Psi4
tracelessquadrupole.h
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27 
28 #ifndef _psi_src_lib_libmints_tracelessquadrupole_h_
29 #define _psi_src_lib_libmints_tracelessquadrupole_h_
30 
31 #include <vector>
32  #include "psi4/pragma.h"
33  PRAGMA_WARNING_PUSH
34  PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS
35  #include <memory>
37 #include "psi4/libmints/osrecur.h"
38 #include "psi4/libmints/onebody.h"
39 
40 namespace psi {
41 
42 class GaussianShell;
43 class SphericalTransform;
44 class BasisSet;
45 class Matrix;
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:54
void compute_pair(const GaussianShell &, const GaussianShell &)
Definition: tracelessquadrupole.cc:59
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS PRAGMA_WARNING_POP
Definition: integraliter.cc:42
Gaussian orbital shell.
Definition: gshell.h:191
Generic Obara and Saika recursion object.
Definition: osrecur.h:37
ObaraSaikaTwoCenterRecursion overlap_recur_
Definition: tracelessquadrupole.h:54
TracelessQuadrupoleInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >)
Definition: tracelessquadrupole.cc:40