#include "grpp_parameters.h"
#include "libgrpp_types.h"
#include "grpp_kinetic.h"
#include "grpp_momentum.h"
#include "grpp_overlap.h"
#include "grpp_overlap_gradient.h"
#include "grpp_nuclear_models.h"

Enumerations
enum	{ LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE = 0 , LIBGRPP_NUCLEAR_MODEL_CHARGED_BALL , LIBGRPP_NUCLEAR_MODEL_GAUSSIAN , LIBGRPP_NUCLEAR_MODEL_FERMI , LIBGRPP_NUCLEAR_MODEL_FERMI_BUBBLE , LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE_NUMERICAL }

Functions
void	libgrpp_init ()

void	libgrpp_finalize ()

int	libgrpp_is_initialized ()

libgrpp_potential_t *	libgrpp_new_potential (int L, int J, int num_primitives, int powers, double coeffs, double *alpha)

void	libgrpp_delete_potential (libgrpp_potential_t *potential)

double	libgrpp_potential_value (libgrpp_potential_t *potential, double r)

libgrpp_potential_t *	libgrpp_shrink_potential (libgrpp_potential_t *src_potential)

libgrpp_potential_t *	libgrpp_shrink_potential_n0 (libgrpp_potential_t *src_potential)

libgrpp_shell_t *	libgrpp_new_shell (double origin, int L, int num_primitives, double coeffs, double *alpha)

int	libgrpp_get_shell_size (libgrpp_shell_t *shell)

void	libgrpp_delete_shell (libgrpp_shell_t *shell)

int *	libgrpp_generate_shell_cartesians (int L)

libgrpp_shell_t *	libgrpp_shell_deep_copy (libgrpp_shell_t *src_shell)

void	libgrpp_shell_shrink (libgrpp_shell_t *shell)

void	libgrpp_shell_mult_normcoef (libgrpp_shell_t *shell)

libgrpp_grpp_t *	libgrpp_new_grpp ()

void	libgrpp_grpp_set_local_potential (libgrpp_grpp_t grpp, libgrpp_potential_t pot)

void	libgrpp_grpp_add_averaged_potential (libgrpp_grpp_t grpp, libgrpp_potential_t pot)

void	libgrpp_grpp_add_spin_orbit_potential (libgrpp_grpp_t grpp, libgrpp_potential_t pot)

void	libgrpp_grpp_add_outercore_potential (libgrpp_grpp_t grpp, libgrpp_potential_t pot, libgrpp_shell_t *oc_shell)

void	libgrpp_delete_grpp (libgrpp_grpp_t *)

void	libgrpp_type1_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double rpp_origin, libgrpp_potential_t potential, double *matrix)

void	libgrpp_type2_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double rpp_origin, libgrpp_potential_t potential, double *matrix)

void	libgrpp_spin_orbit_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double rpp_origin, libgrpp_potential_t potential, double so_x_matrix, double so_y_matrix, double *so_z_matrix)

void	libgrpp_outercore_potential_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double rpp_origin, int num_oc_shells, libgrpp_potential_t oc_potentials, libgrpp_shell_t oc_shells, double arep, double esop_x, double esop_y, double *esop_z)

void	libgrpp_full_grpp_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, libgrpp_grpp_t grpp_operator, double grpp_origin, double arep_matrix, double so_x_matrix, double so_y_matrix, double so_z_matrix)

void	libgrpp_type1_integrals_gradient (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double grpp_origin, libgrpp_potential_t potential, double point_3d, double *grad_arep)

void	libgrpp_type2_integrals_gradient (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double grpp_origin, libgrpp_potential_t potential, double point_3d, double *grad_arep)

void	libgrpp_spin_orbit_integrals_gradient (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double grpp_origin, libgrpp_potential_t potential, double point_3d, double grad_so_x, double grad_so_y, double *grad_so_z)

void	libgrpp_outercore_potential_integrals_gradient (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double rpp_origin, int num_oc_shells, libgrpp_potential_t oc_potentials, libgrpp_shell_t oc_shells, double point_3d, double grad_arep, double grad_so_x, double grad_so_y, double grad_so_z)

void	libgrpp_full_grpp_integrals_gradient (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, libgrpp_grpp_t grpp_operator, double grpp_origin, double point_3d, double grad_arep, double grad_so_x, double grad_so_y, double *grad_so_z)

void	libgrpp_nuclear_attraction_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, int nuclear_model, double model_params, double *coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_point_charge (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_charged_ball (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double r_rms, double coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_gaussian_model (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double r_rms, double coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_fermi_model (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double fermi_param_c, double fermi_param_a, double coulomb_matrix)

void	libgrpp_nuclear_attraction_integrals_fermi_bubble_model (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double charge_origin, int charge, double param_c, double param_a, double param_k, double coulomb_matrix)

Enumeration Type Documentation

◆ anonymous enum

anonymous enum

Enumerator
LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE
LIBGRPP_NUCLEAR_MODEL_CHARGED_BALL
LIBGRPP_NUCLEAR_MODEL_GAUSSIAN
LIBGRPP_NUCLEAR_MODEL_FERMI
LIBGRPP_NUCLEAR_MODEL_FERMI_BUBBLE
LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE_NUMERICAL

Definition at line 155 of file libgrpp.h.

