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ERKALE - DFT from Hel
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src
emd
emd_similarity.h
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/*
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* This source code is part of
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*
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* E R K A L E
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* -
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* HF/DFT from Hel
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*
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* Written by Susi Lehtola, 2010-2014
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* Copyright (c) 2010-2014, Susi Lehtola
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*
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* This program is free software; you can redistribute it and/or
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* modify it under the terms of the GNU General Public License
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* as published by the Free Software Foundation; either version 2
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* of the License, or (at your option) any later version.
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*/
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#ifndef ERKALE_EMDSIM
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#define ERKALE_EMDSIM
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#include "../global.h"
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#include <armadillo>
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class
BasisSet
;
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arma::cube emd_overlap_semi(
const
BasisSet
& bas_a,
const
arma::cx_mat & P_a,
const
BasisSet
& bas_b,
const
arma::cx_mat & P_b,
int
nrad=500,
int
lmax=6,
bool
verbose=
true
);
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arma::cube emd_overlap(
const
BasisSet
& bas_a,
const
arma::cx_mat & P_a,
const
BasisSet
& bas_b,
const
arma::cx_mat & P_b,
int
nrad=500,
int
lmax=77,
bool
verbose=
true
);
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arma::cube emd_similarity(
const
arma::cube & emd,
int
Nela,
int
Nelb);
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#endif
BasisSet
Basis set.
Definition:
basis.h:187
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