teqp 0.22.0
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teqp::twocenterljf::ParameterContainer Class Reference

#include <2center_ljf.hpp>

Public Member Functions

auto get_alpha_star_parameter (const std::string &model)
 
auto get_eta_rho_parameter (const std::string &model)
 
auto get_rho_parameter (const std::string &model)
 
auto get_T_parameter (const std::string &model)
 
auto get_c_parameter (const std::string &model)
 
auto get_m_parameter (const std::string &model)
 
auto get_n_parameter (const std::string &model)
 
auto get_o_parameter (const std::string &model)
 
auto get_p_parameter (const std::string &model)
 
auto get_q_parameter (const std::string &model)
 
auto get_dipolar_c_parameter (const std::string &model)
 
auto get_dipolar_n_parameter (const std::string &model)
 
auto get_dipolar_m_parameter (const std::string &model)
 
auto get_dipolar_k_parameter (const std::string &model)
 
auto get_dipolar_o_parameter (const std::string &model)
 
auto get_quadrupolar_c_parameter (const std::string &model)
 
auto get_quadrupolar_n_parameter (const std::string &model)
 
auto get_quadrupolar_m_parameter (const std::string &model)
 
auto get_quadrupolar_k_parameter (const std::string &model)
 
auto get_quadrupolar_o_parameter (const std::string &model)
 

Public Attributes

const std::map< model_types_2CLJF, std::valarray< double > > p_alpha
 
const std::map< model_types_2CLJF, std::valarray< double > > p_eta_rho
 
const std::map< model_types_2CLJF, std::valarray< double > > p_rho
 
const std::map< model_types_2CLJF, std::valarray< double > > p_t
 
const std::map< model_types_2CLJF, std::valarray< double > > c
 
const std::map< model_types_2CLJF, std::valarray< double > > m
 
const std::map< model_types_2CLJF, std::valarray< double > > n
 
const std::map< model_types_2CLJF, std::valarray< double > > o
 
const std::map< model_types_2CLJF, std::valarray< double > > p
 
const std::map< model_types_2CLJF, std::valarray< double > > q
 
const std::map< model_types_2CLJF, std::valarray< double > > cd
 
const std::map< model_types_2CLJF, std::valarray< double > > nd
 
const std::map< model_types_2CLJF, std::valarray< double > > md
 
const std::map< model_types_2CLJF, std::valarray< double > > kd
 
const std::map< model_types_2CLJF, std::valarray< double > > od
 
const std::map< model_types_2CLJF, std::valarray< double > > cq
 
const std::map< model_types_2CLJF, std::valarray< double > > nq
 
const std::map< model_types_2CLJF, std::valarray< double > > mq
 
const std::map< model_types_2CLJF, std::valarray< double > > kq
 
const std::map< model_types_2CLJF, std::valarray< double > > oq
 

Detailed Description

Definition at line 24 of file 2center_ljf.hpp.

Member Function Documentation

◆ get_alpha_star_parameter()

auto teqp::twocenterljf::ParameterContainer::get_alpha_star_parameter ( const std::string & model)
inline

Definition at line 33 of file 2center_ljf.hpp.

◆ get_c_parameter()

auto teqp::twocenterljf::ParameterContainer::get_c_parameter ( const std::string & model)
inline

Definition at line 71 of file 2center_ljf.hpp.

◆ get_dipolar_c_parameter()

auto teqp::twocenterljf::ParameterContainer::get_dipolar_c_parameter ( const std::string & model)
inline

Definition at line 126 of file 2center_ljf.hpp.

◆ get_dipolar_k_parameter()

auto teqp::twocenterljf::ParameterContainer::get_dipolar_k_parameter ( const std::string & model)
inline

Definition at line 153 of file 2center_ljf.hpp.

◆ get_dipolar_m_parameter()

auto teqp::twocenterljf::ParameterContainer::get_dipolar_m_parameter ( const std::string & model)
inline

Definition at line 144 of file 2center_ljf.hpp.

