Calculation of three-center overlap integrals over Cartesian Gaussian-type functions for the second term V(ppl) of the local part of the Goedecker pseudopotential (GTH): More...

Functions
subroutine, public	ppl_integral (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, nexp_ppl, alpha_ppl, nct_ppl, cexp_ppl, rpgfc, rab, dab, rac, dac, rbc, dbc, vab, s, pab, force_a, force_b, fs, error)
	Calculation of three-center overlap integrals <a\|c\|b> over.
subroutine	ppl_aux (auxint, mmax, t, rho, nexp_ppl, cexp_ppl, zetc)
REAL(KIND=dp)	choose (n, k)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'ai_overlap_ppl'

Detailed Description

Calculation of three-center overlap integrals over Cartesian Gaussian-type functions for the second term V(ppl) of the local part of the Goedecker pseudopotential (GTH):

<a|V(local)|b> = <a|V(erf) + V(ppl)|b> = <a|V(erf)|b> + <a|V(ppl)|b> = <a|-Z(eff)*erf(SQRT(2)*alpha*r)/r + (C1 + C2*(alpha*r)**2 + C3*(alpha*r)**4 + C4*(alpha*r)**6)*exp(-(alpha*r)**2/2))|b>

Literature: S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986) S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) C. Hartwigsen, S. Goedecker and J. Hutter, Phys. Rev. B 58, 3641 (1998)

History

Derivatives added (17.05.2002,MK)
Complete refactoring (05.2011,jhu)

Author:: Matthias Krack (04.10.2000)

Function Documentation

REAL(KIND=dp) ai_overlap_ppl::choose	(	INTEGER,intent(in)	n,
		INTEGER,intent(in)	k
	)		`[private]`

Definition at line 225 of file ai_overlap_ppl.f90.

Referenced by ppl_aux().

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subroutine ai_overlap_ppl::ppl_aux	(	REAL(KIND=dp),dimension(0:mmax)	auxint,
		INTEGER,intent(in)	mmax,
		REAL(KIND=dp),intent(in)	t,
		REAL(KIND=dp),intent(in)	rho,
		INTEGER,intent(in)	nexp_ppl,
		REAL(KIND=dp),dimension(:),intent(in)	cexp_ppl,
		REAL(KIND=dp),intent(in)	zetc
	)		`[private]`

Definition at line 151 of file ai_overlap_ppl.f90.

References choose().

Referenced by ppl_integral().

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subroutine,public ai_overlap_ppl::ppl_integral	(	INTEGER,intent(in)	la_max_set,
		INTEGER,intent(in)	la_min_set,
		INTEGER,intent(in)	npgfa,
		REAL(KIND=dp),dimension(:),intent(in)	rpgfa,
		REAL(KIND=dp),dimension(:),intent(in)	zeta,
		INTEGER,intent(in)	lb_max_set,
		INTEGER,intent(in)	lb_min_set,
		INTEGER,intent(in)	npgfb,
		REAL(KIND=dp),dimension(:),intent(in)	rpgfb,
		REAL(KIND=dp),dimension(:),intent(in)	zetb,
		INTEGER,intent(in)	nexp_ppl,
		REAL(KIND=dp),dimension(:),intent(in)	alpha_ppl,
		INTEGER,dimension(:),intent(in)	nct_ppl,
		REAL(KIND=dp),dimension(:, :),intent(in)	cexp_ppl,
		REAL(KIND=dp),intent(in)	rpgfc,
		REAL(KIND=dp),dimension(3),intent(in)	rab,
		REAL(KIND=dp),intent(in)	dab,
		REAL(KIND=dp),dimension(3),intent(in)	rac,
		REAL(KIND=dp),intent(in)	dac,
		REAL(KIND=dp),dimension(3),intent(in)	rbc,
		REAL(KIND=dp),intent(in)	dbc,
		REAL(KIND=dp),dimension(:, :),intent(inout)	vab,
		REAL(KIND=dp),dimension(:, :, :),intent(inout)	s,
		REAL(KIND=dp),dimension(:, :),intent(in),optional	pab,
		REAL(KIND=dp),dimension(3),intent(out),optional	force_a,
		REAL(KIND=dp),dimension(3),intent(out),optional	force_b,
		REAL(KIND=dp),dimension(:, :, :),intent(inout),optional	fs,
		TYPE(cp_error_type),intent(inout)	error
	)