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

Functions
subroutine, public	cs1_lda_info (reference, shortform, needs, max_deriv, error)
	return various information on the functional
subroutine, public	cs1_lsd_info (reference, shortform, needs, max_deriv, error)
	return various information on the functional
subroutine	cs1_init (cutoff, debug)
subroutine, public	cs1_lda_eval (rho_set, deriv_set, order, error)
subroutine, public	cs1_lsd_eval (rho_set, deriv_set, order, error)
subroutine	cs1_u_0 (rho, grho, r13, e_0, npoints, error)
subroutine	cs1_u_1 (rho, grho, r13, e_rho, e_ndrho, npoints, error)
subroutine	cs1_u_2 (rho, grho, r13, e_rho_rho, e_rho_ndrho, e_ndrho_ndrho, npoints, error)
subroutine	cs1_u_3 (rho, grho, r13, e_rho_rho_rho, e_rho_rho_ndrho, e_rho_ndrho_ndrho, e_ndrho_ndrho_ndrho, npoints, error)
subroutine	cs1_ss_0 (rhoa, rhob, grhoa, grhob, r13a, r13b, e_0, npoints, error)
subroutine	cs1_ss_1 (rhoa, rhob, grhoa, grhob, r13a, r13b, e_rhoa, e_rhob, e_ndrhoa, e_ndrhob, npoints, error)
Variables
REAL(KIND=dp), parameter	f13 = 1.0_dp/3.0_dp
REAL(KIND=dp), parameter	f23 = 2.0_dp*f13
REAL(KIND=dp), parameter	f43 = 4.0_dp*f13
REAL(KIND=dp), parameter	f53 = 5.0_dp*f13
REAL(KIND=dp)	eps_rho
LOGICAL	debug_flag
REAL(KIND=dp)	fsig
REAL(KIND=dp), parameter	a = 0.04918_dp
REAL(KIND=dp), parameter	b = 0.132_dp
REAL(KIND=dp), parameter	c = 0.2533_dp
REAL(KIND=dp), parameter	d = 0.349_dp
REAL(KIND=dp), parameter	c1 = 0.018897_dp
REAL(KIND=dp), parameter	c2 = -0.155240_dp
REAL(KIND=dp), parameter	c3 = 0.159068_dp
REAL(KIND=dp), parameter	c4 = -0.007953_dp
CHARACTER(len=*), parameter, private	moduleN = 'xc_cs1'

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 Documentation

subroutine xc_cs1::cs1_init	(	REAL(KIND=dp),intent(in)	cutoff,
		LOGICAL,intent(in),optional	debug
	)		`[private]`

Definition at line 129 of file xc_cs1.f90.

References debug_flag, eps_rho, f13, fsig, and xc_functionals_utilities::set_util().

Referenced by cs1_lda_eval(), and cs1_lsd_eval().

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subroutine,public xc_cs1::cs1_lda_eval	(	TYPE(xc_rho_set_type),pointer	rho_set,
		TYPE(xc_derivative_set_type),pointer	deriv_set,
		INTEGER,intent(in)	order,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 148 of file xc_cs1.f90.

References cs1_init(), cs1_u_0(), cs1_u_1(), cs1_u_2(), cs1_u_3(), timings::timeset(), xc_derivative_types::xc_derivative_get(), and xc_rho_set_types::xc_rho_set_get().

Referenced by xc_derivatives::xc_functional_eval().

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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,
		TYPE(cp_error_type),intent(inout)	error
	)

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)
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 68 of file xc_cs1.f90.

subroutine,public xc_cs1::cs1_lsd_eval	(	TYPE(xc_rho_set_type),pointer	rho_set,
		TYPE(xc_derivative_set_type),pointer	deriv_set,
		INTEGER,intent(in)	order,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 247 of file xc_cs1.f90.

References cs1_init(), cs1_ss_0(), cs1_ss_1(), timings::timeset(), xc_derivative_types::xc_derivative_get(), and xc_rho_set_types::xc_rho_set_get().

