ergo
aos.h
Go to the documentation of this file.
1
/* Ergo, version 3.7, a program for linear scaling electronic structure
2
* calculations.
3
* Copyright (C) 2018 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
#if !defined(_AOS_H_)
31
#define _AOS_H_
32
34
#include "
realtype.h
"
35
#include "
basisinfo.h
"
36
41
#define DFT_MAX_BLLEN 192
42
67
void
dft_get_orbs
(
int
nvclen,
ergo_real
*gao,
68
const
ergo_real
(*coor)[3],
69
int
nblcnt,
int
(*iblcks)[2],
70
int
nder,
71
const
BasisInfoStruct
& bis);
72
73
#endif
/* _AOS_H_ */
ergo_real
double ergo_real
Definition:
realtype.h:69
basisinfo.h
Code for setting up basis functions starting from shells.
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
dft_get_orbs
void dft_get_orbs(int nvclen, ergo_real *gao, const ergo_real(*coor)[3], int nblcnt, int(*iblcks)[2], int nder, const BasisInfoStruct &bis)
Computes values of basis functions at specified points in space.
Definition:
aos.cc:193
BasisInfoStruct
Definition:
basisinfo.h:112
source
dft
aos.h
Generated on Tue Jul 10 2018 16:57:49 for ergo by
1.8.14