antioch-0.4.0
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Antioch::StockmayerPotential< CoeffType > Class Template Reference

#include <stockmayer_potential.h>

Public Member Functions

 StockmayerPotential ()
 
template<typename StateType >
 StockmayerPotential (const StateType &T)
 In case of temperature extrapolation, T is tested. More...
 
 ~StockmayerPotential ()
 
const std::vector< CoeffType > temperature () const
 
const std::vector< CoeffType > log_temperature () const
 
const std::vector< CoeffType > delta () const
 
const std::vector< std::vector
< CoeffType > > 
omega_1_1 () const
 
const std::vector< std::vector
< CoeffType > > 
omega_2_2 () const
 
template<typename StateType >
void extrapolate_to (const StateType &T)
 Extrapolation. More...
 
CoeffType max_reduced_temperature () const
 

Private Member Functions

void init ()
 
template<typename Scalar >
const Scalar omega_2_2 (const Scalar &T_red, const Scalar &dipole_red) const
 
template<typename Scalar >
const Scalar omega_1_1 (const Scalar &T_red, const Scalar &dipole_red) const
 

Private Attributes

unsigned int _T_size
 
const unsigned int _delta_size
 
std::vector< CoeffType > _T
 
std::vector< CoeffType > _logT
 
std::vector< CoeffType > _delta
 
std::vector< std::vector
< CoeffType > > 
_omega_1_1
 
std::vector< std::vector
< CoeffType > > 
_omega_2_2
 
const CoeffType _max_reduced_T
 

Detailed Description

template<typename CoeffType>
class Antioch::StockmayerPotential< CoeffType >

Definition at line 56 of file stockmayer_potential.h.

Constructor & Destructor Documentation

template<typename CoeffType >
Antioch::StockmayerPotential< CoeffType >::StockmayerPotential ( )
inline

Definition at line 125 of file stockmayer_potential.h.

References Antioch::StockmayerPotential< CoeffType >::init().

125  :
126  _T_size(37),
127  _delta_size(8),
128  _T(_T_size,0.),_logT(_T_size,0.),
129  _delta(_delta_size,0.),
130  _omega_1_1(_T_size,std::vector<CoeffType>(_delta_size,0.)),
131  _omega_2_2(_T_size,std::vector<CoeffType>(_delta_size,0.)),
132  _max_reduced_T(100.)
133  {
134  this->init();
135 
136  return;
137  }
std::vector< CoeffType > _logT
std::vector< std::vector< CoeffType > > _omega_2_2
std::vector< std::vector< CoeffType > > _omega_1_1
std::vector< CoeffType > _T
std::vector< CoeffType > _delta
template<typename CoeffType >
template<typename StateType >
Antioch::StockmayerPotential< CoeffType >::StockmayerPotential ( const StateType &  T)
inline

In case of temperature extrapolation, T is tested.

Definition at line 106 of file stockmayer_potential.h.

References Antioch::StockmayerPotential< CoeffType >::extrapolate_to(), and Antioch::StockmayerPotential< CoeffType >::init().

106  :
107  _T_size(37),
108  _delta_size(8),
109  _T(_T_size,0.),_logT(_T_size,0.),
110  _delta(_delta_size,0.),
111  _omega_1_1(_T_size,std::vector<CoeffType>(_delta_size,0.)),
112  _omega_2_2(_T_size,std::vector<CoeffType>(_delta_size,0.)),
113  _max_reduced_T(100.)
114  {
115  this->init();
116 
117  // tested here
118  this->extrapolate_to(T);
119 
120  return;
121  }
std::vector< CoeffType > _logT
std::vector< std::vector< CoeffType > > _omega_2_2
std::vector< std::vector< CoeffType > > _omega_1_1
std::vector< CoeffType > _T
void extrapolate_to(const StateType &T)
Extrapolation.
std::vector< CoeffType > _delta
template<typename CoeffType >
Antioch::StockmayerPotential< CoeffType >::~StockmayerPotential ( )
inline

Definition at line 141 of file stockmayer_potential.h.

142  {
143  return;
144  }

Member Function Documentation

template<typename CoeffType >
const std::vector<CoeffType> Antioch::StockmayerPotential< CoeffType >::delta ( ) const
inline

Definition at line 69 of file stockmayer_potential.h.

References Antioch::StockmayerPotential< CoeffType >::_delta.

69 {return _delta;}
std::vector< CoeffType > _delta
template<typename CoeffType >
template<typename StateType >
void Antioch::StockmayerPotential< CoeffType >::extrapolate_to ( const StateType &  T)
inline

Extrapolation.

Definition at line 149 of file stockmayer_potential.h.

References Antioch::max().

Referenced by Antioch::StockmayerPotential< CoeffType >::StockmayerPotential().

