Psi4
multipoles.h
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28 
29 #ifndef _psi_src_lib_libmints_multipoles_h_
30 #define _psi_src_lib_libmints_multipoles_h_
31 
32 #include <vector>
33 #include "typedefs.h"
34 #include "psi4/libmints/onebody.h"
35 #include "psi4/libmints/osrecur.h"
36 #include "psi4/libmints/integral.h"
37 
38 namespace psi {
39 class Molecule;
40 
46 class MultipoleInt : public OneBodyAOInt
47 {
50 
52  void compute_pair(const GaussianShell&, const GaussianShell&);
53 
55  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&){ throw PSIEXCEPTION("NYI"); }
56 
58  int order_;
59 public:
61  MultipoleInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>,
62  std::shared_ptr<BasisSet>, int order, int deriv=0);
64  virtual ~MultipoleInt();
65 
67  bool has_deriv1() { return false; }
68 
70  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol, int order, const Vector3 &origin);
71 };
72 
73 }
74 #endif
Definition: onebody.h:55
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes the multipole derivative between two gaussian shells.
Definition: multipoles.h:55
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the multipole integrals between two gaussian shells.
Definition: multipoles.cc:104
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:63
Obara and Saika recursion object for moment integrals. Currently not used by DipoleInt, hopefully soon. THIS CLASS HAS NOT BEEN TESTED!!!
Definition: osrecur.h:74
bool has_deriv1()
Does the method provide first derivatives?
Definition: multipoles.h:67
Definition: vector3.h:37
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:36
int order_
The order of multipole moment to compute.
Definition: multipoles.h:58
virtual ~MultipoleInt()
Virtual destructor.
Definition: multipoles.cc:58
Gaussian orbital shell.
Definition: gshell.h:189
Computes arbitrary-order multipole integrals.
Definition: multipoles.h:46
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:49
#define PSIEXCEPTION(message)
Definition: exception.h:48
std::shared_ptr< Vector > SharedVector
Definition: adc.h:51