◆ get_dipolar_n_parameter()

auto teqp::twocenterljf::ParameterContainer::get_dipolar_n_parameter ( const std::string & model)
inline

Definition at line 135 of file 2center_ljf.hpp.

◆ get_dipolar_o_parameter()

auto teqp::twocenterljf::ParameterContainer::get_dipolar_o_parameter ( const std::string & model)
inline

Definition at line 162 of file 2center_ljf.hpp.

◆ get_eta_rho_parameter()

auto teqp::twocenterljf::ParameterContainer::get_eta_rho_parameter ( const std::string & model)
inline

Definition at line 42 of file 2center_ljf.hpp.

◆ get_m_parameter()

auto teqp::twocenterljf::ParameterContainer::get_m_parameter ( const std::string & model)
inline

Definition at line 80 of file 2center_ljf.hpp.

◆ get_n_parameter()

auto teqp::twocenterljf::ParameterContainer::get_n_parameter ( const std::string & model)
inline

Definition at line 89 of file 2center_ljf.hpp.

◆ get_o_parameter()

auto teqp::twocenterljf::ParameterContainer::get_o_parameter ( const std::string & model)
inline

Definition at line 98 of file 2center_ljf.hpp.

◆ get_p_parameter()

auto teqp::twocenterljf::ParameterContainer::get_p_parameter ( const std::string & model)
inline

Definition at line 107 of file 2center_ljf.hpp.

◆ get_q_parameter()

auto teqp::twocenterljf::ParameterContainer::get_q_parameter ( const std::string & model)
inline

Definition at line 116 of file 2center_ljf.hpp.

◆ get_quadrupolar_c_parameter()

auto teqp::twocenterljf::ParameterContainer::get_quadrupolar_c_parameter ( const std::string & model)
inline

Definition at line 172 of file 2center_ljf.hpp.

◆ get_quadrupolar_k_parameter()

auto teqp::twocenterljf::ParameterContainer::get_quadrupolar_k_parameter ( const std::string & model)
inline

Definition at line 199 of file 2center_ljf.hpp.

◆ get_quadrupolar_m_parameter()

auto teqp::twocenterljf::ParameterContainer::get_quadrupolar_m_parameter ( const std::string & model)
inline

Definition at line 190 of file 2center_ljf.hpp.

◆ get_quadrupolar_n_parameter()

auto teqp::twocenterljf::ParameterContainer::get_quadrupolar_n_parameter ( const std::string & model)
inline

Definition at line 181 of file 2center_ljf.hpp.

◆ get_quadrupolar_o_parameter()

auto teqp::twocenterljf::ParameterContainer::get_quadrupolar_o_parameter ( const std::string & model)
inline

Definition at line 208 of file 2center_ljf.hpp.

◆ get_rho_parameter()

auto teqp::twocenterljf::ParameterContainer::get_rho_parameter ( const std::string & model)
inline

Definition at line 51 of file 2center_ljf.hpp.

◆ get_T_parameter()

auto teqp::twocenterljf::ParameterContainer::get_T_parameter ( const std::string & model)
inline

Definition at line 61 of file 2center_ljf.hpp.

Member Data Documentation

◆ c

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::c
Initial value:
= {
{MECKE, {-0.25359778252E+00,0.94270769752E-02,0.10937076431E-03,-0.45230360227E-05,-0.98945319827E+00,0.77816220730E+01,-0.19338901724E+02,0.16188444167E+02,-0.47837698146E+01,-0.37128104806E-05,0.11481369341E+01,-0.13600256513E+01,-0.34629572236E-05,-0.48388274860E+00,0.92061274747E+00,-0.38763633820E+00,-0.20652959726E+01,0.53102723110E+01,-0.45202666343E+01,0.12858167202E+01,0.31043103969E-03,0.76115392332E-05,-0.15141679018E+01,0.26132719232E+01,-0.88015285297E+00,-0.48730358072E-02,-0.14612399648E-01,-0.19908427778E-03,-0.29960728655E+00,0.25016932001E+00,0.16495699794E-01,0.35210453535E+00,-0.43243419699E+00,-0.31194438133E-01}},
{LISAL, {-0.64211055047e-1,0.17682583145e-2,-0.62963373291e0,-0.35320115512e0,0.11339264270e2,-0.33311941616e2,0.37022843830e2,-0.18683743554e2,0.34566448842e1,-0.11216048862e-5,0.69315597535e0,-0.95242644353e0,0.13303429920e-1,-0.17518819492e-4,0.30942693727e-5,0.44671277084e-1,-0.84065404026e0,0.12662354443e1,-0.43706789738e0,0.34751432401e-5,-0.52988956334e-6,0.37399304905e-1,-0.32905342462e0,0.63121341882e-1,-0.20913100716e-2,-0.26852824281e-1,0.70733527178e-1,0.58291227149e-1,-0.76337837062e-1,-0.37502524667e-1,0.19201247728e-2,-0.76922623587e-1,0.12939011597e0,-0.37539710780e-1}}
}

