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 
53 {
55  void compute_pair(const GaussianShell&, const GaussianShell&);
57  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
58 
59 protected:
60 
62  bool use_omega_;
63 
65  double omega_;
66 
68  double C_[3];
73 
74 public:
76  PseudospectralInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
78 
80  void compute_shell_deriv1(int, int);
81 
83  void set_point(double x, double y, double z) { C_[0] = x; C_[1] = y; C_[2] = z; }
84 
86  void set_omega(double omega) { use_omega_ = (omega != 0.0); omega_ = omega; }
87 
89  void use_omega(bool yes) { use_omega_ = yes; }
90 
92  bool has_deriv1() { return false; }
93 };
94 
95 }
96 
97 #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:64
void use_omega(bool yes)
Set the value of the use_omega_ flag.
Definition: pseudospectral.h:89
Obara and Saika recursion object for computing potential derivatives.
Definition: osrecur.h:151
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:62
double C_[3]
The integration point.
Definition: pseudospectral.h:68
Definition: pseudospectral.h:52
ObaraSaikaTwoCenterVIRecursion potential_recur_
Recursion object that does the heavy lifting.
Definition: pseudospectral.h:70
void set_point(double x, double y, double z)
Set integration point.
Definition: pseudospectral.h:83
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:86
Gaussian orbital shell.
Definition: gshell.h:189
bool has_deriv1()
Does the method provide first derivatives?
Definition: pseudospectral.h:92
double omega_
The range-separation parameter. Defaults to 0.0.
Definition: pseudospectral.h:65
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
Obara and Saika recursion object for potential integrals.
Definition: osrecur.h:103
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes integrals between two shell objects.
Definition: pseudospectral.cc:185
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes integrals between two shell objects.
Definition: pseudospectral.cc:75
ObaraSaikaTwoCenterVIDerivRecursion potential_deriv_recur_
Recursion object that does the heavy lifting.
Definition: pseudospectral.h:72