ergo
integrals_general.h
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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
38#ifndef INTEGRALS_GENERAL_HEADER
39#define INTEGRALS_GENERAL_HEADER
40
41#include "integral_info.h"
42#include "basisinfo.h"
43
44#ifndef BASIS_FUNC_POLY_MAX_DEGREE
45#error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
46#endif
47#if BASIS_FUNC_POLY_MAX_DEGREE<6
48const int POLY_PRODUCT_MAX_DISTRS = 10000;
49#else
50const int POLY_PRODUCT_MAX_DISTRS = 20000;
51#endif
52
53typedef struct{
57
59 const DistributionSpecStruct& primB,
60 DistributionSpecStruct resultList[],
61 int maxCount,
62 ergo_real threshold);
63
64int get_product_simple_primitives(const BasisInfoStruct & basisInfoA, int iA,
65 const BasisInfoStruct & basisInfoB, int iB,
66 DistributionSpecStruct resultList[],
67 int maxCount,
68 ergo_real threshold);
69
71
73 polydeg1struct* polydeg1,
74 int dim,
75 ergo_real a[]);
76
78
80
81int get_basis_func_extent_list(const BasisInfoStruct & basisInfo,
82 ergo_real* basisFuncExtentList,
83 ergo_real maxAbsValue);
84
85#endif
Code for setting up basis functions starting from shells.
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
const int POLY_PRODUCT_MAX_DISTRS
Definition integrals_general.h:48
ergo_real get_max_basis_func_abs_value(const BasisInfoStruct &basisInfo)
Computes an estimate for the largest absolute value that any basis function takes.
Definition integrals_general.cc:378
int multiply_polynomials(ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[])
Definition integrals_general.cc:60
int get_product_simple_prims(const DistributionSpecStruct &primA, const DistributionSpecStruct &primB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition integrals_general.cc:91
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition integrals_general.cc:402
ergo_real compute_integral_of_simple_prim(const DistributionSpecStruct &distr)
Definition integrals_general.cc:318
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition integrals_general.cc:268
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
Definition integrals_general.cc:343
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
Definition basisinfo.h:50
Definition integrals_general.h:53
ergo_real a0
Definition integrals_general.h:54
ergo_real a1
Definition integrals_general.h:55