ergo
tdhf_dynamics.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 
39 #ifndef TDHF_DYNAMICS_HEADER
40 #define TDHF_DYNAMICS_HEADER
41 
42 #include "basisinfo.h"
43 #include "matrix_typedefs.h"
44 #include "scf.h"
45 #include "electron_dynamics.h"
46 
47 void do_tdhf_dynamics(const BasisInfoStruct & basisInfo,
48  const IntegralInfo & integralInfo,
49  const Molecule & molecule,
50  const Molecule & extraCharges,
51  const SCF::MatOptions& matOpts,
52  const JK::ExchWeights & CAM_params,
53  const JK::Params & J_K_params,
54  const symmMatrix & FockMatrix,
55  const symmMatrix & densityMatrix,
56  const symmMatrix & S_symm,
57  const triangMatrix & invCholFactor,
58  const ED::Params & params);
59 
60 
61 #endif
Definition: electron_dynamics.h:46
Definition: integrals_2el.h:44
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Definition: integral_info.h:147
MatrixTriangular< real, matri > triangMatrix
Definition: test_LanczosSeveralLargestEig.cc:70
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Code for classes containing various options related to self-consistent field (SCF) calculations...
Parameters related to TDHF electron dynamics.
Definition: basisinfo.h:112
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:354
An object respresenting the configuration of the matrix library.
Definition: scf.h:268