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/* Ergo, version 3.8, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file densfromf_full.h
@brief Routine get_dens_from_fock_full() for getting density
matrix from a given Fock matrix using diagonalization.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef DENSFROMFFULLHEADER
#define DENSFROMFFULLHEADER
#include <vector>
#include "realtype.h"
int get_F_orbs(int n,
const ergo_real* F,
const ergo_real* ovl,
ergo_real* cmo,
ergo_real* eigv);
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 );
#endif
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