150  {
151  // !\todo better vectorization management
152  //
153  // we need to have something as a raw_max,
154  // probably in the form of rawify<StateType,Operation>()
155  // to avoid repetition. Note that two non equivalent
156  // strategies are possible here:
157  // - VectorType<raw_type<StateType> >: all raw_values are equivalent, looking for global Operation
158  // - Operation<StateType>() at each level, looking for local Operation at every level
159  CoeffType Delta_T = (max(T) - _max_reduced_T);
160 
161  // extrapolation required
162  if(Delta_T > 0)
163  {
164 
165  //resize
166  _omega_1_1.push_back(std::vector<CoeffType>(_delta_size)); // + Delta T/2
167  _omega_1_1.push_back(std::vector<CoeffType>(_delta_size)); // + Delta T
168  _omega_2_2.push_back(std::vector<CoeffType>(_delta_size)); // + Delta T/2
169  _omega_2_2.push_back(std::vector<CoeffType>(_delta_size)); // + Delta T
170 
171  _T_size += 2;
172  _T.push_back(_max_reduced_T + Delta_T/2.);
173  _T.push_back(_max_reduced_T + Delta_T);
174  _logT.push_back(ant_log(_T[_T_size - 2]));
175  _logT.push_back(ant_log(_T[_T_size - 1]));
176 
177  for(unsigned int d = 0; d < _delta_size; d++)
178  {
179  CoeffType K = _omega_1_1[_T_size - 3][d] / (ant_pow(_T[_T_size - 3],CoeffType(1.L/6.L)));
180  _omega_1_1[_T_size - 2][d] = K * _T[_T_size - 2];
181  _omega_1_1[_T_size - 1][d] = K * _T[_T_size - 1];
182 
183  K = _omega_2_2[_T_size - 3][d] / (ant_pow(_T[_T_size - 3],CoeffType(1.L/6.L)));
184  _omega_2_2[_T_size - 2][d] = K * _T[_T_size - 2];
185  _omega_2_2[_T_size - 1][d] = K * _T[_T_size - 1];
186  }
187  }
188  }
Antioch::enable_if_c< is_eigen< T >::value, typename value_type< T >::type >::type max(const T &in)
Definition: eigen_utils.h:88
std::vector< CoeffType > _logT
std::vector< std::vector< CoeffType > > _omega_2_2
std::vector< std::vector< CoeffType > > _omega_1_1
std::vector< CoeffType > _T
template<typename CoeffType >
void Antioch::StockmayerPotential< CoeffType >::init ( )
inlineprivate

delta

T

Definition at line 192 of file stockmayer_potential.h.

Referenced by Antioch::StockmayerPotential< CoeffType >::StockmayerPotential().

