ERKALE
ERKALE - DFT from Hel
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completeness_profile.h
1 /*
2  * This source code is part of
3  *
4  * E R K A L E
5  * -
6  * DFT from Hel
7  *
8  * Written by Susi Lehtola, 2010-2011
9  * Copyright (c) 2010-2011, 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_COMPPROF
18 #define ERKALE_COMPPROF
19 
20 #include "../global.h"
21 class ElementBasisSet;
22 
23 #include <armadillo>
24 #include <vector>
25 
27 typedef struct {
29  int am;
31  arma::vec Y;
33 
35 typedef struct {
37  arma::vec lga;
39  std::vector<compprof_am_t> shells;
40 } compprof_t;
41 
43 arma::vec get_scanning_exponents(double min, double max, size_t Np);
44 
51 compprof_t compute_completeness(const ElementBasisSet & bas, const arma::vec & scanexps, bool coulomb=false);
52 
60 compprof_t compute_completeness(const ElementBasisSet & bas, double min=-10.0, double max=10.0, size_t Np=2001, bool coulomb=false);
61 
62 #endif
arma::vec lga
Logarithms of scanning exponents .
Definition: completeness_profile.h:37
arma::vec Y
Values of completeness profile .
Definition: completeness_profile.h:31
Completeness profiles for a given element.
Definition: completeness_profile.h:35
int am
Angular momentum.
Definition: completeness_profile.h:29
Structure for completeness profile.
Definition: completeness_profile.h:27
Basis set for an element.
Definition: basislibrary.h:102
std::vector< compprof_am_t > shells
Completeness profiles for all angular momenta.
Definition: completeness_profile.h:39