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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file hermite_conversion_prep.h
@brief Code for conversion between integrals computed for Hermite
Gaussians and Cartesian Gaussians, using saved information from a
preparatory step that can be done once and re-used many times.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef HERMITE_CONVERSION_PREP_HEADER
#define HERMITE_CONVERSION_PREP_HEADER
#include <cstring>
#include "realtype.h"
#include "polydegree.h"
#include "monomial_info.h"
#include "simple_sparse_mat.h"
struct hermite_conversion_contrib_struct
{
int destIndex;
int sourceIndex;
int a_power;
int dummy;
ergo_real coeff;
};
typedef hermite_conversion_contrib_struct * hermite_conversion_contrib_struct_ptr;
struct hermite_conversion_element_struct {
int idx_j;
int idx_k;
int a_power;
int dummy;
ergo_real coeff;
};
typedef hermite_conversion_element_struct * hermite_conversion_element_struct_ptr;
const int HERMITE_CONVERSION_MAX_N = BASIS_FUNC_POLY_MAX_DEGREE*2;
class hermite_conversion_info_struct {
private:
hermite_conversion_contrib_struct_ptr list_right[HERMITE_CONVERSION_MAX_N+1][HERMITE_CONVERSION_MAX_N+1];
hermite_conversion_contrib_struct_ptr list_left [HERMITE_CONVERSION_MAX_N+1][HERMITE_CONVERSION_MAX_N+1];
int counters_right[HERMITE_CONVERSION_MAX_N+1][HERMITE_CONVERSION_MAX_N+1];
int counters_left [HERMITE_CONVERSION_MAX_N+1][HERMITE_CONVERSION_MAX_N+1];
// Simple lists used to represent conversion matrices
hermite_conversion_element_struct_ptr list_right_simple[HERMITE_CONVERSION_MAX_N+1];
hermite_conversion_element_struct_ptr list_left_simple [HERMITE_CONVERSION_MAX_N+1];
int counters_right_simple[HERMITE_CONVERSION_MAX_N+1];
int counters_left_simple [HERMITE_CONVERSION_MAX_N+1];
void clear_lists();
public:
void init(const monomial_info_struct & monomial_info);
hermite_conversion_info_struct();
~hermite_conversion_info_struct();
int multiply_by_hermite_conversion_matrix_from_right(const monomial_info_struct & monomial_info,
int n1max,
int n2max,
ergo_real a,
ergo_real* A,
ergo_real* result) const;
int multiply_by_hermite_conversion_matrix_from_left(const monomial_info_struct & monomial_info,
int n1max,
int n2max,
ergo_real a,
ergo_real* A,
ergo_real* result) const;
int get_hermite_conversion_matrix_right(const monomial_info_struct & monomial_info,
int nmax,
ergo_real a,
ergo_real* result) const;
int get_hermite_conversion_matrix_left(const monomial_info_struct & monomial_info,
int nmax,
ergo_real a,
ergo_real* result) const;
int get_hermite_conversion_matrix_right_sparse(const monomial_info_struct & monomial_info,
int nmax,
ergo_real a,
i_j_val_struct* result) const;
// Stuff needed for Chunks&Tasks usage
hermite_conversion_info_struct(const hermite_conversion_info_struct & other);
void write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const;
size_t get_size() const;
void assign_from_buffer ( char const * dataBuffer, size_t const bufferSize);
};
#endif
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