193  {
195  _delta[0] = 0.;
196  _delta[1] = 0.25;
197  _delta[2] = 0.5;
198  _delta[3] = 0.75;
199  _delta[4] = 1.0;
200  _delta[5] = 1.5;
201  _delta[6] = 2.0;
202  _delta[7] = 2.5;
203 
205  _T[0] = (0.1); _logT[0] = ant_log(_T[0]);
206  _T[1] = (0.2); _logT[1] = ant_log(_T[1]);
207  _T[2] = (0.3); _logT[2] = ant_log(_T[2]);
208  _T[3] = (0.4); _logT[3] = ant_log(_T[3]);
209  _T[4] = (0.5); _logT[4] = ant_log(_T[4]);
210  _T[5] = (0.6); _logT[5] = ant_log(_T[5]);
211  _T[6] = (0.7); _logT[6] = ant_log(_T[6]);
212  _T[7] = (0.8); _logT[7] = ant_log(_T[7]);
213  _T[8] = (0.9); _logT[8] = ant_log(_T[8]);
214  _T[9] = (1.0); _logT[9] = ant_log(_T[9]);
215  _T[10] = (1.2); _logT[10] = ant_log(_T[10]);
216  _T[11] = (1.4); _logT[11] = ant_log(_T[11]);
217  _T[12] = (1.6); _logT[12] = ant_log(_T[12]);
218  _T[13] = (1.8); _logT[13] = ant_log(_T[13]);
219  _T[14] = (2.0); _logT[14] = ant_log(_T[14]);
220  _T[15] = (2.5); _logT[15] = ant_log(_T[15]);
221  _T[16] = (3.0); _logT[16] = ant_log(_T[16]);
222  _T[17] = (3.5); _logT[17] = ant_log(_T[17]);
223  _T[18] = (4.0); _logT[18] = ant_log(_T[18]);
224  _T[19] = (5.0); _logT[19] = ant_log(_T[19]);
225  _T[20] = (6.0); _logT[20] = ant_log(_T[20]);
226  _T[21] = (7.0); _logT[21] = ant_log(_T[21]);
227  _T[22] = (8.0); _logT[22] = ant_log(_T[22]);
228  _T[23] = (9.0); _logT[23] = ant_log(_T[23]);
229  _T[24] = (10.0); _logT[24] = ant_log(_T[24]);
230  _T[25] = (12.0); _logT[25] = ant_log(_T[25]);
231  _T[26] = (14.0); _logT[26] = ant_log(_T[26]);
232  _T[27] = (16.0); _logT[27] = ant_log(_T[27]);
233  _T[28] = (18.0); _logT[28] = ant_log(_T[28]);
234  _T[29] = (20.0); _logT[29] = ant_log(_T[29]);
235  _T[30] = (25.0); _logT[30] = ant_log(_T[30]);
236  _T[31] = (30.0); _logT[31] = ant_log(_T[31]);
237  _T[32] = (35.0); _logT[32] = ant_log(_T[32]);
238  _T[33] = (40.0); _logT[33] = ant_log(_T[33]);
239  _T[34] = (50.0); _logT[34] = ant_log(_T[34]);
240  _T[35] = (75.0); _logT[35] = ant_log(_T[35]);
241  _T[36] = (100.0); _logT[36] = ant_log(_T[36]);
242 
244  _omega_1_1[0][0] = 4.0079; _omega_1_1[0][1] = 4.002; _omega_1_1[0][2] = 4.655; _omega_1_1[0][3] = 4.521; _omega_1_1[0][4] = 6.454; _omega_1_1[0][5] = 8.214; _omega_1_1[0][6] = 9.824; _omega_1_1[0][7] = 11.31;
245  _omega_1_1[1][0] = 3.1300; _omega_1_1[1][1] = 3.164; _omega_1_1[1][2] = 3.355; _omega_1_1[1][3] = 3.721; _omega_1_1[1][4] = 4.198; _omega_1_1[1][5] = 5.230; _omega_1_1[1][6] = 6.225; _omega_1_1[1][7] = 7.160;
246  _omega_1_1[2][0] = 2.6494; _omega_1_1[2][1] = 2.657; _omega_1_1[2][2] = 2.770; _omega_1_1[2][3] = 3.002; _omega_1_1[2][4] = 3.319; _omega_1_1[2][5] = 4.054; _omega_1_1[2][6] = 4.785; _omega_1_1[2][7] = 5.483;
247  _omega_1_1[3][0] = 2.3144; _omega_1_1[3][1] = 2.320; _omega_1_1[3][2] = 2.402; _omega_1_1[3][3] = 2.572; _omega_1_1[3][4] = 2.812; _omega_1_1[3][5] = 3.386; _omega_1_1[3][6] = 3.972; _omega_1_1[3][7] = 4.539;
248  _omega_1_1[4][0] = 2.0661; _omega_1_1[4][1] = 2.073; _omega_1_1[4][2] = 2.140; _omega_1_1[4][3] = 2.278; _omega_1_1[4][4] = 2.472; _omega_1_1[4][5] = 2.946; _omega_1_1[4][6] = 3.437; _omega_1_1[4][7] = 3.918;
249  _omega_1_1[5][0] = 1.8767; _omega_1_1[5][1] = 1.885; _omega_1_1[5][2] = 1.944; _omega_1_1[5][3] = 2.060; _omega_1_1[5][4] = 2.225; _omega_1_1[5][5] = 2.628; _omega_1_1[5][6] = 3.054; _omega_1_1[5][7] = 3.474;
250  _omega_1_1[6][0] = 1.7293; _omega_1_1[6][1] = 1.738; _omega_1_1[6][2] = 1.791; _omega_1_1[6][3] = 1.893; _omega_1_1[6][4] = 2.036; _omega_1_1[6][5] = 2.388; _omega_1_1[6][6] = 2.273; _omega_1_1[6][7] = 3.137;
251  _omega_1_1[7][0] = 1.6122; _omega_1_1[7][1] = 1.622; _omega_1_1[7][2] = 1.670; _omega_1_1[7][3] = 1.760; _omega_1_1[7][4] = 1.886; _omega_1_1[7][5] = 2.198; _omega_1_1[7][6] = 2.535; _omega_1_1[7][7] = 2.872;
