libgrpp Module Reference

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

Functions/Subroutines
subroutine	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_cart_order_dirac = 0
integer(4), parameter	libgrpp_cart_order_turbomole = 1
integer(4), parameter	libgrpp_nuclear_model_point_charge = 0
integer(4), parameter	libgrpp_nuclear_model_charged_ball = 1
integer(4), parameter	libgrpp_nuclear_model_gaussian = 2
integer(4), parameter	libgrpp_nuclear_model_fermi = 3
integer(4), parameter	libgrpp_nuclear_model_fermi_bubble = 4
integer(4), parameter	libgrpp_nuclear_model_point_charge_numerical = 5

Function/Subroutine Documentation

libgrpp_outercore_potential_integrals()

subroutine libgrpp::libgrpp_outercore_potential_integrals	(	real(8), dimension(*), intent(in)	origin_a,
		integer(4), intent(in)	l_a,
		integer(4), intent(in)	num_primitives_a,
		real(8), dimension(*), intent(in)	coeffs_a,
		real(8), dimension(*), intent(in)	alpha_a,
		real(8), dimension(*), intent(in)	origin_b,
		integer(4), intent(in)	l_b,
		integer(4), intent(in)	num_primitives_b,
		real(8), dimension(*), intent(in)	coeffs_b,
		real(8), dimension(*), intent(in)	alpha_b,
		real(8), dimension(*), intent(in)	rpp_origin,
		integer(4)	num_oc_shells,
		integer(4), dimension(:), intent(in)	oc_shells_l,
		integer(4), dimension(:), intent(in)	oc_shells_j,
		integer(4), dimension(:), intent(in)	rpp_num_primitives,
		integer(4), dimension(:, :), intent(in)	rpp_powers,
		real(8), dimension(:, :), intent(in)	rpp_coeffs,
		real(8), dimension(:, :), intent(in)	rpp_alpha,
		integer(4), dimension(:)	oc_shells_num_primitives,
		real(8), dimension(:, :)	oc_shells_coeffs,
		real(8), dimension(:, :)	oc_shells_alpha,
		real(8), dimension(*), intent(out)	arep_matrix,
		real(8), dimension(*), intent(out)	so_x_matrix,
		real(8), dimension(*), intent(out)	so_y_matrix,
		real(8), dimension(*), intent(out)	so_z_matrix
	)

...

Parameters

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	...

Definition at line 252 of file libgrpp.F.

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Variable Documentation

libgrpp_cart_order_dirac

integer(4), parameter libgrpp::libgrpp_cart_order_dirac = 0

Definition at line 19 of file libgrpp.F.

libgrpp_cart_order_turbomole

integer(4), parameter libgrpp::libgrpp_cart_order_turbomole = 1

Definition at line 20 of file libgrpp.F.

libgrpp_nuclear_model_point_charge

integer(4), parameter libgrpp::libgrpp_nuclear_model_point_charge = 0

Definition at line 22 of file libgrpp.F.

libgrpp_nuclear_model_charged_ball

integer(4), parameter libgrpp::libgrpp_nuclear_model_charged_ball = 1

Definition at line 23 of file libgrpp.F.

libgrpp_nuclear_model_gaussian

integer(4), parameter libgrpp::libgrpp_nuclear_model_gaussian = 2

Definition at line 24 of file libgrpp.F.

libgrpp_nuclear_model_fermi

integer(4), parameter libgrpp::libgrpp_nuclear_model_fermi = 3

Definition at line 25 of file libgrpp.F.

libgrpp_nuclear_model_fermi_bubble

integer(4), parameter libgrpp::libgrpp_nuclear_model_fermi_bubble = 4

Definition at line 26 of file libgrpp.F.

libgrpp_nuclear_model_point_charge_numerical

integer(4), parameter libgrpp::libgrpp_nuclear_model_point_charge_numerical = 5

Definition at line 27 of file libgrpp.F.