libgrpp.h

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/*----------------------------------------------------------------------------*/
/*  CP2K: A general program to perform molecular dynamics simulations         */
/*  Copyright 2000-2025 CP2K developers group <https://cp2k.org>              */
/*                                                                            */
/*  SPDX-License-Identifier: MIT                                              */
/*----------------------------------------------------------------------------*/
 
/*
 *  libgrpp - a library for the evaluation of integrals over
 *            generalized relativistic pseudopotentials.
 *
 *  Copyright (C) 2021-2023 Alexander Oleynichenko
 */
 
#ifndef LIBGRPP_LIBGRPP_H
#define LIBGRPP_LIBGRPP_H
 
#include "grpp_parameters.h"
#include "libgrpp_types.h"
 
/*
 * other integrals
 */
 
#include "grpp_kinetic.h"
#include "grpp_momentum.h"
#include "grpp_overlap.h"
#include "grpp_overlap_gradient.h"
 
/*
 * models of nuclear charge density distribution
 */
 
#include "grpp_nuclear_models.h"
 
extern void libgrpp_init();
extern void libgrpp_finalize();
extern 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 *);
 
/*
 * integrators: pseudopotential
 */
 
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);
 
/*
 * gradients of pseudopotential matrix elements
 * with respect to nuclear coordinates
 */
 
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);
 
/*
 * integrator for nuclear attraction integrals
 */
 
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
};
 
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);
 
#endif // LIBGRPP_LIBGRPP_H