252  _omega_1_1[8][0] = 1.5175; _omega_1_1[8][1] = 1.527; _omega_1_1[8][2] = 1.572; _omega_1_1[8][3] = 1.653; _omega_1_1[8][4] = 1.765; _omega_1_1[8][5] = 2.044; _omega_1_1[8][6] = 2.349; _omega_1_1[8][7] = 2.657;
253  _omega_1_1[9][0] = 1.4398; _omega_1_1[9][1] = 1.450; _omega_1_1[9][2] = 1.490; _omega_1_1[9][3] = 1.564; _omega_1_1[9][4] = 1.665; _omega_1_1[9][5] = 1.917; _omega_1_1[9][6] = 2.196; _omega_1_1[9][7] = 2.478;
254  _omega_1_1[10][0] = 1.3204; _omega_1_1[10][1] = 1.330; _omega_1_1[10][2] = 1.364; _omega_1_1[10][3] = 1.425; _omega_1_1[10][4] = 1.509; _omega_1_1[10][5] = 1.720; _omega_1_1[10][6] = 1.956; _omega_1_1[10][7] = 2.199;
255  _omega_1_1[11][0] = 1.2336; _omega_1_1[11][1] = 1.242; _omega_1_1[11][2] = 1.272; _omega_1_1[11][3] = 1.324; _omega_1_1[11][4] = 1.394; _omega_1_1[11][5] = 1.573; _omega_1_1[11][6] = 1.777; _omega_1_1[11][7] = 1.990;
256  _omega_1_1[12][0] = 1.1679; _omega_1_1[12][1] = 1.176; _omega_1_1[12][2] = 1.202; _omega_1_1[12][3] = 1.246; _omega_1_1[12][4] = 1.306; _omega_1_1[12][5] = 1.461; _omega_1_1[12][6] = 1.639; _omega_1_1[12][7] = 1.827;
257  _omega_1_1[13][0] = 1.1166; _omega_1_1[13][1] = 1.124; _omega_1_1[13][2] = 1.146; _omega_1_1[13][3] = 1.185; _omega_1_1[13][4] = 1.237; _omega_1_1[13][5] = 1.372; _omega_1_1[13][6] = 1.530; _omega_1_1[13][7] = 1.698;
258  _omega_1_1[14][0] = 1.0753; _omega_1_1[14][1] = 1.082; _omega_1_1[14][2] = 1.102; _omega_1_1[14][3] = 1.135; _omega_1_1[14][4] = 1.181; _omega_1_1[14][5] = 1.300; _omega_1_1[14][6] = 1.441; _omega_1_1[14][7] = 1.592;
259  _omega_1_1[15][0] = 1.0006; _omega_1_1[15][1] = 1.005; _omega_1_1[15][2] = 1.020; _omega_1_1[15][3] = 1.046; _omega_1_1[15][4] = 1.080; _omega_1_1[15][5] = 1.170; _omega_1_1[15][6] = 1.278; _omega_1_1[15][7] = 1.397;
260  _omega_1_1[16][0] = 0.95003; _omega_1_1[16][1] = 0.9538; _omega_1_1[16][2] = 0.9656; _omega_1_1[16][3] = 0.9852; _omega_1_1[16][4] = 1.012; _omega_1_1[16][5] = 1.082; _omega_1_1[16][6] = 1.168; _omega_1_1[16][7] = 1.265;
261  _omega_1_1[17][0] = 0.91311; _omega_1_1[17][1] = 0.9162; _omega_1_1[17][2] = 0.9256; _omega_1_1[17][3] = 0.9413; _omega_1_1[17][4] = 0.9626; _omega_1_1[17][5] = 1.019; _omega_1_1[17][6] = 1.090; _omega_1_1[17][7] = 1.170;
262  _omega_1_1[18][0] = 0.88453; _omega_1_1[18][1] = 0.8871; _omega_1_1[18][2] = 0.8948; _omega_1_1[18][3] = 0.9076; _omega_1_1[18][4] = 0.9252; _omega_1_1[18][5] = 0.9721; _omega_1_1[18][6] = 1.031; _omega_1_1[18][7] = 1.098;
263  _omega_1_1[19][0] = 0.84277; _omega_1_1[19][1] = 0.8446; _omega_1_1[19][2] = 0.8501; _omega_1_1[19][3] = 0.8592; _omega_1_1[19][4] = 0.8716; _omega_1_1[19][5] = 0.9053; _omega_1_1[19][6] = 0.9483; _omega_1_1[19][7] = 0.9984;
264  _omega_1_1[20][0] = 0.81287; _omega_1_1[20][1] = 0.8142; _omega_1_1[20][2] = 0.8183; _omega_1_1[20][3] = 0.8251; _omega_1_1[20][4] = 0.8344; _omega_1_1[20][5] = 0.8598; _omega_1_1[20][6] = 0.8927; _omega_1_1[20][7] = 0.9316;
265  _omega_1_1[21][0] = 0.78976; _omega_1_1[21][1] = 0.7908; _omega_1_1[21][2] = 0.7940; _omega_1_1[21][3] = 0.7993; _omega_1_1[21][4] = 0.8066; _omega_1_1[21][5] = 0.8265; _omega_1_1[21][6] = 0.8526; _omega_1_1[21][7] = 0.8836;
266  _omega_1_1[22][0] = 0.77111; _omega_1_1[22][1] = 0.7720; _omega_1_1[22][2] = 0.7745; _omega_1_1[22][3] = 0.7788; _omega_1_1[22][4] = 0.7846; _omega_1_1[22][5] = 0.8007; _omega_1_1[22][6] = 0.8219; _omega_1_1[22][7] = 0.8474;
267  _omega_1_1[23][0] = 0.75553; _omega_1_1[23][1] = 0.7562; _omega_1_1[23][2] = 0.7584; _omega_1_1[23][3] = 0.7619; _omega_1_1[23][4] = 0.7667; _omega_1_1[23][5] = 0.7800; _omega_1_1[23][6] = 0.7976; _omega_1_1[23][7] = 0.8189;
268  _omega_1_1[24][0] = 0.74220; _omega_1_1[24][1] = 0.7428; _omega_1_1[24][2] = 0.7446; _omega_1_1[24][3] = 0.7475; _omega_1_1[24][4] = 0.7515; _omega_1_1[24][5] = 0.7627; _omega_1_1[24][6] = 0.7776; _omega_1_1[24][7] = 0.7957;
