ergo
integrals_2el_repeating.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 
39 #ifndef INTEGRALS_2EL_REPEATING
40 #define INTEGRALS_2EL_REPEATING
41 
42 
43 #include "basisinfo.h"
44 
46 {
47  public:
48  IntegratorCase(int Nmax_in,
49  int noOfMonomials,
50  ergo_real exponent_in,
51  const ergo_real* newList);
53  int Nmax;
56 };
57 
59 {
60  public:
61  explicit IntegratorWithMemory(const IntegralInfo* b);
63 
65 
66  private:
68  int noOfCases;
70 };
71 
72 
73 
74 #endif
~IntegratorWithMemory()
Definition: integrals_2el_repeating.cc:82
double ergo_real
Definition: realtype.h:69
IntegratorCase ** caseList
Definition: integrals_2el_repeating.h:69
Code for setting up basis functions starting from shells.
IntegratorCase(int Nmax_in, int noOfMonomials, ergo_real exponent_in, const ergo_real *newList)
Definition: integrals_2el_repeating.cc:53
Definition: basisinfo.h:50
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Definition: integrals_2el_repeating.h:58
Definition: integrals_2el_repeating.h:45
int noOfCases
Definition: integrals_2el_repeating.h:68
~IntegratorCase()
Definition: integrals_2el_repeating.cc:65
ergo_real exponent
Definition: integrals_2el_repeating.h:54
const IntegralInfo * integralInfo
Definition: integrals_2el_repeating.h:67
ergo_real do_2e_integral(const DistributionSpecStruct *psi)
Definition: integrals_2el_repeating.cc:90
ergo_real * list
Definition: integrals_2el_repeating.h:55
int Nmax
Definition: integrals_2el_repeating.h:53
IntegratorWithMemory(const IntegralInfo *b)
Definition: integrals_2el_repeating.cc:75