ERKALE
ERKALE - DFT from Hel
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hirshfeldi.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_HIRSHFELDI
18 #define ERKALE_HIRSHFELDI
19 
20 #include "hirshfeld.h"
21 
29 class HirshfeldI {
31  std::vector< std::vector< std::vector<double> > > atoms;
33  std::vector< std::vector<int> > atQ;
35  std::vector<coords_t> cen;
36 
40  double dr;
41 
43  void solve(const BasisSet & basis, const arma::mat & P, double tol, bool verbose);
45  void iterate(const BasisSet & basis, const arma::mat & P, arma::vec & q, double tol, bool verbose);
47  Hirshfeld get(const arma::vec & Q);
48 
49  public:
51  HirshfeldI();
53  ~HirshfeldI();
54 
56  void compute(const BasisSet & basis, const arma::mat & P, std::string method="HF", double tol=1e-5, double dr=0.001, int dq=2, bool verbose=true);
58  void compute_load(const BasisSet & basis, const arma::mat & P, double tol=1e-5, double dr=0.001, int dq=2, bool verbose=true);
59 
61  Hirshfeld get() const;
62 };
63 
64 #endif
void iterate(const BasisSet &basis, const arma::mat &P, arma::vec &q, double tol, bool verbose)
Iteratively refine charges.
Definition: hirshfeldi.cpp:219
std::vector< std::vector< std::vector< double > > > atoms
Individual atomic densities.
Definition: hirshfeldi.h:31
void compute(const BasisSet &basis, const arma::mat &P, std::string method="HF", double tol=1e-5, double dr=0.001, int dq=2, bool verbose=true)
Compute decomposition. Tolerance for change in the integral , grid spacing, and change in charge spec...
Definition: hirshfeldi.cpp:32
double dr
Grid spacing.
Definition: hirshfeldi.h:40
Hirshfeld ISA
Current iteration for individual atomic densities.
Definition: hirshfeldi.h:38
void solve(const BasisSet &basis, const arma::mat &P, double tol, bool verbose)
Solve the charges.
Definition: hirshfeldi.cpp:186
~HirshfeldI()
Destructor.
Definition: hirshfeldi.cpp:29
Basis set.
Definition: basis.h:187
void compute_load(const BasisSet &basis, const arma::mat &P, double tol=1e-5, double dr=0.001, int dq=2, bool verbose=true)
Compute decomposition, but load atomic densities from files.
Definition: hirshfeldi.cpp:110
std::vector< std::vector< int > > atQ
Charges.
Definition: hirshfeldi.h:33
Hirshfeld atomic densities.
Definition: hirshfeld.h:59
Definition: hirshfeldi.h:29
std::vector< coords_t > cen
Atomic centers.
Definition: hirshfeldi.h:35
HirshfeldI()
Dummy constructor.
Definition: hirshfeldi.cpp:25