Psi4
extern.h
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4  * Psi4: an open-source quantum chemistry software package
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28 
29 #ifndef _psi_src_lib_libmints_extern_potential_h_
30 #define _psi_src_lib_libmints_extern_potential_h_
31 
32 #include <vector>
33 #include <utility>
34 #include <string>
35 #include <tuple>
36 #include "typedefs.h"
37 
38 #include "psi4/pragma.h"
39 
40 namespace psi {
41 
42 class Matrix;
43 class Molecule;
44 class BasisSet;
45 
52  protected:
54  int debug_;
56  int print_;
57 
59  std::string name_;
61  std::vector<std::tuple<double, double, double, double> > charges_;
63  std::vector<std::pair<std::shared_ptr<BasisSet>, SharedVector> > bases_;
64 
65  public:
70 
72  void setName(const std::string& name) { name_ = name; }
73 
75  void addCharge(double Z, double x, double y, double z);
77  void addBasis(std::shared_ptr<BasisSet> basis, SharedVector coefs);
78 
80  void clear();
81 
83  SharedMatrix computePotentialMatrix(std::shared_ptr<BasisSet> basis);
85  SharedMatrix computePotentialGradients(std::shared_ptr<BasisSet> basis, std::shared_ptr<Matrix> Dt);
87  double computeNuclearEnergy(std::shared_ptr<Molecule> mol);
88 
90  void print(std::string out_fname = "outfile") const;
91 
93  void py_print() const { print("outfile"); }
94 
96  void set_print(int print) { print_ = print; }
98  void set_debug(int debug) { debug_ = debug; }
99 };
100 
101 } // namespace psi
102 
103 #endif
void set_print(int print)
Print flag.
Definition: extern.h:96
std::string name_
Name of potential.
Definition: extern.h:59
std::shared_ptr< BasisSet > basis
Definition: dx_write.cc:59
int debug_
Debug flag.
Definition: extern.h:54
std::vector< std::pair< std::shared_ptr< BasisSet >, SharedVector > > bases_
Auxiliary basis sets (with accompanying molecules and coefs) of diffuse charges.
Definition: extern.h:63
Definition: extern.h:51
void set_debug(int debug)
Debug flag.
Definition: extern.h:98
void setName(const std::string &name)
Set name.
Definition: extern.h:72
std::vector< std::tuple< double, double, double, double > > charges_
&lt;Z,x,y,z&gt; array of charges
Definition: extern.h:61
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:49
#define PSI_API
Definition: pragma.h:155
void py_print() const
Python print helper.
Definition: extern.h:93
int print_
Print flag.
Definition: extern.h:56
std::shared_ptr< Vector > SharedVector
Definition: adc.h:51