Psi4
Public Types | Public Member Functions | Protected Member Functions | Protected Attributes | Friends | List of all members
psi::XFunctional Class Reference

#include <xfunctional.h>

Inheritance diagram for psi::XFunctional:
psi::Functional

Public Types

enum  GGA_Type {
  GGA_None, B88, PBE, RPBE,
  SOGGA, PW91, B97, B86B,
  PW86
}
 
enum  Meta_Type { Meta_None, Becke }
 
enum  SR_Type { SR_None, LSDA, GGA, Meta }
 

Public Member Functions

 XFunctional ()
 
virtual ~XFunctional ()
 
virtual void set_parameter (const std::string &key, double val)
 
virtual void compute_functional (const std::map< std::string, SharedVector > &in, const std::map< std::string, SharedVector > &out, int npoints, int deriv, double alpha)
 
void compute_sigma_functional (const std::map< std::string, SharedVector > &in, const std::map< std::string, SharedVector > &out, int npoints, int deriv, double alpha, bool spin)
 
- Public Member Functions inherited from psi::Functional
 Functional ()
 
virtual ~Functional ()
 
const std::map< std::string,
double > & 
parameters ()
 
void set_gga (bool gga)
 
void set_meta (bool meta)
 
void set_alpha (double alpha)
 
void set_omega (double omega)
 
void set_name (const std::string &name)
 
void set_description (const std::string &description)
 
void set_citation (const std::string &citation)
 
void set_lsda_cutoff (double cut)
 
void set_meta_cutoff (double cut)
 
std::string name () const
 
std::string description () const
 
std::string citation () const
 
bool is_meta () const
 
bool is_gga () const
 
bool is_lrc () const
 
double alpha () const
 
double omega () const
 
double lsda_cutoff () const
 
double meta_cutoff () const
 
virtual void print (std::string OutFileRMR="outfile", int print=1) const
 
void py_print () const
 
void py_print_detail (int level) const
 

Protected Member Functions

void common_init ()
 
- Protected Member Functions inherited from psi::Functional
void common_init ()
 

Protected Attributes

GGA_Type gga_type_
 
Meta_Type meta_type_
 
SR_Type sr_type_
 
double _K0_
 
double _C0_
 
double _k0_
 
double _pi12_
 
double _B88_d_
 
double _B88_a_
 
double _PBE_kp_
 
double _PBE_mu_
 
double _B86B_mu_
 
double _B86B_k_
 
double _PW86_m_
 
double _PW86_b_
 
double _PW86_c_
 
double _PW91_a1_
 
double _PW91_a2_
 
double _PW91_a3_
 
double _PW91_a4_
 
double _PW91_a5_
 
double _PW91_a6_
 
double _B97_gamma_
 
std::vector< double > _B97_a_
 
std::vector< double > _Meta_a_
 
- Protected Attributes inherited from psi::Functional
double alpha_
 
double omega_
 
std::string name_
 
std::string description_
 
std::string citation_
 
bool gga_
 
bool meta_
 
bool lrc_
 
std::map< std::string, double > parameters_
 
double lsda_cutoff_
 
double meta_cutoff_
 

Friends

class Functional
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::Functional
static std::shared_ptr
< Functional
build_base (const std::string &alias)
 

Detailed Description

General exchange-type functional

Member Enumeration Documentation

Fake polymorphic behavior

Enumerator
GGA_None 
B88 
PBE 
RPBE 
SOGGA 
PW91 
B97 
B86B 
PW86 
Enumerator
Meta_None 
Becke 
Enumerator
SR_None 
LSDA 
GGA 
Meta 

Constructor & Destructor Documentation

psi::XFunctional::XFunctional ( )
psi::XFunctional::~XFunctional ( )
virtual

Member Function Documentation

void psi::XFunctional::common_init ( void  )
protected
void psi::XFunctional::compute_functional ( const std::map< std::string, SharedVector > &  in,
const std::map< std::string, SharedVector > &  out,
int  npoints,
int  deriv,
double  alpha 
)
virtual

Implements psi::Functional.

void psi::XFunctional::compute_sigma_functional ( const std::map< std::string, SharedVector > &  in,
const std::map< std::string, SharedVector > &  out,
int  npoints,
int  deriv,
double  alpha,
bool  spin 
)
void psi::XFunctional::set_parameter ( const std::string &  key,
double  val 
)
virtual

Reimplemented from psi::Functional.

Friends And Related Function Documentation

friend class Functional
friend

Member Data Documentation

double psi::XFunctional::_B86B_k_
protected
double psi::XFunctional::_B86B_mu_
protected
double psi::XFunctional::_B88_a_
protected
double psi::XFunctional::_B88_d_
protected
std::vector<double> psi::XFunctional::_B97_a_
protected
double psi::XFunctional::_B97_gamma_
protected
double psi::XFunctional::_C0_
protected
double psi::XFunctional::_K0_
protected
double psi::XFunctional::_k0_
protected
std::vector<double> psi::XFunctional::_Meta_a_
protected
double psi::XFunctional::_PBE_kp_
protected
double psi::XFunctional::_PBE_mu_
protected
double psi::XFunctional::_pi12_
protected
double psi::XFunctional::_PW86_b_
protected
double psi::XFunctional::_PW86_c_
protected
double psi::XFunctional::_PW86_m_
protected
double psi::XFunctional::_PW91_a1_
protected
double psi::XFunctional::_PW91_a2_
protected
double psi::XFunctional::_PW91_a3_
protected
double psi::XFunctional::_PW91_a4_
protected
double psi::XFunctional::_PW91_a5_
protected
double psi::XFunctional::_PW91_a6_
protected
GGA_Type psi::XFunctional::gga_type_
protected
Meta_Type psi::XFunctional::meta_type_
protected
SR_Type psi::XFunctional::sr_type_
protected

The documentation for this class was generated from the following files: