ergo
integrals_2el_explicit.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 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 
68 int 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 */
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
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
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
Code for setting up basis functions starting from shells.
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
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Definition: basisinfo.h:112