1 /* Ergo, version 3.8, a program for linear scaling electronic structure 2 * calculations. 3 * Copyright (C) 2019 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 30 /** @file integrals_1el_potential.h 31 32 @brief Code for 1-electron integrals, computation of 33 electron-nuclear potential energy matrix V. 34 35 @author: Elias Rudberg <em>responsible</em> 36 */ 37 38 #ifndef INTEGRALS_1EL_POTENTIAL 39 #define INTEGRALS_1EL_POTENTIAL 40 41 #include "basisinfo.h" 42 #include "basis_func_pair_list_1el.h" 43 #include "csr_matrix.h" 44 45 ergo_real simplePrimVintegral_list(const DistributionSpecStruct* list, 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 57 int compute_V_and_gradient_linear(const BasisInfoStruct& basisInfo, 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 84