ergo
Main Page
Namespaces
Classes
Files
File List
File Members
operator_matrix.h
Go to the documentation of this file.
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
* KohnâSham 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
#ifndef OPERATOR_MATRIX_HEADER
29
#define OPERATOR_MATRIX_HEADER
30
31
#include "
integral_info.h
"
32
#include "
basisinfo.h
"
33
34
35
int
compute_overlap_matrix
(
const
BasisInfoStruct
& basisInfoA,
36
const
BasisInfoStruct
& basisInfoB,
37
ergo_real
* result);
38
39
int
compute_operator_matrix_full
(
const
BasisInfoStruct
& basisInfoA,
40
const
BasisInfoStruct
& basisInfoB,
41
int
pow_x,
42
int
pow_y,
43
int
pow_z,
44
ergo_real
* result);
45
46
int
compute_operator_matrix_sparse
(
const
BasisInfoStruct
& basisInfoA,
47
const
BasisInfoStruct
& basisInfoB,
48
int
pow_x,
49
int
pow_y,
50
int
pow_z,
51
int
n_A,
52
int
n_B,
53
std::vector<int> & nvaluesList,
54
std::vector< std::vector<int> > & colindList,
55
std::vector< std::vector<ergo_real> > & valuesList);
56
57
58
#endif
source
integrals
operator_matrix.h
Generated on Sat Nov 24 2012 09:58:52 for ergo by
1.8.1.2