ergo
basisset.h
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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
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
60typedef struct
61{
62 int type;
68
69typedef struct
70{
74
76 std::vector<basisset_atom_struct> atoms;
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
86 const char* fileName,
87 int dirc,
88 const char *dirv[],
89 int print_raw);
90
91
92#endif
#define MAX_NO_OF_SHELLS_PER_ATOM
Definition: basisset.h:53
#define MAX_NO_OF_CONTR
Definition: basisset.h:58
int read_basisset_file(basisset_info &result, const char *fileName, int dirc, const char *dirv[], int print_raw)
Definition: basisset.cc:115
Constant determining which kinds of Gaussian basis functions are allowed; s, p, d,...
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition: realtype.h:69
Definition: basisset.h:70
int noOfShells
Definition: basisset.h:71
Definition: basisset.h:75
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Definition: basisset.cc:64
void clear()
Definition: basisset.cc:60
std::vector< basisset_atom_struct > atoms
Definition: basisset.h:76
size_t get_size() const
Definition: basisset.cc:70
basisset_info()
Definition: basisset.cc:55
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Definition: basisset.cc:74
Definition: basisset.h:61
int shell_ID
Definition: basisset.h:64
int type
Definition: basisset.h:62
int contrCount
Definition: basisset.h:63