ergo
Main Page
Namespaces
Classes
Files
File List
File Members
tdhf_dynamics.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 TDHF_DYNAMICS_HEADER
29
#define TDHF_DYNAMICS_HEADER
30
31
#include "
basisinfo.h
"
32
#include "
matrix_typedefs.h
"
33
#include "
scf.h
"
34
35
void
do_tdhf_dynamics
(
const
BasisInfoStruct
& basisInfo,
36
const
IntegralInfo
& integralInfo,
37
const
Molecule
& molecule,
38
const
Molecule
& extraCharges,
39
const
SCF::MatOptions
& matOpts,
40
const
JK::ExchWeights
& CAM_params,
41
const
JK::Params
& J_K_params,
42
const
symmMatrix
& FockMatrix,
43
const
symmMatrix
& densityMatrix,
44
const
symmMatrix
& S_symm,
45
const
triangMatrix
& invCholFactor);
46
47
48
#endif
source
scf
tdhf_dynamics.h
Generated on Sat Nov 24 2012 09:59:04 for ergo by
1.8.1.2