1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
|
/*
* Copyright 2015 Anton Khirnov <anton@khirnov.net>
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*/
#ifndef BRILL_DATA_BASIS_H
#define BRILL_DATA_BASIS_H
enum BSEvalType {
BS_EVAL_TYPE_VALUE,
BS_EVAL_TYPE_DIFF1,
BS_EVAL_TYPE_DIFF2,
};
enum BasisFamily {
BASIS_FAMILY_SB_EVEN,
BASIS_FAMILY_COS_EVEN,
};
typedef struct BasisSetContext BasisSetContext;
BasisSetContext *bdi_basis_init(enum BasisFamily family, double sf);
void bdi_basis_free(BasisSetContext **s);
double bdi_basis_eval(BasisSetContext *s, enum BSEvalType type,
double coord, int order);
double bdi_basis_eval_multi(BasisSetContext *s, double coord, double **out,
int order_start, int order_end);
double bdi_basis_colloc_point(BasisSetContext *s, int idx, int order);
#endif /* BRILL_DATA_BASIS_H */
|