269  _omega_1_1[25][0] = 0.72022; _omega_1_1[25][1] = 0.7206; _omega_1_1[25][2] = 0.7220; _omega_1_1[25][3] = 0.7241; _omega_1_1[25][4] = 0.7271; _omega_1_1[25][5] = 0.7354; _omega_1_1[25][6] = 0.7464; _omega_1_1[25][7] = 0.7600;
270  _omega_1_1[26][0] = 0.70254; _omega_1_1[26][1] = 0.7029; _omega_1_1[26][2] = 0.7039; _omega_1_1[26][3] = 0.7055; _omega_1_1[26][4] = 0.7078; _omega_1_1[26][5] = 0.7142; _omega_1_1[26][6] = 0.7228; _omega_1_1[26][7] = 0.7334;
271  _omega_1_1[27][0] = 0.68776; _omega_1_1[27][1] = 0.6880; _omega_1_1[27][2] = 0.6888; _omega_1_1[27][3] = 0.6901; _omega_1_1[27][4] = 0.6919; _omega_1_1[27][5] = 0.6970; _omega_1_1[27][6] = 0.7040; _omega_1_1[27][7] = 0.7125;
272  _omega_1_1[28][0] = 0.67510; _omega_1_1[28][1] = 0.6753; _omega_1_1[28][2] = 0.6760; _omega_1_1[28][3] = 0.6770; _omega_1_1[28][4] = 0.6785; _omega_1_1[28][5] = 0.6827; _omega_1_1[28][6] = 0.6884; _omega_1_1[28][7] = 0.6955;
273  _omega_1_1[29][0] = 0.66405; _omega_1_1[29][1] = 0.6642; _omega_1_1[29][2] = 0.6648; _omega_1_1[29][3] = 0.6657; _omega_1_1[29][4] = 0.6669; _omega_1_1[29][5] = 0.6704; _omega_1_1[29][6] = 0.6752; _omega_1_1[29][7] = 0.6811;
274  _omega_1_1[30][0] = 0.64136; _omega_1_1[30][1] = 0.6415; _omega_1_1[30][2] = 0.6418; _omega_1_1[30][3] = 0.6425; _omega_1_1[30][4] = 0.6433; _omega_1_1[30][5] = 0.6457; _omega_1_1[30][6] = 0.6490; _omega_1_1[30][7] = 0.6531;
275  _omega_1_1[31][0] = 0.62350; _omega_1_1[31][1] = 0.6236; _omega_1_1[31][2] = 0.6239; _omega_1_1[31][3] = 0.6243; _omega_1_1[31][4] = 0.6249; _omega_1_1[31][5] = 0.6267; _omega_1_1[31][6] = 0.6291; _omega_1_1[31][7] = 0.6321;
276  _omega_1_1[32][0] = 0.60882; _omega_1_1[32][1] = 0.6089; _omega_1_1[32][2] = 0.6091; _omega_1_1[32][3] = 0.6094; _omega_1_1[32][4] = 0.6099; _omega_1_1[32][5] = 0.6112; _omega_1_1[32][6] = 0.6131; _omega_1_1[32][7] = 0.6154;
277  _omega_1_1[33][0] = 0.59640; _omega_1_1[33][1] = 0.5964; _omega_1_1[33][2] = 0.5966; _omega_1_1[33][3] = 0.5969; _omega_1_1[33][4] = 0.5972; _omega_1_1[33][5] = 0.5983; _omega_1_1[33][6] = 0.5998; _omega_1_1[33][7] = 0.6017;
278  _omega_1_1[34][0] = 0.57626; _omega_1_1[34][1] = 0.5763; _omega_1_1[34][2] = 0.5764; _omega_1_1[34][3] = 0.5766; _omega_1_1[34][4] = 0.5768; _omega_1_1[34][5] = 0.5775; _omega_1_1[34][6] = 0.5785; _omega_1_1[34][7] = 0.5798;
279  _omega_1_1[35][0] = 0.54146; _omega_1_1[35][1] = 0.5415; _omega_1_1[35][2] = 0.5416; _omega_1_1[35][3] = 0.5416; _omega_1_1[35][4] = 0.5418; _omega_1_1[35][5] = 0.5421; _omega_1_1[35][6] = 0.5424; _omega_1_1[35][7] = 0.5429;
280  _omega_1_1[36][0] = 0.51803; _omega_1_1[36][1] = 0.5181; _omega_1_1[36][2] = 0.5182; _omega_1_1[36][3] = 0.5184; _omega_1_1[36][4] = 0.5184; _omega_1_1[36][5] = 0.5185; _omega_1_1[36][6] = 0.5186; _omega_1_1[36][7] = 0.5187;
281 
283  _omega_2_2[0][0] = 4.1005; _omega_2_2[0][1] = 4.266; _omega_2_2[0][2] = 4.833; _omega_2_2[0][3] = 5.742; _omega_2_2[0][4] = 6.729; _omega_2_2[0][5] = 8.624; _omega_2_2[0][6] = 10.34; _omega_2_2[0][7] = 11.89;
284  _omega_2_2[1][0] = 3.2626; _omega_2_2[1][1] = 3.305; _omega_2_2[1][2] = 3.516; _omega_2_2[1][3] = 3.914; _omega_2_2[1][4] = 4.433; _omega_2_2[1][5] = 5.570; _omega_2_2[1][6] = 6.637; _omega_2_2[1][7] = 7.618;
285  _omega_2_2[2][0] = 2.8399; _omega_2_2[2][1] = 2.836; _omega_2_2[2][2] = 2.936; _omega_2_2[2][3] = 3.168; _omega_2_2[2][4] = 3.511; _omega_2_2[2][5] = 4.329; _omega_2_2[2][6] = 5.126; _omega_2_2[2][7] = 5.874;
286  _omega_2_2[3][0] = 2.5310; _omega_2_2[3][1] = 2.522; _omega_2_2[3][2] = 2.586; _omega_2_2[3][3] = 2.749; _omega_2_2[3][4] = 3.004; _omega_2_2[3][5] = 3.640; _omega_2_2[3][6] = 4.282; _omega_2_2[3][7] = 4.895;
287  _omega_2_2[4][0] = 2.2837; _omega_2_2[4][1] = 2.277; _omega_2_2[4][2] = 2.329; _omega_2_2[4][3] = 2.460; _omega_2_2[4][4] = 2.665; _omega_2_2[4][5] = 3.187; _omega_2_2[4][6] = 3.727; _omega_2_2[4][7] = 4.249;
