ergo
integrals_2el_repeating.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_2EL_REPEATING
29 #define INTEGRALS_2EL_REPEATING
30 
31 
32 #include "basisinfo.h"
33 
35 {
36  public:
37  IntegratorCase(int Nmax_in,
38  int noOfMonomials,
39  ergo_real exponent_in,
40  const ergo_real* newList);
42  int Nmax;
45 };
46 
48 {
49  public:
50  explicit IntegratorWithMemory(const IntegralInfo* b);
52 
54 
55  private:
57  int noOfCases;
59 };
60 
61 
62 
63 #endif
double ergo_real
Definition: realtype.h:53
IntegratorCase ** caseList
Definition: integrals_2el_repeating.h:58
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
IntegratorCase(int Nmax_in, int noOfMonomials, ergo_real exponent_in, const ergo_real *newList)
Definition: integrals_2el_repeating.cc:45
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: integrals_2el_repeating.h:47
Definition: integrals_2el_repeating.h:34
int noOfCases
Definition: integrals_2el_repeating.h:57
~IntegratorCase()
Definition: integrals_2el_repeating.cc:57
ergo_real exponent
Definition: integrals_2el_repeating.h:43
const IntegralInfo * integralInfo
Definition: integrals_2el_repeating.h:56
ergo_real * list
Definition: integrals_2el_repeating.h:44
int Nmax
Definition: integrals_2el_repeating.h:42
Definition: basisinfo.h:43