Psi4
pseudospectral.h
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28 
29 #ifndef _psi_src_lib_libmints_pseudospectral_h_
30 #define _psi_src_lib_libmints_pseudospectral_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/onebody.h"
39 #include "psi4/libmints/osrecur.h"
40 
41 namespace psi {
42 
43 class BasisSet;
44 class GaussianShell;
45 class SphericalTransform;
46 
54  void compute_pair(const GaussianShell&, const GaussianShell&);
56  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
57 
58  protected:
60  bool use_omega_;
61 
63  double omega_;
64 
66  double C_[3];
71 
72  public:
74  PseudospectralInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>,
75  int deriv = 0);
77 
79  void compute_shell_deriv1(int, int);
80 
82  void set_point(double x, double y, double z) {
83  C_[0] = x;
84  C_[1] = y;
85  C_[2] = z;
86  }
87 
89  void set_omega(double omega) {
90  use_omega_ = (omega != 0.0);
91  omega_ = omega;
92  }
93 
95  void use_omega(bool yes) { use_omega_ = yes; }
96 
98  bool has_deriv1() { return false; }
99 };
100 
101 } // namespace psi
102 
103 #endif
Definition: onebody.h:55
PseudospectralInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Constructor.
Definition: pseudospectral.cc:40
void compute_shell_deriv1(int, int)
Computes integrals between two shells.
Definition: pseudospectral.cc:69
~PseudospectralInt()
Definition: pseudospectral.cc:67
void use_omega(bool yes)
Set the value of the use_omega_ flag.
Definition: pseudospectral.h:95
Obara and Saika recursion object for computing potential derivatives.
Definition: osrecur.h:148
bool use_omega_
Use range-separation or not? Defaults to false. If so, produce &lt;m|erf( r) / r|n&gt; integrals.
Definition: pseudospectral.h:60
double C_[3]
The integration point.
Definition: pseudospectral.h:66
Definition: pseudospectral.h:52
ObaraSaikaTwoCenterVIRecursion potential_recur_
Recursion object that does the heavy lifting.
Definition: pseudospectral.h:68
void set_point(double x, double y, double z)
Set integration point.
Definition: pseudospectral.h:82
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS PRAGMA_WARNING_POP
Definition: integraliter.cc:43
void set_omega(double omega)
Set omega value, turns use_omega_ to true.
Definition: pseudospectral.h:89
Gaussian orbital shell.
Definition: gshell.h:168
bool has_deriv1()
Does the method provide first derivatives?
Definition: pseudospectral.h:98
double omega_
The range-separation parameter. Defaults to 0.0.
Definition: pseudospectral.h:63
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
Obara and Saika recursion object for potential integrals.
Definition: osrecur.h:101
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes integrals between two shell objects.
Definition: pseudospectral.cc:184
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes integrals between two shell objects.
Definition: pseudospectral.cc:74
ObaraSaikaTwoCenterVIDerivRecursion potential_deriv_recur_
Recursion object that does the heavy lifting.
Definition: pseudospectral.h:70