ergo
monomial_info.h
Go to the documentation of this file.
1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
39#ifndef MONOMIAL_INFO_HEADER
40#define MONOMIAL_INFO_HEADER
41
42#include <cstring>
43#include "polydegree.h"
44
45/* We need a monomial degree that is 4 times the highest
46 basisfunction polynomial degree, to handle two-electron integrals.
47*/
49
50typedef struct
51{
52 int ix;
53 int iy;
54 int iz;
56
58{
63 void init();
66 // Stuff needed for Chunks&Tasks usage
68 void write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const;
69 size_t get_size() const;
70 void assign_from_buffer ( char const * dataBuffer, size_t const bufferSize);
71};
72
73#endif
const int MONOMIAL_N_MAX
Definition: monomial_info.h:48
Constant determining which kinds of Gaussian basis functions are allowed; s, p, d,...
#define BASIS_FUNC_POLY_MAX_DEGREE
Definition: polydegree.h:51
Definition: monomial_info.h:58
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Function needed for Chunks&Tasks usage.
Definition: monomial_info.cc:110
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Function needed for Chunks&Tasks usage.
Definition: monomial_info.cc:138
monomial_info_struct()
Definition: monomial_info.cc:85
monomial_struct * monomial_list
Definition: monomial_info.h:60
void init()
Definition: monomial_info.cc:45
size_t get_size() const
Function needed for Chunks&Tasks usage.
Definition: monomial_info.cc:130
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
int noOfMonomialsTot
Definition: monomial_info.h:59
~monomial_info_struct()
Definition: monomial_info.cc:94
int monomial_index_list[MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1]
Definition: monomial_info.h:62
Definition: monomial_info.h:51
int iz
Definition: monomial_info.h:54
int iy
Definition: monomial_info.h:53
int ix
Definition: monomial_info.h:52