ergo
integrals_1el_potential.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 #ifndef INTEGRALS_1EL_POTENTIAL
39 #define INTEGRALS_1EL_POTENTIAL
40 
41 #include "basisinfo.h"
43 #include "csr_matrix.h"
44 
46  int nPrims,
47  const Atom & atom,
48  const IntegralInfo & integralInfo);
49 
50 int compute_V_matrix_full(const BasisInfoStruct& basisInfo,
51  const IntegralInfo& integralInfo,
52  int nAtoms,
53  const Atom* atomList,
54  ergo_real threshold,
55  ergo_real* result);
56 
58  const IntegralInfo& integralInfo,
59  const Molecule& molecule,
60  ergo_real threshold,
61  ergo_real boxSize,
62  const basis_func_index_pair_struct_1el* basisFuncIndexPairList,
63  ergo_real* V_list,
64  int noOfBasisFuncIndexPairs,
65  bool compute_gradient_also,
66  const ergo_real* D_list, // List of corresponding density matrix elemets; used for compute_gradient_also case, NULL otherwise
67  ergo_real* result_gradient_list, // list of result gradient values; used for compute_gradient_also case, NULL otherwise
68  ergo_real & result_nuclearRepulsionEnergy
69  );
70 
71 int compute_V_hierarchical(const BasisInfoStruct& basisInfo,
72  const IntegralInfo& integralInfo,
73  const Molecule& molecule,
74  ergo_real threshold,
75  ergo_real boxSize,
76  const basis_func_index_pair_struct_1el* basisFuncIndexPairList,
77  int noOfBasisFuncIndexPairs,
78  csr_matrix_struct* V_CSR,
79  ergo_real & result_nuclearRepulsionEnergy
80  );
81 
82 
83 #endif
ergo_real simplePrimVintegral_list(const DistributionSpecStruct *list, int nPrims, const Atom &atom, const IntegralInfo &integralInfo)
Definition: integrals_1el_potential.cc:1556
double ergo_real
Definition: realtype.h:69
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:1570
Compressed sparse row (CSR) matrix functionality.
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Definition: basisinfo.h:50
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
int compute_V_hierarchical(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, int noOfBasisFuncIndexPairs, csr_matrix_struct *V_CSR, ergo_real &result_nuclearRepulsionEnergy)
Definition: integrals_1el_potential.cc:1415
Definition: csr_matrix.h:50
Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals...
Definition: basisinfo.h:112
Definition: basis_func_pair_list_1el.h:47
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, ergo_real &result_nuclearRepulsionEnergy)
Definition: integrals_1el_potential.cc:1108