libgrpp.F File Reference

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Data Types
interface	libgrpp::libgrpp_init
interface	libgrpp::libgrpp_finalize
interface	libgrpp::libgrpp_set_default_parameters
interface	libgrpp::libgrpp_set_radial_tolerance
interface	libgrpp::libgrpp_set_angular_screening_tolerance
interface	libgrpp::libgrpp_set_modified_bessel_tolerance
interface	libgrpp::libgrpp_set_cartesian_order
interface	libgrpp::libgrpp_type1_integrals
interface	libgrpp::libgrpp_type2_integrals
interface	libgrpp::libgrpp_spin_orbit_integrals
interface	libgrpp::libgrpp_type1_integrals_gradient
interface	libgrpp::libgrpp_type2_integrals_gradient
interface	libgrpp::libgrpp_spin_orbit_integrals_gradient

Modules
module	libgrpp

Functions/Subroutines
subroutine	libgrpp::libgrpp_outercore_potential_integrals (origin_a, l_a, num_primitives_a, coeffs_a, alpha_a, origin_b, l_b, num_primitives_b, coeffs_b, alpha_b, rpp_origin, num_oc_shells, oc_shells_l, oc_shells_j, rpp_num_primitives, rpp_powers, rpp_coeffs, rpp_alpha, oc_shells_num_primitives, oc_shells_coeffs, oc_shells_alpha, arep_matrix, so_x_matrix, so_y_matrix, so_z_matrix)
	...

Variables
integer(4), parameter	libgrpp::libgrpp_cart_order_dirac = 0
integer(4), parameter	libgrpp::libgrpp_cart_order_turbomole = 1
integer(4), parameter	libgrpp::libgrpp_nuclear_model_point_charge = 0
integer(4), parameter	libgrpp::libgrpp_nuclear_model_charged_ball = 1
integer(4), parameter	libgrpp::libgrpp_nuclear_model_gaussian = 2
integer(4), parameter	libgrpp::libgrpp_nuclear_model_fermi = 3
integer(4), parameter	libgrpp::libgrpp_nuclear_model_fermi_bubble = 4
integer(4), parameter	libgrpp::libgrpp_nuclear_model_point_charge_numerical = 5