xc_functionals_utilities Module Reference

Utility routines for the functional calculations. More...

Functions/Subroutines
subroutine, public	set_util (cutoff)
	... More...
subroutine, public	calc_rs_pw (rho, rs, n)
	... More...
subroutine, public	calc_srs_pw (rho, x, n)
	... More...
subroutine, public	calc_wave_vector (tag, rho, grho, s)
	... More...
pure subroutine, public	calc_z (a, b, z, order)
	... More...

Detailed Description

Utility routines for the functional calculations.

History

JGH (20.02.2001) : Added setup routine JGH (26.02.2003) : OpenMP enabled

Author

JGH (15.02.2002)

Function/Subroutine Documentation

set_util()

subroutine, public xc_functionals_utilities::set_util

(

real(kind=dp)

cutoff

)

...

Parameters

cutoff

...

Definition at line 53 of file xc_functionals_utilities.F.

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calc_rs_pw()

subroutine, public xc_functionals_utilities::calc_rs_pw	(	real(kind=dp), dimension(*), intent(in)	rho,
		real(kind=dp), dimension(*), intent(out)	rs,
		integer, intent(in)	n
	)

...

Parameters

rho	...
rs	...
n	...

Definition at line 116 of file xc_functionals_utilities.F.

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calc_srs_pw()

subroutine, public xc_functionals_utilities::calc_srs_pw	(	real(kind=dp), dimension(*), intent(in)	rho,
		real(kind=dp), dimension(*), intent(out)	x,
		integer, intent(in)	n
	)

...

Parameters

rho	...
x	...
n	...

Definition at line 143 of file xc_functionals_utilities.F.

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calc_wave_vector()

subroutine, public xc_functionals_utilities::calc_wave_vector	(	character(len=*), intent(in)	tag,
		real(kind=dp), dimension(*), intent(in)	rho,
		real(kind=dp), dimension(*), intent(in)	grho,
		real(kind=dp), dimension(:), intent(out)	s
	)

...

Parameters

tag	...
rho	...
grho	...
s	...

Definition at line 170 of file xc_functionals_utilities.F.

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calc_z()

pure subroutine, public xc_functionals_utilities::calc_z	(	real(kind=dp), intent(in)	a,
		real(kind=dp), intent(in)	b,
		real(kind=dp), dimension(0:, 0:), intent(out)	z,
		integer, intent(in)	order
	)

...

Parameters

a	...
b	...
z	...
order	...

Definition at line 339 of file xc_functionals_utilities.F.

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