ergo
integrals_1el_potential.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_1EL_POTENTIAL
29 #define INTEGRALS_1EL_POTENTIAL
30 
31 #include "basisinfo.h"
33 
34 
36  int nPrims,
37  const Atom* atom,
38  ergo_real threshold,
39  const IntegralInfo & integralInfo);
40 
41 int compute_V_matrix_full(const BasisInfoStruct& basisInfo,
42  const IntegralInfo& integralInfo,
43  int nAtoms,
44  const Atom* atomList,
45  ergo_real threshold,
46  ergo_real* result);
47 
49  const IntegralInfo& integralInfo,
50  const Molecule& molecule,
51  ergo_real threshold,
52  ergo_real boxSize,
53  const basis_func_index_pair_struct_1el* basisFuncIndexPairList,
54  ergo_real* V_list,
55  int noOfBasisFuncIndexPairs,
56  bool compute_gradient_also,
57  const ergo_real* D_list, // List of corresponding density matrix elemets; used for compute_gradient_also case, NULL otherwise
58  ergo_real* result_gradient_list // list of result gradient values; used for compute_gradient_also case, NULL otherwise
59  );
60 
61 
62 #endif
double ergo_real
Definition: realtype.h:53
int compute_V_matrix_full(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_potential.cc:1215
ergo_real simplePrimVintegral_list(DistributionSpecStruct *list, int nPrims, const Atom *atom, ergo_real threshold, const IntegralInfo &integralInfo)
Definition: integrals_1el_potential.cc:1196
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int compute_V_and_gradient_linear(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, ergo_real *V_list, int noOfBasisFuncIndexPairs, bool compute_gradient_also, const ergo_real *D_list, ergo_real *result_gradient_list)
Definition: integrals_1el_potential.cc:883
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:40
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: basisinfo.h:111
Definition: basis_func_pair_list_1el.h:37
Definition: basisinfo.h:43