ai_oneelectron.F File Reference

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

Go to the source code of this file.

Modules
module	ai_oneelectron
	Calculation of general three-center integrals over Cartesian Gaussian-type functions and a spherical operator centered at position C.

Functions/Subroutines
subroutine, public	ai_oneelectron::os_3center (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, auxint, rpgfc, rab, dab, rac, dac, rbc, dbc, vab, s, pab, force_a, force_b, fs, vab2, vab2_work, deltar, iatom, jatom, katom)
	Calculation of three-center integrals <a|c|b> over Cartesian Gaussian functions and a spherical potential.
subroutine, public	ai_oneelectron::os_2center (la_max_set, la_min_set, npgfa, rpgfa, zeta, auxint, rpgfc, rac, dac, va, dva)
	Calculation of two-center integrals <a|c> over Cartesian Gaussian functions and a spherical potential.