ergo
integrals_2el_explicit.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 #ifndef INTEGRALS_2EL_EXPLICIT_HEADER
29 #define INTEGRALS_2EL_EXPLICIT_HEADER
30 
31 
32 #include "basisinfo.h"
33 
35  int nu,
36  int la,
37  int si,
38  const BasisInfoStruct & basisInfo,
39  const IntegralInfo & integralInfo);
40 
42  const IntegralInfo & integralInfo,
43  ergo_real** resultList,
44  ergo_real** densList,
45  int noOfMatrices,
46  ergo_real threshold);
47 
48 int compute_2e_matrix_simple(const BasisInfoStruct & basisInfo,
49  const IntegralInfo & integralInfo,
50  ergo_real hf_weight,
51  ergo_real* result,
52  const ergo_real* dens);
53 
54 
55 #endif /* INTEGRALS_2EL_EXPLICIT_HEADER */
double ergo_real
Definition: realtype.h:53
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:134
ergo_real do_2e_integral(int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: integrals_2el_explicit.cc:65
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:292
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: basisinfo.h:111