Function Documentation

◆ libgrpp_init()

void libgrpp_init ( )

extern

thread-safe initialization

Definition at line 25 of file grpp_init_finalize.c.

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◆ libgrpp_finalize()

void libgrpp_finalize ( )

extern

thread-safe finalization

Definition at line 42 of file grpp_init_finalize.c.

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◆ libgrpp_is_initialized()

int libgrpp_is_initialized ( )

extern

Definition at line 37 of file grpp_init_finalize.c.

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◆ libgrpp_new_potential()

libgrpp_potential_t * libgrpp_new_potential	(	int	L,
		int	J,
		int	num_primitives,
		int *	powers,
		double *	coeffs,
		double *	alpha
	)

constructor for the pseudopotential

Definition at line 32 of file grpp_potential.c.

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◆ libgrpp_delete_potential()

void libgrpp_delete_potential ( libgrpp_potential_t * potential )

Definition at line 63 of file grpp_potential.c.

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◆ libgrpp_potential_value()

double libgrpp_potential_value	(	libgrpp_potential_t *	potential,
		double	r
	)

Definition at line 79 of file grpp_potential.c.

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◆ libgrpp_shrink_potential()

libgrpp_potential_t * libgrpp_shrink_potential ( libgrpp_potential_t * src_potential )

Definition at line 97 of file grpp_potential.c.

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◆ libgrpp_shrink_potential_n0()

libgrpp_potential_t * libgrpp_shrink_potential_n0 ( libgrpp_potential_t * src_potential )

◆ libgrpp_new_shell()

libgrpp_shell_t * libgrpp_new_shell	(	double *	origin,
		int	L,
		int	num_primitives,
		double *	coeffs,
		double *	alpha
	)

constructs new object representing a shell; returns pointer to it.

Definition at line 32 of file grpp_shell.c.

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◆ libgrpp_get_shell_size()

int libgrpp_get_shell_size ( libgrpp_shell_t * shell )

returns number of Cartesian primitives encapsulated inside the shell

Definition at line 98 of file grpp_shell.c.

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◆ libgrpp_delete_shell()

void libgrpp_delete_shell ( libgrpp_shell_t * shell )

destructor for the shell object

Definition at line 103 of file grpp_shell.c.

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◆ libgrpp_generate_shell_cartesians()

int * libgrpp_generate_shell_cartesians ( int L )

Definition at line 110 of file grpp_shell.c.

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◆ libgrpp_shell_deep_copy()

libgrpp_shell_t * libgrpp_shell_deep_copy ( libgrpp_shell_t * src_shell )

creates deep copy of the 'libgrpp_shell_t' object

Definition at line 57 of file grpp_shell.c.

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◆ libgrpp_shell_shrink()

void libgrpp_shell_shrink ( libgrpp_shell_t * shell )

removes primitive gaussians (from the contracted function) with zero coefficients

Definition at line 69 of file grpp_shell.c.

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◆ libgrpp_shell_mult_normcoef()

void libgrpp_shell_mult_normcoef ( libgrpp_shell_t * shell )

multiplies coefficients of the primitive gaussians by their normalization factors

Definition at line 87 of file grpp_shell.c.

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◆ libgrpp_new_grpp()

libgrpp_grpp_t * libgrpp_new_grpp ( )

Definition at line 21 of file grpp.c.

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◆ libgrpp_grpp_set_local_potential()

void libgrpp_grpp_set_local_potential	(	libgrpp_grpp_t *	grpp,
		libgrpp_potential_t *	pot
	)

Definition at line 25 of file grpp.c.

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◆ libgrpp_grpp_add_averaged_potential()

void libgrpp_grpp_add_averaged_potential	(	libgrpp_grpp_t *	grpp,
		libgrpp_potential_t *	pot
	)

Definition at line 34 of file grpp.c.

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◆ libgrpp_grpp_add_spin_orbit_potential()

void libgrpp_grpp_add_spin_orbit_potential	(	libgrpp_grpp_t *	grpp,
		libgrpp_potential_t *	pot
	)

Definition at line 44 of file grpp.c.