Definition at line 66 of file 2center_ljf.hpp.

◆ cd

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::cd
Initial value:
= {
{MECKE, {-0.423652173318e-01,0.204459397242e-01,0.664266837321e-01,-0.324168341478e-01,-0.741263275720e-02,-0.160855507113e-01,0.435623305093e-02,-0.105933370736e-03,-0.132000046519e-05,0.838157718194e-05,0.109144074057e-01,0.257960188278e-01,-0.544140085185e-03,0.349568484468e-02,-0.421407562467e-01,-0.745992658113e-02,0.146102252152e-03,0.566611094911e-03,-0.378643890614e-02,-0.365824539450e-01,0.169287932475e-01, 0.663866480778e-02,0.294409406715e-01,-0.112110434947e-01,-0.182144939032e-05,0.758594753989e-07,-0.216942306418e-04,-0.274025042954e-05}},
{LISAL, {-0.423652173318e-01,0.204459397242e-01,0.664266837321e-01,-0.324168341478e-01,-0.741263275720e-02,-0.160855507113e-01,0.435623305093e-02,-0.105933370736e-03,-0.132000046519e-05,0.838157718194e-05,0.109144074057e-01,0.257960188278e-01,-0.544140085185e-03,0.349568484468e-02,-0.421407562467e-01,-0.745992658113e-02,0.146102252152e-03,0.566611094911e-03,-0.378643890614e-02,-0.365824539450e-01,0.169287932475e-01, 0.663866480778e-02,0.294409406715e-01,-0.112110434947e-01,-0.182144939032e-05,0.758594753989e-07,-0.216942306418e-04,-0.274025042954e-05 }}
}

Definition at line 121 of file 2center_ljf.hpp.

◆ cq

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::cq
Initial value:
= {
{MECKE, {-0.41215428089610E-2, 0.35578044173610E-2,-0.88809379838910E-3, 0.97379155960910E-4,-0.60423371932610E-7,-0.30447863314610E-4,-0.37893019633710E-3,-0.27538826735210E-1, 0.11830188842010E-1,-0.28345123056210E-2,-0.56770387482810E-4, 0.31470857321210E-2, 0.96378605256910E-3,-0.12759100242410E-2, 0.36374646323810E-3, 0.30106794309610E-4, 0.29177823112810E-6}},
{LISAL, {-0.41215428089610E-2, 0.35578044173610E-2,-0.88809379838910E-3, 0.97379155960910E-4,-0.60423371932610E-7,-0.30447863314610E-4,-0.37893019633710E-3,-0.27538826735210E-1, 0.11830188842010E-1,-0.28345123056210E-2,-0.56770387482810E-4, 0.31470857321210E-2, 0.96378605256910E-3,-0.12759100242410E-2, 0.36374646323810E-3, 0.30106794309610E-4, 0.29177823112810E-6}}
}

Definition at line 167 of file 2center_ljf.hpp.

