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simple_purification.h
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/* Ergo, version 3.3, a program for linear scaling electronic structure
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* calculations.
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* Copyright (C) 2013 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
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*
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* This program is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*
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* Primary academic reference:
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* KohnâSham Density Functional Theory Electronic Structure Calculations
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* with Linearly Scaling Computational Time and Memory Usage,
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* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
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* J. Chem. Theory Comput. 7, 340 (2011),
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* <http://dx.doi.org/10.1021/ct100611z>
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*
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* For further information about Ergo, see <http://www.ergoscf.org>.
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*/
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#ifndef SIMPLE_PURIFICATION_HEADER
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#define SIMPLE_PURIFICATION_HEADER
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#include "
realtype.h
"
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#include "
matrix_typedefs.h
"
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void
run_comparison_to_simple_purification
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(
symmMatrix
const
& F_ort,
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int
const
noOfOccupiedOrbs,
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intervalType
const
& allEigsInterval,
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symmMatrix
const
& D_ort,
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int
const
globalCounter
);
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#endif
run_comparison_to_simple_purification
void run_comparison_to_simple_purification(symmMatrix const &F_ort, int const noOfOccupiedOrbs, intervalType const &allEigsInterval, symmMatrix const &D_ort, int const globalCounter)
Definition:
simple_purification.cc:162
mat::Interval
Definition:
Interval.h:44
realtype.h
globalCounter
static int globalCounter
Definition:
densfromf_sparse.cc:64
matrix_typedefs.h
Header file with typedefs for matrix and vector types.
mat::MatrixSymmetric< ergo_real, Matri >
source
densfromf
simple_purification.h
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