ergo
basisset.h
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1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 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 /* -*-mode:c; c-style:k&r; c-basic-offset:4; indent-tabs-mode: nil -*- */
29 #ifndef BASISSET_HEADER
30 #define BASISSET_HEADER
31 
32 #include "realtype.h"
33 #include "polydegree.h"
34 
35 #define MAX_NO_OF_ATOM_TYPES 100
36 
37 #ifndef BASIS_FUNC_POLY_MAX_DEGREE
38 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
39 #endif
40 #if BASIS_FUNC_POLY_MAX_DEGREE<6
41 #define MAX_NO_OF_SHELLS_PER_ATOM 44
42 #else
43 #define MAX_NO_OF_SHELLS_PER_ATOM 88
44 #endif
45 
46 #define MAX_NO_OF_CONTR 44
47 
48 typedef struct
49 {
50  int type;
52  int shell_ID;
53  ergo_real exponentList[MAX_NO_OF_CONTR];
56 
57 typedef struct
58 {
62 
63 typedef struct
64 {
67 
69  const char* fileName,
70  int dirc,
71  const char *dirv[],
72  int print_raw);
73 
74 
75 #endif