libgrpp_integrals.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	libgrpp_integrals
	Local and semi-local ECP integrals using the libgrpp library.

Functions/Subroutines
subroutine, public	libgrpp_integrals::libgrpp_local_integrals (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
	Local ECP integrals using libgrpp.
subroutine, public	libgrpp_integrals::libgrpp_semilocal_integrals (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, lmax_ecp, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
	Semi-local ECP integrals using libgrpp.
subroutine, public	libgrpp_integrals::libgrpp_local_forces_ref (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
	Reference local ECP force routine using l+-1 integrals. No call is made to the numerically unstable gradient routine of libgrpp. Calculates both the integrals and the forces.
subroutine, public	libgrpp_integrals::libgrpp_semilocal_forces_ref (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, lmax_ecp, npot_ecp, alpha_ecp, coeffs_ecp, nrpot_ecp, rpgfc, rab, dab, rac, dac, dbc, vab, pab, force_a, force_b)
	Reference semi-local ECP forces using l+-1 integrals. No call is made to the numerically unstable gradient routine of libgrpp. Calculates both the integrals and the forces.