288  _omega_2_2[5][0] = 2.0838; _omega_2_2[5][1] = 2.081; _omega_2_2[5][2] = 2.130; _omega_2_2[5][3] = 2.243; _omega_2_2[5][4] = 2.417; _omega_2_2[5][5] = 2.862; _omega_2_2[5][6] = 3.329; _omega_2_2[5][7] = 3.786;
289  _omega_2_2[6][0] = 1.9220; _omega_2_2[6][1] = 1.924; _omega_2_2[6][2] = 1.970; _omega_2_2[6][3] = 2.072; _omega_2_2[6][4] = 2.225; _omega_2_2[6][5] = 2.614; _omega_2_2[6][6] = 3.028; _omega_2_2[6][7] = 3.435;
290  _omega_2_2[7][0] = 1.7902; _omega_2_2[7][1] = 1.795; _omega_2_2[7][2] = 1.840; _omega_2_2[7][3] = 1.934; _omega_2_2[7][4] = 2.070; _omega_2_2[7][5] = 2.417; _omega_2_2[7][6] = 2.788; _omega_2_2[7][7] = 3.156;
291  _omega_2_2[8][0] = 1.6823; _omega_2_2[8][1] = 1.689; _omega_2_2[8][2] = 1.733; _omega_2_2[8][3] = 1.820; _omega_2_2[8][4] = 1.944; _omega_2_2[8][5] = 2.258; _omega_2_2[8][6] = 2.596; _omega_2_2[8][7] = 2.933;
292  _omega_2_2[9][0] = 1.5929; _omega_2_2[9][1] = 1.601; _omega_2_2[9][2] = 1.644; _omega_2_2[9][3] = 1.725; _omega_2_2[9][4] = 1.838; _omega_2_2[9][5] = 2.124; _omega_2_2[9][6] = 2.435; _omega_2_2[9][7] = 2.746;
293  _omega_2_2[10][0] = 1.4551; _omega_2_2[10][1] = 1.465; _omega_2_2[10][2] = 1.504; _omega_2_2[10][3] = 1.574; _omega_2_2[10][4] = 1.670; _omega_2_2[10][5] = 1.913; _omega_2_2[10][6] = 2.181; _omega_2_2[10][7] = 2.451;
294  _omega_2_2[11][0] = 1.3551; _omega_2_2[11][1] = 1.365; _omega_2_2[11][2] = 1.400; _omega_2_2[11][3] = 1.461; _omega_2_2[11][4] = 1.544; _omega_2_2[11][5] = 1.754; _omega_2_2[11][6] = 1.989; _omega_2_2[11][7] = 2.228;
295  _omega_2_2[12][0] = 1.2800; _omega_2_2[12][1] = 1.289; _omega_2_2[12][2] = 1.321; _omega_2_2[12][3] = 1.374; _omega_2_2[12][4] = 1.447; _omega_2_2[12][5] = 1.630; _omega_2_2[12][6] = 1.838; _omega_2_2[12][7] = 2.053;
296  _omega_2_2[13][0] = 1.2219; _omega_2_2[13][1] = 1.231; _omega_2_2[13][2] = 1.259; _omega_2_2[13][3] = 1.306; _omega_2_2[13][4] = 1.370; _omega_2_2[13][5] = 1.532; _omega_2_2[13][6] = 1.718; _omega_2_2[13][7] = 1.912;
297  _omega_2_2[14][0] = 1.1757; _omega_2_2[14][1] = 1.184; _omega_2_2[14][2] = 1.209; _omega_2_2[14][3] = 1.251; _omega_2_2[14][4] = 1.307; _omega_2_2[14][5] = 1.451; _omega_2_2[14][6] = 1.618; _omega_2_2[14][7] = 1.795;
298  _omega_2_2[15][0] = 1.0933; _omega_2_2[15][1] = 1.100; _omega_2_2[15][2] = 1.119; _omega_2_2[15][3] = 1.150; _omega_2_2[15][4] = 1.193; _omega_2_2[15][5] = 1.304; _omega_2_2[15][6] = 1.435; _omega_2_2[15][7] = 1.578;
299  _omega_2_2[16][0] = 1.0388; _omega_2_2[16][1] = 1.044; _omega_2_2[16][2] = 1.059; _omega_2_2[16][3] = 1.083; _omega_2_2[16][4] = 1.117; _omega_2_2[16][5] = 1.204; _omega_2_2[16][6] = 1.310; _omega_2_2[16][7] = 1.428;
300  _omega_2_2[17][0] = 0.99938; _omega_2_2[17][1] = 1.004; _omega_2_2[17][2] = 1.016; _omega_2_2[17][3] = 1.035; _omega_2_2[17][4] = 1.062; _omega_2_2[17][5] = 1.133; _omega_2_2[17][6] = 1.220; _omega_2_2[17][7] = 1.319;
301  _omega_2_2[18][0] = 0.96988; _omega_2_2[18][1] = 0.9732; _omega_2_2[18][2] = 0.9830; _omega_2_2[18][3] = 0.9991; _omega_2_2[18][4] = 1.021; _omega_2_2[18][5] = 1.079; _omega_2_2[18][6] = 1.153; _omega_2_2[18][7] = 1.236;
302  _omega_2_2[19][0] = 0.92676; _omega_2_2[19][1] = 0.9291; _omega_2_2[19][2] = 0.9360; _omega_2_2[19][3] = 0.9473; _omega_2_2[19][4] = 0.9628; _omega_2_2[19][5] = 1.005; _omega_2_2[19][6] = 1.058; _omega_2_2[19][7] = 1.121;
303  _omega_2_2[20][0] = 0.89616; _omega_2_2[20][1] = 0.8979; _omega_2_2[20][2] = 0.9030; _omega_2_2[20][3] = 0.9114; _omega_2_2[20][4] = 0.9230; _omega_2_2[20][5] = 0.9545; _omega_2_2[20][6] = 0.9955; _omega_2_2[20][7] = 1.044;
304  _omega_2_2[21][0] = 0.87272; _omega_2_2[21][1] = 0.8741; _omega_2_2[21][2] = 0.8780; _omega_2_2[21][3] = 0.8845; _omega_2_2[21][4] = 0.8935; _omega_2_2[21][5] = 0.9181; _omega_2_2[21][6] = 0.9505; _omega_2_2[21][7] = 0.9893;
