Psi4
dipole.h
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27 
28 #ifndef _psi_src_lib_libmints_dipole_h_
29 #define _psi_src_lib_libmints_dipole_h_
30 
31 #include <vector>
32 #include "typedefs.h"
33 
34 #include "psi4/libmints/osrecur.h"
35 #include "psi4/libmints/onebody.h"
36 
37 namespace psi {
38 class SphericalTransform;
39 class Molecule;
40 
46 class DipoleInt : public OneBodyAOInt
47 {
50 
52  void compute_pair(const GaussianShell&, const GaussianShell&);
54  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
55 
56 public:
58  DipoleInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
60  virtual ~DipoleInt();
61 
63  bool has_deriv1() { return true; }
64 
66  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol, const Vector3 &origin);
67 };
68 
69 }
70 
71 #endif
Definition: onebody.h:55
ObaraSaikaTwoCenterRecursion overlap_recur_
Obara and Saika recursion object to be used.
Definition: dipole.h:49
virtual ~DipoleInt()
Virtual destructor.
Definition: dipole.cc:64
Computes dipole integrals.
Definition: dipole.h:46
Definition: vector3.h:36
Vector3 origin() const
Returns the origin (useful for properties)
Definition: onebody.h:150
bool has_deriv1()
Does the method provide first derivatives?
Definition: dipole.h:63
DipoleInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Constructor. Do not call directly use an IntegralFactory.
Definition: dipole.cc:43
Gaussian orbital shell.
Definition: gshell.h:191
Generic Obara and Saika recursion object.
Definition: osrecur.h:37
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
static SharedVector nuclear_contribution(std::shared_ptr< Molecule > mol, const Vector3 &origin)
Returns the nuclear contribution to the dipole moment.
Definition: dipole.cc:69
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the dipole between two gaussian shells.
Definition: dipole.cc:85
std::shared_ptr< Vector > SharedVector
Definition: adc.h:52
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes the dipole derivative between two gaussian shells.
Definition: dipole.cc:177