ergo
densitymanager.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 
38 #include "basisinfo.h"
39 
40 /*
41 get_no_of_primitives_for_density is a helper function for
42 get_density. Call get_no_of_primitives_for_density to find out
43 how long the result list needs to be.
44 A negative return value indicates failure.
45 */
47  const ergo_real *dmat,
48  const BasisInfoStruct & basisInfo);
49 
50 /*
51 get_density creates the list resultRho using information from
52 basisInfo and dmat, using given threshold.
53 A negative return value indicates failure.
54 */
55 int get_density(const BasisInfoStruct & basisInfo,
56  const ergo_real* dmat, /* density matrix */
57  ergo_real cutoff, /* threshold */
58  int maxCountRho, /* maxcount for result list */
59  DistributionSpecStruct* resultRho);
60 
63  ergo_real mid_x,
64  ergo_real mid_y,
65  ergo_real mid_z,
66  ergo_real box_width);
67 
70  ergo_real* minVect,
71  ergo_real* maxVect,
72  std::vector<int> monomialIntsAdd = std::vector<int>(3, 0));
73 
double ergo_real
Definition: realtype.h:69
Code for setting up basis functions starting from shells.
ergo_real integrate_density_in_box(int nPrims, DistributionSpecStruct *rho, ergo_real mid_x, ergo_real mid_y, ergo_real mid_z, ergo_real box_width)
Definition: densitymanager.cc:115
Definition: basisinfo.h:50
Definition: basisinfo.h:112
int get_no_of_primitives_for_density(ergo_real cutoff, const ergo_real *dmat, const BasisInfoStruct &basisInfo)
Definition: densitymanager.cc:157
ergo_real integrate_density_in_box_2(int nPrims, DistributionSpecStruct *rho, ergo_real *minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd=std::vector< int >(3, 0))
Definition: densitymanager.cc:140
int get_density(const BasisInfoStruct &basisInfo, const ergo_real *dmat, ergo_real cutoff, int maxCountRho, DistributionSpecStruct *resultRho)
Definition: densitymanager.cc:335