ai_overlap_ppl.F File Reference

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

Go to the source code of this file.

Modules
module	ai_overlap_ppl
	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):

Functions/Subroutines
subroutine, public	ai_overlap_ppl::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, hab2, hab2_work, deltar, iatom, jatom, katom)
	Calculation of three-center overlap integrals <a|c|b> over Cartesian Gaussian functions for the local part of the Goedecker pseudopotential (GTH). c is a primitive Gaussian-type function with a set of even angular momentum indices.
subroutine, public	ai_overlap_ppl::ecploc_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, hab2, hab2_work, deltar, iatom, jatom, katom)
	Calculation of three-center potential integrals <a|V(r)|b> over Cartesian Gaussian functions for the local part of ECP pseudopotential. Multiple terms C1-4 are possible.
subroutine, public	ai_overlap_ppl::ppl_integral_ri (la_max_set, la_min_set, npgfa, rpgfa, zeta, nexp_ppl, alpha_ppl, nct_ppl, cexp_ppl, rpgfc, rac, dac, va, dva)
	Calculation of two-center overlap integrals <a|c> over Cartesian Gaussian functions for the local part of the Goedecker pseudopotential (GTH). c is a primitive Gaussian-type function with a set of even angular momentum indices.