◆ kd

const std::map< model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::kd
Initial value:
= {
{MECKE, {5.0,6.0,7.0,7.0,9.0,9.0,11.0,15.0,18.0,18.0,5.0,5.0,5.0,6.0,6.0,6.0,6.0,7.0,7.0,7.0,7.0,7.0,7.0,7.0,7.0,7.0,8.0,10.0}},
{LISAL, {5.0,6.0,7.0,7.0,9.0,9.0,11.0,15.0,18.0,18.0,5.0,5.0,5.0,6.0,6.0,6.0,6.0,7.0,7.0,7.0,7.0,7.0,7.0,7.0,7.0,7.0,8.0,10.0}}
}

Definition at line 148 of file 2center_ljf.hpp.

◆ kq

const std::map< model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::kq
Initial value:
= {
{MECKE, {11.0,12.0,13.0,16.0,19.0,20.0, 7.0, 8.0, 8.0, 8.0, 8.0, 9.0,10.0,10.0,10.0,10.0,18.0}},
{LISAL, {11.0,12.0,13.0,16.0,19.0,20.0, 7.0, 8.0, 8.0, 8.0, 8.0, 9.0,10.0,10.0,10.0,10.0,18.0}}
}

Definition at line 194 of file 2center_ljf.hpp.

◆ m

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::m
Initial value:
= {
{MECKE, {-1.5,-1.5,-1.5,-1.5,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-0.5,-0.5,-0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-2.0,-2.0,-2.0,-2.0,0.0,0.0,-4.0,-4.0,-4.0,-3.0,-3.0,-3.0}},
{LISAL, {-1.50,-1.50,-1.00,-1.00,-1.00,-1.00,-1.00,-1.00,-1.00,-1.00,-0.50,-0.50,-0.50,-0.50,-0.50,0.00,0.00,0.00,0.00,0.00,0.00,-3.00,-2.00,-2.00,-2.00,-1.00,0.00,-4.00,-4.00,-4.00,-4.00,0.00,0.00,0.00}}
}

Definition at line 75 of file 2center_ljf.hpp.

◆ md

const std::map< model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::md
Initial value:
= {
{MECKE, {2.0,2.0,2.0,2.0,2.0,2.0,2.0,2.0,2.0,3.0,2.0,3.0,6.0,2.0,3.0,3.0,6.0,2.0,2.0,2.0,2.0,3.0,3.0,3.0,10.0,16.0,4.0,9.0}},
{LISAL, {2.0,2.0,2.0,2.0,2.0,2.0,2.0,2.0,2.0,3.0,2.0,3.0,6.0,2.0,3.0,3.0,6.0,2.0,2.0,2.0,2.0,3.0,3.0,3.0,10.0,16.0,4.0,9.0 }}
}

Definition at line 139 of file 2center_ljf.hpp.

◆ mq

const std::map< model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::mq
Initial value:
= {
{MECKE, {2.0,2.0,2.0,2.0,2.0,2.0,8.0,2.0,2.0,2.0,8.0,2.0,5.0,5.0,5.0,8.0,7.0}},
{LISAL, {2.0,2.0,2.0,2.0,2.0,2.0,8.0,2.0,2.0,2.0,8.0,2.0,5.0,5.0,5.0,8.0,7.0}}
}

Definition at line 185 of file 2center_ljf.hpp.

◆ n

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::n
Initial value:
= {
{MECKE, {1.0,3.0,7.0,9.0,1.0,2.0,2.0,2.0,2.0,9.0,1.0,1.0,9.0,1.0,1.0,1.0,3.0,3.0,3.0,3.0,5.0,8.0,2.0,2.0,2.0,5.0,5.0,9.0,2.0,2.0,4.0,1.0,1.0,4}},
{LISAL, {2.0,5.0,1.0,1.0,2.0,2.0,2.0,2.0,2.0,10.0,1.0,1.0,3.0,9.0,10.0,1.0,2.0,2.0,2.0,9.0,10.0,1.0,1.0,3.0,6.0,3.0,3.0,1.0,1.0,2.0,6.0,1.0,1.0,1.0}}
}

Definition at line 84 of file 2center_ljf.hpp.

