ergo
integrals_2el_explicit.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_2EL_EXPLICIT_HEADER
39#define INTEGRALS_2EL_EXPLICIT_HEADER
40
41
42#include "basisinfo.h"
43
45 int nu,
46 int la,
47 int si,
48 const BasisInfoStruct & basisInfo,
49 const IntegralInfo & integralInfo);
50
52 int nu,
53 int la,
54 int si,
55 const BasisInfoStruct & basisInfo_mu,
56 const BasisInfoStruct & basisInfo_nu,
57 const BasisInfoStruct & basisInfo_la,
58 const BasisInfoStruct & basisInfo_si,
59 const IntegralInfo & integralInfo);
60
62 const IntegralInfo & integralInfo,
63 ergo_real** resultList,
64 ergo_real** densList,
65 int noOfMatrices,
66 ergo_real threshold);
67
68int compute_2e_matrix_simple(const BasisInfoStruct & basisInfo,
69 const IntegralInfo & integralInfo,
70 ergo_real hf_weight,
71 ergo_real* result,
72 const ergo_real* dens);
73
74
75#endif /* INTEGRALS_2EL_EXPLICIT_HEADER */
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
ergo_real do_2e_integral(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:75
int compute_2e_matrix_simple(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real hf_weight, ergo_real *result, const ergo_real *dens)
compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.
Definition: integrals_2el_explicit.cc:165
int compute_2e_matrix_list_explicit(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real **resultList, ergo_real **densList, int noOfMatrices, ergo_real threshold)
Definition: integrals_2el_explicit.cc:323
ergo_real do_2e_integral_general(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo_mu, const BasisInfoStruct &basisInfo_nu, const BasisInfoStruct &basisInfo_la, const BasisInfoStruct &basisInfo_si, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:93
double ergo_real
Definition: realtype.h:69
Definition: basisinfo.h:112