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◆ libgrpp_grpp_add_outercore_potential()

void libgrpp_grpp_add_outercore_potential	(	libgrpp_grpp_t *	grpp,
		libgrpp_potential_t *	pot,
		libgrpp_shell_t *	oc_shell
	)

Definition at line 54 of file grpp.c.

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◆ libgrpp_delete_grpp()

void libgrpp_delete_grpp ( libgrpp_grpp_t * grpp )

Definition at line 69 of file grpp.c.

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◆ libgrpp_type1_integrals()

void libgrpp_type1_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	rpp_origin,
		libgrpp_potential_t *	potential,
		double *	matrix
	)

Evaluation of type 1 RPP integrals (scalar-relativistic radially local RPP).

Definition at line 52 of file grpp_type1_integrals.c.

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◆ libgrpp_type2_integrals()

void libgrpp_type2_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	rpp_origin,
		libgrpp_potential_t *	potential,
		double *	matrix
	)

Evaluation of type 2 RPP integrals (scalar-relativistic semilocal RPP with L-projectors).

Definition at line 39 of file grpp_type2_integrals.c.

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◆ libgrpp_spin_orbit_integrals()

void libgrpp_spin_orbit_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	rpp_origin,
		libgrpp_potential_t *	potential,
		double *	so_x_matrix,
		double *	so_y_matrix,
		double *	so_z_matrix
	)

Evaluation of spin-orbit ("type 3") RPP integrals.

The theoretical outline is given in the paper: R. M. Pitzer, N. W. Winter. Spin-orbit (core) and core potential integrals. Int. J. Quantum Chem. 40(6), 773 (1991). doi: 10.1002/qua.560400606 However, the formula on page 776 of Pitzer & Winter is not reproduced in the code exactly.

Definition at line 50 of file grpp_spin_orbit_integrals.c.

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◆ libgrpp_outercore_potential_integrals()

void libgrpp_outercore_potential_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	rpp_origin,
		int	num_oc_shells,
		libgrpp_potential_t **	oc_potentials,
		libgrpp_shell_t **	oc_shells,
		double *	arep,
		double *	esop_x,
		double *	esop_y,
		double *	esop_z
	)

Calculates non-local contributions to the scalar-relativistic ECP and effective spin-orbit interaction matrices from the outercore (OC) potentials.

Definition at line 82 of file grpp_outercore_integrals.c.

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◆ libgrpp_full_grpp_integrals()

void libgrpp_full_grpp_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double *	arep_matrix,
		double *	so_x_matrix,
		double *	so_y_matrix,
		double *	so_z_matrix
	)

Evaluates integrals over the full GRPP operator consisting of three parts:

scalar relativistic (local)
scalar relativistic (semi-local)
effective spin-orbit (semi-local)
outercore potentials (non-local)

See libgrpp.h for the definition of the libgrpp_grpp_t structure.

Definition at line 33 of file grpp_full_grpp_integrals.c.

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◆ libgrpp_type1_integrals_gradient()

void libgrpp_type1_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	grpp_origin,
		libgrpp_potential_t *	potential,
		double *	point_3d,
		double **	grad_arep
	)

Analytic calculation of gradients of LOCAL potential integrals for a given shell pair with respect to the point 'point_3d'.

Definition at line 77 of file grpp_integrals_gradient.c.

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◆ libgrpp_type2_integrals_gradient()

void libgrpp_type2_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	grpp_origin,
		libgrpp_potential_t *	potential,
		double *	point_3d,
		double **	grad_arep
	)

Analytic calculation of gradients of SEMI-LOCAL potential integrals for a given shell pair with respect to the point 'point_3d'.

Definition at line 110 of file grpp_integrals_gradient.c.

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◆ libgrpp_spin_orbit_integrals_gradient()

void libgrpp_spin_orbit_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	grpp_origin,
		libgrpp_potential_t *	potential,
		double *	point_3d,
		double **	grad_so_x,
		double **	grad_so_y,
		double **	grad_so_z
	)

Analytic calculation of gradients of integrals over the effective spin-orbit operator (potential) for a given shell pair (with respect to the point 'point_3d').

Definition at line 144 of file grpp_integrals_gradient.c.

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◆ libgrpp_outercore_potential_integrals_gradient()

void libgrpp_outercore_potential_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	rpp_origin,
		int	num_oc_shells,
		libgrpp_potential_t **	oc_potentials,
		libgrpp_shell_t **	oc_shells,
		double *	point_3d,
		double **	grad_arep,
		double **	grad_so_x,
		double **	grad_so_y,
		double **	grad_so_z
	)

Definition at line 182 of file grpp_integrals_gradient.c.