◆ nd

const std::map< model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::nd
Initial value:
= {
{MECKE, {-5.0,-8.0,-4.0,-3.0,-10.0,-7.0,-10.0,-11.0,-15.0,-10.0,-2.0,-2.0,-1.0,-5.0,-3.0,-1.0,1.0,-9.0,-7.0,-2.0,-1.0,-5.0,-2.0,-1.0,-8.0,-5.0,1.0,-4.0}},
{LISAL, {-5.0,-8.0,-4.0,-3.0,-10.0,-7.0,-10.0,-11.0,-15.0,-10.0,-2.0,-2.0,-1.0,-5.0,-3.0,-1.0,1.0,-9.0,-7.0,-2.0,-1.0,-5.0,-2.0,-1.0,-8.0,-5.0,1.0,-4.0}}
}

Definition at line 130 of file 2center_ljf.hpp.

◆ nq

const std::map< model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::nq
Initial value:
= {
{MECKE, {-8.0,-6.0,-4.0,-10.0,-20.0,-8.0,-3.0,-3.0,-2.0,0.0,-5.0,-1.0,-3.0,-1.0,0.0,0.0,-10.0}},
{LISAL, {-8.0,-6.0,-4.0,-10.0,-20.0,-8.0,-3.0,-3.0,-2.0,0.0,-5.0,-1.0,-3.0,-1.0,0.0,0.0,-10.0}}
}

Definition at line 176 of file 2center_ljf.hpp.

◆ o

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::o
Initial value:
= {
{MECKE, {0,-1,-2,-3,0,-3,-2,-1,0,-3,-3,-2,-3,-3,-1,0,1,2,3,4,4,-1,-2,-1,0,-1,3,2,-3,-2,-1,-3,-1,4}},
{LISAL, {-3,-2,0,1,-3,-2,-1,0,1,-3,-3,-2,-1,-3,-2,0,-3,-2,-1,0,2,-2,0,0,1,2,-1,-3,0,-3,-2,-3,1,3}}
}

Definition at line 93 of file 2center_ljf.hpp.

◆ od

const std::map< model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::od
Initial value:
= {
{MECKE, {1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }},
{LISAL, {1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }}
}

Definition at line 157 of file 2center_ljf.hpp.

◆ oq

const std::map< model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::oq
Initial value:
= {
{MECKE, {1.0,1.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0}},
{LISAL, {1.0,1.0,1.0,1.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0}}
}

Definition at line 203 of file 2center_ljf.hpp.

◆ p

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::p
Initial value:
= {
{MECKE, {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1}},
{LISAL, {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1.0,-1}}
}

Definition at line 102 of file 2center_ljf.hpp.

◆ p_alpha

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::p_alpha
Initial value:
= {
{MECKE, {1.0, 0.5296092, -0.4531784, 0.4421075}},
{LISAL, {1.0, 0.5296092, -0.4531784, 0.4421075}}
}

Definition at line 28 of file 2center_ljf.hpp.

◆ p_eta_rho

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::p_eta_rho
Initial value:
= {
{MECKE, {0.5256,3.2088804,-3.1499114,0.43049357}},
{LISAL, {0.5256,3.2088804,-3.1499114,0.43049357}}
}

Definition at line 37 of file 2center_ljf.hpp.

◆ p_rho

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::p_rho
Initial value:
= {
{MECKE, {0.3128,1.11519758,3.48878614,6.10644999}},
{LISAL, {0.31258137,1.2240569,3.7974509,6.5490937}}
}

Definition at line 46 of file 2center_ljf.hpp.

◆ p_t

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::p_t
Initial value:
= {
{MECKE, {34.0122223,17.2324198,0.52922987,12.7653979}},
{LISAL, {34.037352,17.733741,0.53237307,12.860239}}
}

Definition at line 56 of file 2center_ljf.hpp.

◆ q

const std::map<model_types_2CLJF, std::valarray<double> > teqp::twocenterljf::ParameterContainer::q
Initial value:
= {
{MECKE, {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,1.0,1.0,1.0,2.0,2.0,2.0,2.0,2.0,2}},
{LISAL, {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,1.0,1.0,1.0,2.0,2.0,2.0,2.0,2.0,2.0,2}}
}

Definition at line 111 of file 2center_ljf.hpp.


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