Psi4
fitter.h
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1 /*
2  * @BEGIN LICENSE
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2017 The Psi4 Developers.
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27 
28 #ifndef THREE_INDEX_FITTER
29 #define THREE_INDEX_FITTER
30 
31 #include "psi4/psi4-dec.h"
32 
33 
34 namespace psi {
35 
36 class BasisSet;
37 class Matrix;
38 class Vector;
39 
44 
45 protected:
47  int print_;
49  int debug_;
50 
55 
57  std::shared_ptr<BasisSet> primary_;
59  std::shared_ptr<BasisSet> auxiliary_;
60 
61 public:
62 
65 
66  SharedVector fit();
67 
68  void setD(SharedMatrix D) { D_ = D; }
69  void setPrimary(std::shared_ptr<BasisSet> primary) { primary_ = primary; }
70  void setAuxiliary(std::shared_ptr<BasisSet> auxiliary) { auxiliary_ = auxiliary; }
71 
72  SharedVector d() const { return d_; }
73 
74  void set_print(int print) { print_ = print; }
75  void set_debug(int debug) { debug_ = debug; }
76 };
77 
78 } // Namespace psi
79 #endif
int print_
Print flag (defaults to 1)
Definition: fitter.h:47
Definition: fitter.h:43
void set_debug(int debug)
Definition: fitter.h:75
SharedMatrix D_
Driving density.
Definition: fitter.h:54
SharedVector d_
Target coefficients.
Definition: fitter.h:52
void setAuxiliary(std::shared_ptr< BasisSet > auxiliary)
Definition: fitter.h:70
std::shared_ptr< BasisSet > auxiliary_
Auxiliary Basis Set.
Definition: fitter.h:59
SharedVector d() const
Definition: fitter.h:72
int debug_
Debug flag (defaults to 0)
Definition: fitter.h:49
SharedVector fit()
Definition: fitter.cc:51
void set_print(int print)
Definition: fitter.h:74
std::shared_ptr< BasisSet > primary_
Primary Basis Set.
Definition: fitter.h:57
~DFChargeFitter()
Definition: fitter.cc:48
void setPrimary(std::shared_ptr< BasisSet > primary)
Definition: fitter.h:69
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:50
void setD(SharedMatrix D)
Definition: fitter.h:68
DFChargeFitter()
Definition: fitter.cc:44
std::shared_ptr< Vector > SharedVector
Definition: adc.h:52