ergo
integrals_hermite.h
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1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 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_HERMITE_HEADER
29 #define INTEGRALS_HERMITE_HEADER
30 
31 #include "realtype.h"
32 #include "integral_info.h"
33 
34 int get_related_integrals_hermite(const IntegralInfo & integralInfo,
35  const JK::ExchWeights & paramsCAM,
36  int n1max, int noOfMonomials_1,
37  int n2max, int noOfMonomials_2,
38  ergo_real dx0,
39  ergo_real dx1,
40  ergo_real dx2,
41  ergo_real alpha0,
42  ergo_real resultPreFactor,
43  ergo_real* primitiveIntegralList);
44 
45 
46 #endif
double ergo_real
Definition: realtype.h:53
Definition: integral_info.h:130
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights &paramsCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:50