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

#include <dispersion.h>

Public Types

enum  C6_type { C6_arit, C6_geom }
 
enum  C8_type { C8_geom }
 
enum  Damping_type { Damping_D1, Damping_CHG, Damping_TT }
 
enum  Spherical_type { Spherical_Das, Spherical_zero }
 

Public Member Functions

 Dispersion ()
 
virtual ~Dispersion ()
 
std::string name () const
 
std::string description () const
 
std::string citation () const
 
std::string bibtex () const
 
void set_name (const std::string &name)
 
void set_description (const std::string &description)
 
void set_citation (const std::string &citation)
 
void set_bibtex (const std::string &bibtex)
 
std::shared_ptr< Vectorset_atom_list (std::shared_ptr< Molecule > mol)
 
double get_d () const
 
double get_s6 () const
 
double get_sr6 () const
 
double get_s8 () const
 
double get_a1 () const
 
double get_a2 () const
 
void set_d (double d)
 
void set_s6 (double s6)
 
void set_sr6 (double sr6)
 
void set_s8 (double s8)
 
void set_a1 (double a1)
 
void set_a2 (double a2)
 
std::string print_energy (std::shared_ptr< Molecule > m)
 
std::string print_gradient (std::shared_ptr< Molecule > m)
 
std::string print_hessian (std::shared_ptr< Molecule > m)
 
virtual double compute_energy (std::shared_ptr< Molecule > m)
 
virtual SharedMatrix compute_gradient (std::shared_ptr< Molecule > m)
 
virtual SharedMatrix compute_hessian (std::shared_ptr< Molecule > m)
 
virtual void print (std::string out_fname="outfile", int level=1) const
 
void py_print () const
 

Static Public Member Functions

static std::shared_ptr
< Dispersion
build (const std::string &type, double s6=0.0, double p1=0.0, double p2=0.0, double p3=0.0)
 

Protected Attributes

std::string name_
 
std::string description_
 
std::string citation_
 
std::string bibtex_
 
C6_type C6_type_
 
C8_type C8_type_
 
Damping_type Damping_type_
 
Spherical_type Spherical_type_
 
double s6_
 
double d_
 
double sr6_
 
double s8_
 
double a1_
 
double a2_
 
const double * RvdW_
 
const double * C6_
 
const double * C8_
 
const double * A_
 
const double * Beta_
 

Member Enumeration Documentation

Enumerator
C6_arit 
C6_geom 
Enumerator
C8_geom 
Enumerator
Damping_D1 
Damping_CHG 
Damping_TT 
Enumerator
Spherical_Das 
Spherical_zero 

Constructor & Destructor Documentation

psi::Dispersion::Dispersion ( )
psi::Dispersion::~Dispersion ( )
virtual

Member Function Documentation

std::string psi::Dispersion::bibtex ( ) const
inline
std::shared_ptr< Dispersion > psi::Dispersion::build ( const std::string &  type,
double  s6 = 0.0,
double  p1 = 0.0,
double  p2 = 0.0,
double  p3 = 0.0 
)
static
std::string psi::Dispersion::citation ( ) const
inline
double psi::Dispersion::compute_energy ( std::shared_ptr< Molecule m)
virtual
SharedMatrix psi::Dispersion::compute_gradient ( std::shared_ptr< Molecule m)
virtual
SharedMatrix psi::Dispersion::compute_hessian ( std::shared_ptr< Molecule m)
virtual
std::string psi::Dispersion::description ( ) const
inline
double psi::Dispersion::get_a1 ( ) const
inline
double psi::Dispersion::get_a2 ( ) const
inline
double psi::Dispersion::get_d ( ) const
inline
double psi::Dispersion::get_s6 ( ) const
inline
double psi::Dispersion::get_s8 ( ) const
inline
double psi::Dispersion::get_sr6 ( ) const
inline
std::string psi::Dispersion::name ( ) const
inline
void psi::Dispersion::print ( std::string  out_fname = "outfile",
int  level = 1 
) const
virtual
std::string psi::Dispersion::print_energy ( std::shared_ptr< Molecule m)
std::string psi::Dispersion::print_gradient ( std::shared_ptr< Molecule m)
std::string psi::Dispersion::print_hessian ( std::shared_ptr< Molecule m)
void psi::Dispersion::py_print ( ) const
inline
void psi::Dispersion::set_a1 ( double  a1)
inline
void psi::Dispersion::set_a2 ( double  a2)
inline
std::shared_ptr< Vector > psi::Dispersion::set_atom_list ( std::shared_ptr< Molecule mol)
void psi::Dispersion::set_bibtex ( const std::string &  bibtex)
inline
void psi::Dispersion::set_citation ( const std::string &  citation)
inline
void psi::Dispersion::set_d ( double  d)
inline
void psi::Dispersion::set_description ( const std::string &  description)
inline
void psi::Dispersion::set_name ( const std::string &  name)
inline
void psi::Dispersion::set_s6 ( double  s6)
inline
void psi::Dispersion::set_s8 ( double  s8)
inline
void psi::Dispersion::set_sr6 ( double  sr6)
inline

Member Data Documentation

double psi::Dispersion::a1_
protected
double psi::Dispersion::a2_
protected
const double* psi::Dispersion::A_
protected
const double* psi::Dispersion::Beta_
protected
std::string psi::Dispersion::bibtex_
protected
const double* psi::Dispersion::C6_
protected
C6_type psi::Dispersion::C6_type_
protected
const double* psi::Dispersion::C8_
protected
C8_type psi::Dispersion::C8_type_
protected
std::string psi::Dispersion::citation_
protected
double psi::Dispersion::d_
protected
Damping_type psi::Dispersion::Damping_type_
protected
std::string psi::Dispersion::description_
protected
std::string psi::Dispersion::name_
protected
const double* psi::Dispersion::RvdW_
protected
double psi::Dispersion::s6_
protected
double psi::Dispersion::s8_
protected
Spherical_type psi::Dispersion::Spherical_type_
protected
double psi::Dispersion::sr6_
protected

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