ergo
integrals_2el_exchange.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_EXCHANGE_HEADER
29 #define INTEGRALS_2EL_EXCHANGE_HEADER
30 
31 #include "basisinfo.h"
32 #include "integrals_2el.h"
33 #include "csr_matrix.h"
34 
35 int
36 compute_K_by_boxes(const BasisInfoStruct & basisInfo,
37  const IntegralInfo & integralInfo,
38  const JK::ExchWeights & CAM_params_in,
39  const JK::Params& J_K_params,
40  ergo_real* K,
41  csr_matrix_struct* K_CSR,
42  const ergo_real* dens,
43  csr_matrix_struct* densCSR,
44  int symmetryFlag);
45 
46 #endif
double ergo_real
Definition: realtype.h:53
Definition: integrals_2el.h:36
Definition: integral_info.h:130
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: csr_matrix.h:40
int compute_K_by_boxes(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, ergo_real *K, csr_matrix_struct *K_CSR, const ergo_real *dens, csr_matrix_struct *densCSR, int symmetryFlag)
Definition: integrals_2el_exchange.cc:1395
Definition: basisinfo.h:111