305  _omega_2_2[22][0] = 0.85379; _omega_2_2[22][1] = 0.8549; _omega_2_2[22][2] = 0.8580; _omega_2_2[22][3] = 0.8632; _omega_2_2[22][4] = 0.8703; _omega_2_2[22][5] = 0.8901; _omega_2_2[22][6] = 0.9164; _omega_2_2[22][7] = 0.9482;
306  _omega_2_2[23][0] = 0.83795; _omega_2_2[23][1] = 0.8388; _omega_2_2[23][2] = 0.8414; _omega_2_2[23][3] = 0.8456; _omega_2_2[23][4] = 0.8515; _omega_2_2[23][5] = 0.8678; _omega_2_2[23][6] = 0.8895; _omega_2_2[23][7] = 0.9160;
307  _omega_2_2[24][0] = 0.82435; _omega_2_2[24][1] = 0.8251; _omega_2_2[24][2] = 0.8273; _omega_2_2[24][3] = 0.8308; _omega_2_2[24][4] = 0.8356; _omega_2_2[24][5] = 0.8493; _omega_2_2[24][6] = 0.8676; _omega_2_2[24][7] = 0.8901;
308  _omega_2_2[25][0] = 0.80184; _omega_2_2[25][1] = 0.8024; _omega_2_2[25][2] = 0.8039; _omega_2_2[25][3] = 0.8065; _omega_2_2[25][4] = 0.8101; _omega_2_2[25][5] = 0.8201; _omega_2_2[25][6] = 0.8337; _omega_2_2[25][7] = 0.8506;
309  _omega_2_2[26][0] = 0.78363; _omega_2_2[26][1] = 0.7840; _omega_2_2[26][2] = 0.7852; _omega_2_2[26][3] = 0.7872; _omega_2_2[26][4] = 0.7899; _omega_2_2[26][5] = 0.7976; _omega_2_2[26][6] = 0.8081; _omega_2_2[26][7] = 0.8212;
310  _omega_2_2[27][0] = 0.76834; _omega_2_2[27][1] = 0.7687; _omega_2_2[27][2] = 0.7696; _omega_2_2[27][3] = 0.7712; _omega_2_2[27][4] = 0.7733; _omega_2_2[27][5] = 0.7794; _omega_2_2[27][6] = 0.7878; _omega_2_2[27][7] = 0.7983;
311  _omega_2_2[28][0] = 0.75518; _omega_2_2[28][1] = 0.7554; _omega_2_2[28][2] = 0.7562; _omega_2_2[28][3] = 0.7575; _omega_2_2[28][4] = 0.7592; _omega_2_2[28][5] = 0.7642; _omega_2_2[28][6] = 0.7711; _omega_2_2[28][7] = 0.7797;
312  _omega_2_2[29][0] = 0.74364; _omega_2_2[29][1] = 0.7438; _omega_2_2[29][2] = 0.7445; _omega_2_2[29][3] = 0.7455; _omega_2_2[29][4] = 0.7470; _omega_2_2[29][5] = 0.7512; _omega_2_2[29][6] = 0.7569; _omega_2_2[29][7] = 0.7642;
313  _omega_2_2[30][0] = 0.71982; _omega_2_2[30][1] = 0.7200; _omega_2_2[30][2] = 0.7204; _omega_2_2[30][3] = 0.7211; _omega_2_2[30][4] = 0.7221; _omega_2_2[30][5] = 0.7250; _omega_2_2[30][6] = 0.7289; _omega_2_2[30][7] = 0.7339;
314  _omega_2_2[31][0] = 0.70097; _omega_2_2[31][1] = 0.7011; _omega_2_2[31][2] = 0.7014; _omega_2_2[31][3] = 0.7019; _omega_2_2[31][4] = 0.7026; _omega_2_2[31][5] = 0.7047; _omega_2_2[31][6] = 0.7076; _omega_2_2[31][7] = 0.7112;
315  _omega_2_2[32][0] = 0.68545; _omega_2_2[32][1] = 0.6855; _omega_2_2[32][2] = 0.6858; _omega_2_2[32][3] = 0.6861; _omega_2_2[32][4] = 0.6867; _omega_2_2[32][5] = 0.6883; _omega_2_2[32][6] = 0.6905; _omega_2_2[32][7] = 0.6932;
316  _omega_2_2[33][0] = 0.67232; _omega_2_2[33][1] = 0.6724; _omega_2_2[33][2] = 0.6726; _omega_2_2[33][3] = 0.6728; _omega_2_2[33][4] = 0.6733; _omega_2_2[33][5] = 0.6745; _omega_2_2[33][6] = 0.6762; _omega_2_2[33][7] = 0.6784;
317  _omega_2_2[34][0] = 0.65099; _omega_2_2[34][1] = 0.6510; _omega_2_2[34][2] = 0.6512; _omega_2_2[34][3] = 0.6513; _omega_2_2[34][4] = 0.6516; _omega_2_2[34][5] = 0.6524; _omega_2_2[34][6] = 0.6534; _omega_2_2[34][7] = 0.6546;
318  _omega_2_2[35][0] = 0.61397; _omega_2_2[35][1] = 0.6141; _omega_2_2[35][2] = 0.6143; _omega_2_2[35][3] = 0.6145; _omega_2_2[35][4] = 0.6147; _omega_2_2[35][5] = 0.6148; _omega_2_2[35][6] = 0.6148; _omega_2_2[35][7] = 0.6147;
319  _omega_2_2[36][0] = 0.58870; _omega_2_2[36][1] = 0.5889; _omega_2_2[36][2] = 0.5894; _omega_2_2[36][3] = 0.5900; _omega_2_2[36][4] = 0.5903; _omega_2_2[36][5] = 0.5901; _omega_2_2[36][6] = 0.5895; _omega_2_2[36][7] = 0.5885;
320  }
std::vector< CoeffType > _logT
std::vector< std::vector< CoeffType > > _omega_2_2
std::vector< std::vector< CoeffType > > _omega_1_1
std::vector< CoeffType > _T
std::vector< CoeffType > _delta
template<typename CoeffType >
const std::vector<CoeffType> Antioch::StockmayerPotential< CoeffType >::log_temperature ( ) const
inline

