Psi4
dipole.h
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28 
29 #ifndef _psi_src_lib_libmints_dipole_h_
30 #define _psi_src_lib_libmints_dipole_h_
31 
32 #include <vector>
33 #include "typedefs.h"
34 
35 #include "psi4/libmints/osrecur.h"
36 #include "psi4/libmints/onebody.h"
37 
38 namespace psi {
39 class SphericalTransform;
40 class Molecule;
41 
47 class DipoleInt : public OneBodyAOInt
48 {
51 
53  void compute_pair(const GaussianShell&, const GaussianShell&);
55  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
56 
57 public:
59  DipoleInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
61  virtual ~DipoleInt();
62 
64  bool has_deriv1() { return true; }
65 
67  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol, const Vector3 &origin);
68 };
69 
70 }
71 
72 #endif
Definition: onebody.h:55
ObaraSaikaTwoCenterRecursion overlap_recur_
Obara and Saika recursion object to be used.
Definition: dipole.h:50
virtual ~DipoleInt()
Virtual destructor.
Definition: dipole.cc:65
Computes dipole integrals.
Definition: dipole.h:47
Definition: vector3.h:37
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:64
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:44
Gaussian orbital shell.
Definition: gshell.h:189
Generic Obara and Saika recursion object.
Definition: osrecur.h:38
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:70
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the dipole between two gaussian shells.
Definition: dipole.cc:86
std::shared_ptr< Vector > SharedVector
Definition: adc.h:51
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes the dipole derivative between two gaussian shells.
Definition: dipole.cc:178