ERKALE
ERKALE - DFT from Hel
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emd_similarity.h
1 /*
2  * This source code is part of
3  *
4  * E R K A L E
5  * -
6  * HF/DFT from Hel
7  *
8  * Written by Susi Lehtola, 2010-2014
9  * Copyright (c) 2010-2014, Susi Lehtola
10  *
11  * This program is free software; you can redistribute it and/or
12  * modify it under the terms of the GNU General Public License
13  * as published by the Free Software Foundation; either version 2
14  * of the License, or (at your option) any later version.
15  */
16 
17 #ifndef ERKALE_EMDSIM
18 #define ERKALE_EMDSIM
19 
20 #include "../global.h"
21 #include <armadillo>
22 class BasisSet;
23 
24 
35 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);
36 
37 
50 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);
51 
64 arma::cube emd_similarity(const arma::cube & emd, int Nela, int Nelb);
65 
66 #endif
Basis set.
Definition: basis.h:187