ergo
densfromf_full.h
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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 
38 #ifndef DENSFROMFFULLHEADER
39 #define DENSFROMFFULLHEADER
40 
41 #include "realtype.h"
42 
43 int get_F_orbs(int n,
44  const ergo_real* F,
45  const ergo_real* ovl,
46  ergo_real* cmo,
47  ergo_real* eigv);
48 
49 int get_dens_from_fock_full(int n,
50  int noOfOccupiedOrbs,
51  ergo_real* result_P,
52  const ergo_real* F,
53  const ergo_real* ovl,
54  ergo_real factor,
55  ergo_real electronicTemperature,
56  ergo_real & resultEntropyTerm,
57  ergo_real & resultHomoLumoGap,
58  int store_all_eigenvalues_to_file,
59  ergo_real * const lumoVec = 0,
60  ergo_real * const homoVec = 0);
61 
62 #endif
double ergo_real
Definition: realtype.h:69
Definition of the main floating-point datatype used; the ergo_real type.
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, ergo_real *const lumoVec=0, ergo_real *const homoVec=0)
Definition: densfromf_full.cc:209