Psi4
multipoles.h
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27 
28 #ifndef _psi_src_lib_libmints_multipoles_h_
29 #define _psi_src_lib_libmints_multipoles_h_
30 
31 #include <vector>
32 #include "typedefs.h"
33 #include "psi4/libmints/onebody.h"
34 #include "psi4/libmints/osrecur.h"
35 #include "psi4/libmints/integral.h"
36 
37 namespace psi {
38 class Molecule;
39 
45 class MultipoleInt : public OneBodyAOInt
46 {
49 
51  void compute_pair(const GaussianShell&, const GaussianShell&);
52 
54  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&){ throw PSIEXCEPTION("NYI"); }
55 
57  int order_;
58 public:
60  MultipoleInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>,
61  std::shared_ptr<BasisSet>, int order, int deriv=0);
63  virtual ~MultipoleInt();
64 
66  bool has_deriv1() { return false; }
67 
69  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol, int order, const Vector3 &origin);
70 };
71 
72 }
73 #endif
Definition: onebody.h:55
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes the multipole derivative between two gaussian shells.
Definition: multipoles.h:54
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the multipole integrals between two gaussian shells.
Definition: multipoles.cc:103
static SharedVector nuclear_contribution(std::shared_ptr< Molecule > mol, int order, const Vector3 &origin)
Returns the nuclear contribution to the multipole moments, with angular momentum up to order...
Definition: multipoles.cc:62
Obara and Saika recursion object for moment integrals. Currently not used by DipoleInt, hopefully soon. THIS CLASS HAS NOT BEEN TESTED!!!
Definition: osrecur.h:73
bool has_deriv1()
Does the method provide first derivatives?
Definition: multipoles.h:66
Definition: vector3.h:36
Vector3 origin() const
Returns the origin (useful for properties)
Definition: onebody.h:150
MultipoleInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int order, int deriv=0)
Constructor. Do not call directly. Use an IntegralFactory.
Definition: multipoles.cc:35
int order_
The order of multipole moment to compute.
Definition: multipoles.h:57
virtual ~MultipoleInt()
Virtual destructor.
Definition: multipoles.cc:57
Gaussian orbital shell.
Definition: gshell.h:191
Computes arbitrary-order multipole integrals.
Definition: multipoles.h:45
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
ObaraSaikaTwoCenterMIRecursion mi_recur_
Obara and Saika recursion object to be used.
Definition: multipoles.h:48
#define PSIEXCEPTION(message)
Definition: exception.h:47
std::shared_ptr< Vector > SharedVector
Definition: adc.h:52