ergo
densfromf_full.h
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1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 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 DENSFROMFFULLHEADER
29 #define DENSFROMFFULLHEADER
30 
31 #include "realtype.h"
32 
33 int get_F_orbs(int n,
34  const ergo_real* F,
35  const ergo_real* ovl,
36  ergo_real* cmo,
37  ergo_real* eigv);
38 
39 int get_dens_from_fock_full(int n,
40  int noOfOccupiedOrbs,
41  ergo_real* result_P,
42  const ergo_real* F,
43  const ergo_real* ovl,
44  ergo_real factor,
45  ergo_real electronicTemperature,
46  ergo_real & resultEntropyTerm,
47  ergo_real * const lumoVec = 0,
48  ergo_real * const homoVec = 0);
49 
50 #endif
double ergo_real
Definition: realtype.h:53
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 *const lumoVec=0, ergo_real *const homoVec=0)
Definition: densfromf_full.cc:200
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:56