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/pragma.h"
36 #include "psi4/libmints/osrecur.h"
37 #include "psi4/libmints/onebody.h"
38 
39 namespace psi {
40 class SphericalTransform;
41 class Molecule;
42 
48 class DipoleInt : public OneBodyAOInt {
51 
53  void compute_pair(const GaussianShell &, const GaussianShell &) override;
55  void compute_pair_deriv1(const GaussianShell &, const GaussianShell &) override;
56 
57  public:
59  DipoleInt(std::vector<SphericalTransform> &, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv = 0);
61  ~DipoleInt() override;
62 
64  bool has_deriv1() override { return true; }
65 
67  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol, const Vector3 &origin);
68  static SharedMatrix nuclear_gradient_contribution(std::shared_ptr<Molecule> mol);
69 };
70 
71 } // namespace psi
72 
73 #endif
Definition: onebody.h:55
ObaraSaikaTwoCenterRecursion overlap_recur_
Obara and Saika recursion object to be used.
Definition: dipole.h:50
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &) override
Computes the dipole derivative between two gaussian shells.
Definition: dipole.cc:186
Computes dipole integrals.
Definition: dipole.h:48
Definition: vector3.h:40
bool has_deriv1() override
Does the method provide first derivatives?
Definition: dipole.h:64
static SharedMatrix nuclear_gradient_contribution(std::shared_ptr< Molecule > mol)
Definition: dipole.cc:81
Vector3 origin() const
Returns the origin (useful for properties)
Definition: onebody.h:150
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:45
Gaussian orbital shell.
Definition: gshell.h:168
Generic Obara and Saika recursion object.
Definition: osrecur.h:40
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:49
void compute_pair(const GaussianShell &, const GaussianShell &) override
Computes the dipole between two gaussian shells.
Definition: dipole.cc:95
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:67
~DipoleInt() override
Virtual destructor.
Definition: dipole.cc:65
std::shared_ptr< Vector > SharedVector
Definition: adc.h:51