Psi4
tracelessquadrupole.h
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28 
29 #ifndef _psi_src_lib_libmints_tracelessquadrupole_h_
30 #define _psi_src_lib_libmints_tracelessquadrupole_h_
31 
32 #include <vector>
33  #include "psi4/pragma.h"
34  PRAGMA_WARNING_PUSH
35  PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS
36  #include <memory>
38 #include "psi4/libmints/osrecur.h"
39 #include "psi4/libmints/onebody.h"
40 
41 namespace psi {
42 
43 class GaussianShell;
44 class SphericalTransform;
45 class BasisSet;
46 
53 {
55 
56  // This the work horse function.
57  void compute_pair(const GaussianShell&, const GaussianShell&);
58 public:
59  TracelessQuadrupoleInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>);
60  virtual ~TracelessQuadrupoleInt();
61 };
62 
63 }
64 
65 #endif
Definition: onebody.h:55
Computes quadrupole integrals. At last check this may not be working. Use an IntegralFactory to creat...
Definition: tracelessquadrupole.h:52
virtual ~TracelessQuadrupoleInt()
Definition: tracelessquadrupole.cc:55
void compute_pair(const GaussianShell &, const GaussianShell &)
Definition: tracelessquadrupole.cc:60
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS PRAGMA_WARNING_POP
Definition: integraliter.cc:43
Gaussian orbital shell.
Definition: gshell.h:189
Generic Obara and Saika recursion object.
Definition: osrecur.h:38
ObaraSaikaTwoCenterRecursion overlap_recur_
Definition: tracelessquadrupole.h:54
TracelessQuadrupoleInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >)
Definition: tracelessquadrupole.cc:41