1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 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 
30 /** @file integrals_2el_explicit.h
31 
32     @brief Code for explicit computation of 4-index 2-electron
33     integrals.
34 
35     @author: Elias Rudberg <em>responsible</em>
36 */
37 
38 #ifndef INTEGRALS_2EL_EXPLICIT_HEADER
39 #define INTEGRALS_2EL_EXPLICIT_HEADER
40 
41 
42 #include "basisinfo.h"
43 
44 ergo_real do_2e_integral(int mu,
45 			 int nu,
46 			 int la,
47 			 int si,
48 			 const BasisInfoStruct & basisInfo,
49 			 const IntegralInfo & integralInfo);
50 
51 ergo_real do_2e_integral_general(int mu,
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 
61 int compute_2e_matrix_list_explicit(const BasisInfoStruct & basisInfo,
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 */
76