ai_coulomb.F File Reference

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

Go to the source code of this file.

Modules
module	ai_coulomb
	Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs).

Functions/Subroutines
subroutine, public	ai_coulomb::coulomb2 (la_max, npgfa, zeta, rpgfa, la_min, lc_max, npgfc, zetc, rpgfc, lc_min, rac, rac2, vac, v, f, maxder, vac_plus)
	Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions. More...
subroutine, public	ai_coulomb::coulomb2_new (la_max, npgfa, zeta, la_min, lc_max, npgfc, zetc, lc_min, rac, rac2, vac, v, f, maxder, vac_plus)
	Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions. Same as coulomb2 treats derivative different (now vac_plus is symmetric) More...
subroutine, public	ai_coulomb::coulomb3 (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, lc_max, zetc, rpgfc, lc_min, gccc, rab, rab2, rac, rac2, rbc2, vabc, int_abc, v, f, maxder, vabc_plus)
	Calculation of the primitive three-center Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs). More...