ai_overlap.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	ai_overlap
	Calculation of the overlap integrals over Cartesian Gaussian-type functions.

Functions/Subroutines
subroutine, public	ai_overlap::overlap (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, rab, dab, sab, da_max_set, return_derivatives, s, lds, sdab, pab, force_a)
	Purpose: Calculation of the two-center overlap integrals [a|b] over Cartesian Gaussian-type functions.
subroutine, public	ai_overlap::overlap_ab (la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rab, sab, dab, ddab)
	Calculation of the two-center overlap integrals [a|b] over Cartesian Gaussian-type functions. First and second derivatives.
subroutine, public	ai_overlap::overlap_aab (la1_max, la1_min, npgfa1, rpgfa1, zeta1, la2_max, la2_min, npgfa2, rpgfa2, zeta2, lb_max, lb_min, npgfb, rpgfb, zetb, rab, saab, daab, saba, daba)
	Calculation of the two-center overlap integrals [aa|b] over Cartesian Gaussian-type functions.
subroutine, public	ai_overlap::overlap_abb (la_max, la_min, npgfa, rpgfa, zeta, lb1_max, lb1_min, npgfb1, rpgfb1, zetb1, lb2_max, lb2_min, npgfb2, rpgfb2, zetb2, rab, sabb, dabb)
	Calculation of the two-center overlap integrals [a|bb] over Cartesian Gaussian-type functions.
subroutine, public	ai_overlap::overlap_ab_s (la, zeta, lb, zetb, rab, sab)
	Calculation of the two-center overlap integrals [a|b] over Spherical Gaussian-type functions.
subroutine, public	ai_overlap::overlap_ab_sp (la, zeta, lb, zetb, alat, sab)
	Calculation of the overlap integrals [a|b] over cubic periodic Spherical Gaussian-type functions.