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 basisset.h 31 32 \brief Code for representing basis set information for Gaussian 33 basis sets, and for parsing a text file specifying such a 34 basisset. 35 36 @author: Elias Rudberg <em>responsible</em>. 37 */ 38 39 /* -*-mode:c; c-style:k&r; c-basic-offset:4; indent-tabs-mode: nil -*- */ 40 #ifndef BASISSET_HEADER 41 #define BASISSET_HEADER 42 43 #include <vector> 44 #include "realtype.h" 45 #include "polydegree.h" 46 47 #define MAX_NO_OF_ATOM_TYPES 100 48 49 #ifndef BASIS_FUNC_POLY_MAX_DEGREE 50 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined. 51 #endif 52 #if BASIS_FUNC_POLY_MAX_DEGREE<6 53 #define MAX_NO_OF_SHELLS_PER_ATOM 44 54 #else 55 #define MAX_NO_OF_SHELLS_PER_ATOM 88 56 #endif 57 58 #define MAX_NO_OF_CONTR 44 59 60 typedef struct 61 { 62 int type; 63 int contrCount; 64 int shell_ID; 65 ergo_real exponentList[MAX_NO_OF_CONTR]; 66 ergo_real coeffList[MAX_NO_OF_CONTR]; 67 } basisset_shell_struct; 68 69 typedef struct 70 { 71 int noOfShells; 72 basisset_shell_struct shells[MAX_NO_OF_SHELLS_PER_ATOM]; 73 } basisset_atom_struct; 74 75 struct basisset_info { 76 std::vector<basisset_atom_struct> atoms; 77 basisset_info(); 78 void clear(); 79 // Stuff needed for Chunks&Tasks usage 80 void write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const; 81 size_t get_size() const; 82 void assign_from_buffer ( char const * dataBuffer, size_t const bufferSize); 83 }; 84 85 int read_basisset_file(basisset_info & result, 86 const char* fileName, 87 int dirc, 88 const char *dirv[], 89 int print_raw); 90 91 92 #endif 93