ergo
tdhf_dynamics.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 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
38
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
47void 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
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
Parameters related to TDHF electron dynamics.
Header file with typedefs for matrix and vector types.
Code for classes containing various options related to self-consistent field (SCF) calculations.
Definition basisinfo.h:112
Definition electron_dynamics.h:47
Definition integral_info.h:148
Definition integrals_2el.h:45
An object respresenting the configuration of the matrix library.
Definition scf.h:276
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
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69
MatrixTriangular< real, matri > triangMatrix
Definition test_LanczosSeveralLargestEig.cc:70