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matrix_utilities_gao.h
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/* Ergo, version 3.4, a program for linear scaling electronic structure
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* calculations.
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* Copyright (C) 2014 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 MATRIX_UTILITIES_GAO_HEADER
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#define MATRIX_UTILITIES_GAO_HEADER
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#include "
matrix_typedefs.h
"
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#include "
basisinfo.h
"
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void
write_CSR_matrix
(
int
n,
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const
symmMatrix
&
A
,
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const
char
* fileName,
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ergo_real
threshold,
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std::vector<int>
const
& inversePermutationHML);
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#endif
A
#define A
ergo_real
double ergo_real
Definition:
realtype.h:53
basisinfo.h
matrix_typedefs.h
Header file with typedefs for matrix and vector types.
write_CSR_matrix
void write_CSR_matrix(int n, const symmMatrix &A, const char *fileName, ergo_real threshold, std::vector< int > const &inversePermutationHML)
Definition:
matrix_utilities_gao.cc:58
mat::MatrixSymmetric
Symmetric matrix.
Definition:
MatrixBase.h:49
source
utilities
matrix_utilities_gao.h
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