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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,
		TYPE(cp_error_type),intent(inout)	error
	)

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)
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 103 of file xc_cs1.f90.

subroutine xc_cs1::cs1_ss_0	(	REAL(KIND=dp),dimension(*),intent(in)	rhoa,
		REAL(KIND=dp),dimension(*),intent(in)	rhob,
		REAL(KIND=dp),dimension(*),intent(in)	grhoa,
		REAL(KIND=dp),dimension(*),intent(in)	grhob,
		REAL(KIND=dp),dimension(*),intent(in)	r13a,
		REAL(KIND=dp),dimension(*),intent(in)	r13b,
		REAL(KIND=dp),dimension(*),intent(inout)	e_0,
		INTEGER,intent(in)	npoints,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 588 of file xc_cs1.f90.

References c, c1, c2, d, eps_rho, and error.

Referenced by cs1_lsd_eval().

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subroutine xc_cs1::cs1_ss_1	(	REAL(KIND=dp),dimension(*),intent(in)	rhoa,
		REAL(KIND=dp),dimension(*),intent(in)	rhob,
		REAL(KIND=dp),dimension(*),intent(in)	grhoa,
		REAL(KIND=dp),dimension(*),intent(in)	grhob,
		REAL(KIND=dp),dimension(*),intent(in)	r13a,
		REAL(KIND=dp),dimension(*),intent(in)	r13b,
		REAL(KIND=dp),dimension(*),intent(inout)	e_rhoa,
		REAL(KIND=dp),dimension(*),intent(inout)	e_rhob,
		REAL(KIND=dp),dimension(*),intent(inout)	e_ndrhoa,
		REAL(KIND=dp),dimension(*),intent(inout)	e_ndrhob,
		INTEGER,intent(in)	npoints,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 657 of file xc_cs1.f90.

References c, c1, c2, d, eps_rho, error, and f13.

Referenced by cs1_lsd_eval().

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subroutine xc_cs1::cs1_u_0	(	REAL(KIND=dp),dimension(*),intent(in)	rho,
		REAL(KIND=dp),dimension(*),intent(in)	grho,
		REAL(KIND=dp),dimension(*),intent(in)	r13,
		REAL(KIND=dp),dimension(*),intent(inout)	e_0,
		INTEGER,intent(in)	npoints,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 319 of file xc_cs1.f90.

References c, c1, c2, c3, c4, d, eps_rho, and fsig.

Referenced by cs1_lda_eval().

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subroutine xc_cs1::cs1_u_1	(	REAL(KIND=dp),dimension(*),intent(in)	rho,
		REAL(KIND=dp),dimension(*),intent(in)	grho,
		REAL(KIND=dp),dimension(*),intent(in)	r13,
		REAL(KIND=dp),dimension(*),intent(inout)	e_rho,
		REAL(KIND=dp),dimension(*),intent(inout)	e_ndrho,
		INTEGER,intent(in)	npoints,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 367 of file xc_cs1.f90.

References c, c1, c2, c3, c4, d, eps_rho, f13, and fsig.

Referenced by cs1_lda_eval().

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subroutine xc_cs1::cs1_u_2	(	REAL(KIND=dp),dimension(*),intent(in)	rho,
		REAL(KIND=dp),dimension(*),intent(in)	grho,
		REAL(KIND=dp),dimension(*),intent(in)	r13,
		REAL(KIND=dp),dimension(*),intent(inout)	e_rho_rho,
		REAL(KIND=dp),dimension(*),intent(inout)	e_rho_ndrho,
		REAL(KIND=dp),dimension(*),intent(inout)	e_ndrho_ndrho,
		INTEGER,intent(in)	npoints,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 421 of file xc_cs1.f90.

References c, c1, c2, c3, c4, d, eps_rho, error, f13, f23, f43, and fsig.

Referenced by cs1_lda_eval().

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subroutine xc_cs1::cs1_u_3	(	REAL(KIND=dp),dimension(*),intent(in)	rho,
		REAL(KIND=dp),dimension(*),intent(in)	grho,
		REAL(KIND=dp),dimension(*),intent(in)	r13,
		REAL(KIND=dp),dimension(*),intent(inout)	e_rho_rho_rho,
		REAL(KIND=dp),dimension(*),intent(inout)	e_rho_rho_ndrho,
		REAL(KIND=dp),dimension(*),intent(inout)	e_rho_ndrho_ndrho,
		REAL(KIND=dp),dimension(*),intent(inout)	e_ndrho_ndrho_ndrho,
		INTEGER,intent(in)	npoints,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`