ERKALE
ERKALE - DFT from Hel
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guess.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, 2010-2011
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_ATOMGUESS
18 #define ERKALE_ATOMGUESS
19 
20 #include "global.h"
21 class BasisSet;
22 class Settings;
23 
24 #include <vector>
25 #include <armadillo>
26 
41 arma::mat atomic_guess(const BasisSet & basis, Settings set, bool dropshells=true, bool sphave=true);
42 
55 void atomic_guess(const BasisSet & basis, size_t inuc, const std::string & method, std::vector<size_t> & shellidx, BasisSet & atbas, arma::vec & atE, arma::mat & atP, bool dropshells, bool sphave, int Q);
56 
58 std::vector< std::vector<size_t> > identical_nuclei(const BasisSet & basis);
59 
61 typedef struct {
63  int n;
65  int l;
66 } el_conf_t;
67 
69 bool operator<(const el_conf_t & lhs, const el_conf_t & rhs);
70 
72 std::vector<el_conf_t> get_occ_order(int nmax);
73 
75 typedef struct {
77  int mult;
79  int L;
81  int dJ;
82 } gs_conf_t;
83 
85 gs_conf_t get_ground_state(int Z);
86 
87 
88 #endif
int n
Primary quantum number.
Definition: guess.h:63
int l
Angular quantum number.
Definition: guess.h:65
int mult
Spin multiplicity 2S+1.
Definition: guess.h:77
Settings used for a calculations.
Definition: settings.h:74
int dJ
Total angular momentum * 2.
Definition: guess.h:81
Basis set.
Definition: basis.h:187
int L
Angular momentum.
Definition: guess.h:79
Electronic configuration.
Definition: guess.h:61
Ground state configuration.
Definition: guess.h:75