Psi4
Public Member Functions | Private Attributes | List of all members
psi::LibXCFunctional Class Reference

#include <LibXCfunctional.h>

Inheritance diagram for psi::LibXCFunctional:
psi::Functional

Public Member Functions

 LibXCFunctional (std::string xc_name, bool unpolarized)
 
virtual ~LibXCFunctional ()
 
virtual void compute_functional (const std::map< std::string, SharedVector > &in, const std::map< std::string, SharedVector > &out, int npoints, int deriv)
 
virtual std::shared_ptr
< Functional
build_worker ()
 
void set_omega (double omega)
 
void set_tweak (std::vector< double > values)
 
std::vector< std::tuple
< std::string, int, double > > 
get_mix_data ()
 
double global_exchange ()
 
double lr_exchange ()
 
double needs_vv10 ()
 
double vv10_b ()
 
double vv10_c ()
 
- Public Member Functions inherited from psi::Functional
 Functional ()
 
virtual ~Functional ()
 
const std::map< std::string,
double > & 
parameters ()
 
virtual void set_parameter (const std::string &key, double val)
 
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
 
bool is_unpolarized () const
 
double alpha () const
 
double omega () const
 
double lsda_cutoff () const
 
double meta_cutoff () const
 
virtual void print (std::string out_fname="outfile", int print=1) const
 
void py_print () const
 
void py_print_detail (int level) const
 

Private Attributes

std::string xc_func_name_
 
xc_func_type xc_functional_
 
int func_id_
 
bool user_omega_
 
bool exc_
 
bool vxc_
 
bool fxc_
 
double global_exch_
 
double lr_exch_
 
bool needs_vv10_
 
double vv10_b_
 
double vv10_c_
 
std::vector< double > user_tweakers_
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::Functional
static std::shared_ptr
< Functional
build_base (const std::string &alias)
 
- Protected Member Functions inherited from psi::Functional
void common_init ()
 
- 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_
 
bool unpolarized_
 
std::map< std::string, double > parameters_
 
double lsda_cutoff_
 
double meta_cutoff_
 

Detailed Description

LibXC MATLAB Autogenerated functional

Constructor & Destructor Documentation

psi::LibXCFunctional::LibXCFunctional ( std::string  xc_name,
bool  unpolarized 
)
psi::LibXCFunctional::~LibXCFunctional ( )
virtual

Member Function Documentation

std::shared_ptr< Functional > psi::LibXCFunctional::build_worker ( )
virtual

Reimplemented from psi::Functional.

void psi::LibXCFunctional::compute_functional ( const std::map< std::string, SharedVector > &  in,
const std::map< std::string, SharedVector > &  out,
int  npoints,
int  deriv 
)
virtual

Implements psi::Functional.

std::vector< std::tuple< std::string, int, double > > psi::LibXCFunctional::get_mix_data ( )
double psi::LibXCFunctional::global_exchange ( )
inline
double psi::LibXCFunctional::lr_exchange ( )
inline
double psi::LibXCFunctional::needs_vv10 ( )
inline
void psi::LibXCFunctional::set_omega ( double  omega)
void psi::LibXCFunctional::set_tweak ( std::vector< double >  values)
double psi::LibXCFunctional::vv10_b ( )
inline
double psi::LibXCFunctional::vv10_c ( )
inline

Member Data Documentation

bool psi::LibXCFunctional::exc_
private
int psi::LibXCFunctional::func_id_
private
bool psi::LibXCFunctional::fxc_
private
double psi::LibXCFunctional::global_exch_
private
double psi::LibXCFunctional::lr_exch_
private
bool psi::LibXCFunctional::needs_vv10_
private
bool psi::LibXCFunctional::user_omega_
private
std::vector<double> psi::LibXCFunctional::user_tweakers_
private
double psi::LibXCFunctional::vv10_b_
private
double psi::LibXCFunctional::vv10_c_
private
bool psi::LibXCFunctional::vxc_
private
std::string psi::LibXCFunctional::xc_func_name_
private
xc_func_type psi::LibXCFunctional::xc_functional_
private

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