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

#include <cfunctional.h>

Inheritance diagram for psi::CFunctional:
psi::Functional

Public Types

enum  LSDA_Type { LSDA_None, PW92 }
 
enum  GGA_Type { GGA_None, B97, PBE }
 
enum  Meta_Type { Meta_None, B95 }
 

Public Member Functions

 CFunctional ()
 
virtual ~CFunctional ()
 
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_ss_functional (const std::map< std::string, SharedVector > &in, const std::map< std::string, SharedVector > &out, int npoints, int deriv, double alpha, bool spin)
 
void compute_os_functional (const std::map< std::string, SharedVector > &in, const std::map< std::string, SharedVector > &out, int npoints, int deriv, double alpha)
 
- 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 PW92_C (double rho, double z, double *PW92, double *PW92_rho, double *PW92_z)
 
void common_init ()
 
- Protected Member Functions inherited from psi::Functional
void common_init ()
 

Protected Attributes

LSDA_Type lsda_type_
 
GGA_Type gga_type_
 
Meta_Type meta_type_
 
double _c0_
 
double _two13_
 
double _d2fz0_
 
double _c0a_
 
double _a1a_
 
double _b1a_
 
double _b2a_
 
double _b3a_
 
double _b4a_
 
double _c0p_
 
double _a1p_
 
double _b1p_
 
double _b2p_
 
double _b3p_
 
double _b4p_
 
double _c0f_
 
double _a1f_
 
double _b1f_
 
double _b2f_
 
double _b3f_
 
double _b4f_
 
double _bet_
 
double _B97_ss_gamma_
 
std::vector< double > _B97_ss_a_
 
double _B97_os_gamma_
 
std::vector< double > _B97_os_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 correlation-type functional

Member Enumeration Documentation

Enumerator
GGA_None 
B97 
PBE 

Fake polymorphic behavior

Enumerator
LSDA_None 
PW92 
Enumerator
Meta_None 
B95 

Constructor & Destructor Documentation

psi::CFunctional::CFunctional ( )
psi::CFunctional::~CFunctional ( )
virtual

Member Function Documentation

void psi::CFunctional::common_init ( void  )
protected
void psi::CFunctional::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::CFunctional::compute_os_functional ( const std::map< std::string, SharedVector > &  in,
const std::map< std::string, SharedVector > &  out,
int  npoints,
int  deriv,
double  alpha 
)
void psi::CFunctional::compute_ss_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::CFunctional::PW92_C ( double  rho,
double  z,
double *  PW92,
double *  PW92_rho,
double *  PW92_z 
)
protected
void psi::CFunctional::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::CFunctional::_a1a_
protected
double psi::CFunctional::_a1f_
protected
double psi::CFunctional::_a1p_
protected
double psi::CFunctional::_b1a_
protected
double psi::CFunctional::_b1f_
protected
double psi::CFunctional::_b1p_
protected
double psi::CFunctional::_b2a_
protected
double psi::CFunctional::_b2f_
protected
double psi::CFunctional::_b2p_
protected
double psi::CFunctional::_b3a_
protected
double psi::CFunctional::_b3f_
protected
double psi::CFunctional::_b3p_
protected
double psi::CFunctional::_b4a_
protected
double psi::CFunctional::_b4f_
protected
double psi::CFunctional::_b4p_
protected
std::vector<double> psi::CFunctional::_B97_os_a_
protected
double psi::CFunctional::_B97_os_gamma_
protected
std::vector<double> psi::CFunctional::_B97_ss_a_
protected
double psi::CFunctional::_B97_ss_gamma_
protected
double psi::CFunctional::_bet_
protected
double psi::CFunctional::_c0_
protected
double psi::CFunctional::_c0a_
protected
double psi::CFunctional::_c0f_
protected
double psi::CFunctional::_c0p_
protected
double psi::CFunctional::_d2fz0_
protected
double psi::CFunctional::_two13_
protected
GGA_Type psi::CFunctional::gga_type_
protected
LSDA_Type psi::CFunctional::lsda_type_
protected
Meta_Type psi::CFunctional::meta_type_
protected

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