ergo
tdhf_dynamics.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 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 #ifndef TDHF_DYNAMICS_HEADER
29 #define TDHF_DYNAMICS_HEADER
30 
31 #include "basisinfo.h"
32 #include "matrix_typedefs.h"
33 #include "scf.h"
34 #include "electron_dynamics.h"
35 
36 void do_tdhf_dynamics(const BasisInfoStruct & basisInfo,
37  const IntegralInfo & integralInfo,
38  const Molecule & molecule,
39  const Molecule & extraCharges,
40  const SCF::MatOptions& matOpts,
41  const JK::ExchWeights & CAM_params,
42  const JK::Params & J_K_params,
43  const symmMatrix & FockMatrix,
44  const symmMatrix & densityMatrix,
45  const symmMatrix & S_symm,
46  const triangMatrix & invCholFactor,
47  const ED::Params & params);
48 
49 
50 #endif
Definition: electron_dynamics.h:37
Definition: integrals_2el.h:36
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
Definition: integral_info.h:120
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: basisinfo.h:111
Header file with typedefs for matrix and vector types.
void do_tdhf_dynamics(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, const SCF::MatOptions &matOpts, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, const symmMatrix &FockMatrix, const symmMatrix &densityMatrix, const symmMatrix &S_symm, const triangMatrix &invCholFactor, const ED::Params &params)
Definition: tdhf_dynamics.cc:338
An object respresenting the configuration of the matrix library.
Definition: scf.h:225