine, public xc_pade::pade_lsd_pw_eval	(	type(xc_derivative_set_type), intent(in)	deriv_set,
		type(xc_rho_set_type), intent(in)	rho_set,
		integer, intent(in), optional	order
	)

...

Parameters

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

Definition at line 203 of file xc_pade.F.

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pade_fxc_eval()

subroutine, public xc_pade::pade_fxc_eval	(	type(pw_r3d_rs_type), intent(in)	rho_a,
		type(pw_r3d_rs_type), intent(in)	rho_b,
		type(pw_r3d_rs_type), intent(inout)	fxc_aa,
		type(pw_r3d_rs_type), intent(inout)	fxc_ab,
		type(pw_r3d_rs_type), intent(inout)	fxc_bb
	)

...

Parameters

rho_a	...
rho_b	...
fxc_aa	...
fxc_ab	...
fxc_bb	...

Definition at line 812 of file xc_pade.F.

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