ergo
densfromf_full.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
37
38#ifndef DENSFROMFFULLHEADER
39#define DENSFROMFFULLHEADER
40
41#include <vector>
42#include "realtype.h"
43
44int get_F_orbs(int n,
45 const ergo_real* F,
46 const ergo_real* ovl,
47 ergo_real* cmo,
48 ergo_real* eigv);
49
51 int noOfOccupiedOrbs,
52 ergo_real* result_P,
53 const ergo_real* F,
54 const ergo_real* ovl,
55 ergo_real factor,
56 ergo_real electronicTemperature,
57 ergo_real & resultEntropyTerm,
58 ergo_real & resultHomoLumoGap,
59 int store_all_eigenvalues_to_file,
60 int number_of_occ_eigenvectors,
61 int number_of_unocc_eigenvectors,
62 std::vector<std::vector<ergo_real> > &eigVecOCC,
63 std::vector<std::vector<ergo_real> > &eigVecUNOCC,
64 std::vector<ergo_real> &eigValOCC,
65 std::vector<ergo_real> &eigValUNOCC );
66
67#endif
int get_F_orbs(int n, const ergo_real *F, const ergo_real *ovl, ergo_real *cmo, ergo_real *eigv)
get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f.
Definition densfromf_full.cc:63
int get_dens_from_fock_full(int n, int noOfOccupiedOrbs, ergo_real *result_P, const ergo_real *F, const ergo_real *ovl, ergo_real factor, ergo_real electronicTemperature, ergo_real &resultEntropyTerm, ergo_real &resultHomoLumoGap, int store_all_eigenvalues_to_file, int number_of_occ_eigenvectors, int number_of_unocc_eigenvectors, std::vector< std::vector< ergo_real > > &eigVecOCC, std::vector< std::vector< ergo_real > > &eigVecUNOCC, std::vector< ergo_real > &eigValOCC, std::vector< ergo_real > &eigValUNOCC)
Definition densfromf_full.cc:209
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69