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◆ libgrpp_full_grpp_integrals_gradient()

void libgrpp_full_grpp_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double *	point_3d,
		double **	grad_arep,
		double **	grad_so_x,
		double **	grad_so_y,
		double **	grad_so_z
	)

Analytic calculation of gradients of GRPP integrals for a given shell pair with respect to the point 'point_3d'. (for the full GRPP operator which includes local, semi-local and non-local parts)

Definition at line 207 of file grpp_integrals_gradient.c.

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◆ libgrpp_nuclear_attraction_integrals()

void libgrpp_nuclear_attraction_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		int	nuclear_model,
		double *	model_params,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions.

nuclear model should be one of: LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE LIBGRPP_NUCLEAR_MODEL_CHARGED_BALL LIBGRPP_NUCLEAR_MODEL_GAUSSIAN LIBGRPP_NUCLEAR_MODEL_FERMI LIBGRPP_NUCLEAR_MODEL_FERMI_BUBBLE LIBGRPP_NUCLEAR_MODEL_POINT_CHARGE_NUMERICAL

Definition at line 80 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_point_charge()

void libgrpp_nuclear_attraction_integrals_point_charge	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the point charge.

Definition at line 175 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_charged_ball()

void libgrpp_nuclear_attraction_integrals_charged_ball	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double	r_rms,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the charged ball.

r_rms stands for the root mean square radius (in bohrs)

Definition at line 192 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_gaussian_model()

void libgrpp_nuclear_attraction_integrals_gaussian_model	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double	r_rms,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the Gaussian distribution.

r_rms stands for the root mean square radius (in bohrs)

Definition at line 213 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_fermi_model()

void libgrpp_nuclear_attraction_integrals_fermi_model	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double	fermi_param_c,
		double	fermi_param_a,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the Fermi distribution.

Model parameters 'c' and 'a' must be given in bohrs.

Definition at line 232 of file grpp_nuclear_attraction.c.

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◆ libgrpp_nuclear_attraction_integrals_fermi_bubble_model()

void libgrpp_nuclear_attraction_integrals_fermi_bubble_model	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	charge_origin,
		int	charge,
		double	param_c,
		double	param_a,
		double	param_k,
		double *	coulomb_matrix
	)

Calculates nuclear attraction integral between two shells represented by contracted Gaussian functions for the electrostatic potential generated by the "Fermi + bubble" distribution.

Model parameters 'c' and 'a' must be given in bohrs. The 'k' constant is dimensionless.

Definition at line 254 of file grpp_nuclear_attraction.c.

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Enumerations

Functions

Enumeration Type Documentation

◆ anonymous enum

Function Documentation

◆ libgrpp_init()

◆ libgrpp_finalize()

◆ libgrpp_is_initialized()

◆ libgrpp_new_potential()

◆ libgrpp_delete_potential()

◆ libgrpp_potential_value()

◆ libgrpp_shrink_potential()

◆ libgrpp_shrink_potential_n0()

◆ libgrpp_new_shell()

◆ libgrpp_get_shell_size()

◆ libgrpp_delete_shell()

◆ libgrpp_generate_shell_cartesians()

◆ libgrpp_shell_deep_copy()

◆ libgrpp_shell_shrink()

◆ libgrpp_shell_mult_normcoef()

◆ libgrpp_new_grpp()

◆ libgrpp_grpp_set_local_potential()

◆ libgrpp_grpp_add_averaged_potential()

◆ libgrpp_grpp_add_spin_orbit_potential()

◆ libgrpp_grpp_add_outercore_potential()

◆ libgrpp_delete_grpp()

◆ libgrpp_type1_integrals()

◆ libgrpp_type2_integrals()

◆ libgrpp_spin_orbit_integrals()

◆ libgrpp_outercore_potential_integrals()

◆ libgrpp_full_grpp_integrals()

◆ libgrpp_type1_integrals_gradient()

◆ libgrpp_type2_integrals_gradient()

◆ libgrpp_spin_orbit_integrals_gradient()

◆ libgrpp_outercore_potential_integrals_gradient()

◆ libgrpp_full_grpp_integrals_gradient()

◆ libgrpp_nuclear_attraction_integrals()

◆ libgrpp_nuclear_attraction_integrals_point_charge()

◆ libgrpp_nuclear_attraction_integrals_charged_ball()

◆ libgrpp_nuclear_attraction_integrals_gaussian_model()

◆ libgrpp_nuclear_attraction_integrals_fermi_model()

◆ libgrpp_nuclear_attraction_integrals_fermi_bubble_model()