ergo
densityfitting.h
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1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 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 DENSITYFITTING_HEADER
29 #define DENSITYFITTING_HEADER
30 
31 #include <stdio.h>
32 
33 #include "basisinfo.h"
34 #include "integrals_2el.h"
35 
36 
37 typedef struct {
39  FILE *f;
40  unsigned using_file:1;
41 } DensfitData;
42 
43 DensfitData* densfit_init(const IntegralInfo* integralInfo,
44  const BasisInfoStruct & basisInfoDensFit);
46 
48  const BasisInfoStruct & basisInfoDensFit,
49  ergo_real* result_U_inverse);
50 
51 int densfit_compute_gamma(const IntegralInfo* integralInfo,
52  const BasisInfoStruct & basisInfoMain,
53  const BasisInfoStruct & basisInfoDensFit,
54  ergo_real* densityMatrix,
55  ergo_real* result_gamma,
56  ergo_real threshold);
57 
58 int densfit_compute_c_vector(const IntegralInfo* integralInfo,
59  const BasisInfoStruct & basisInfoDensFit,
60  DensfitData* U_inverse,
61  ergo_real* gamma,
62  ergo_real* result_c_vector);
63 
64 int densfit_compute_J(const IntegralInfo* integralInfo,
65  const BasisInfoStruct & basisInfoMain,
66  const BasisInfoStruct & basisInfoDensFit,
67  ergo_real* c_vector,
68  ergo_real* result_J,
69  ergo_real threshold);
70 
71 #endif /* DENSITYFITTING_HEADER */