Definition at line 67 of file stockmayer_potential.h.

References Antioch::StockmayerPotential< CoeffType >::_logT.

67 {return _logT;}
std::vector< CoeffType > _logT
template<typename CoeffType >
CoeffType Antioch::StockmayerPotential< CoeffType >::max_reduced_temperature ( ) const
inline
template<typename CoeffType >
const std::vector<std::vector<CoeffType> > Antioch::StockmayerPotential< CoeffType >::omega_1_1 ( ) const
inline

Definition at line 71 of file stockmayer_potential.h.

References Antioch::StockmayerPotential< CoeffType >::_omega_1_1.

71 {return _omega_1_1;}
std::vector< std::vector< CoeffType > > _omega_1_1
template<typename CoeffType >
template<typename Scalar >
const Scalar Antioch::StockmayerPotential< CoeffType >::omega_1_1 ( const Scalar &  T_red,
const Scalar &  dipole_red 
) const
inlineprivate

Definition at line 89 of file stockmayer_potential.h.

References antioch_not_implemented.

#define antioch_not_implemented()
template<typename CoeffType >
const std::vector<std::vector<CoeffType> > Antioch::StockmayerPotential< CoeffType >::omega_2_2 ( ) const
inline

Definition at line 72 of file stockmayer_potential.h.

References Antioch::StockmayerPotential< CoeffType >::_omega_2_2.

72 {return _omega_2_2;}
std::vector< std::vector< CoeffType > > _omega_2_2
template<typename CoeffType >
template<typename Scalar >
const Scalar Antioch::StockmayerPotential< CoeffType >::omega_2_2 ( const Scalar &  T_red,
const Scalar &  dipole_red 
) const
inlineprivate

Definition at line 86 of file stockmayer_potential.h.

References antioch_not_implemented.

#define antioch_not_implemented()
template<typename CoeffType >
const std::vector<CoeffType> Antioch::StockmayerPotential< CoeffType >::temperature ( ) const
inline

Definition at line 65 of file stockmayer_potential.h.

References Antioch::StockmayerPotential< CoeffType >::_T.

65 {return _T;}
std::vector< CoeffType > _T

Member Data Documentation

template<typename CoeffType >
std::vector<CoeffType> Antioch::StockmayerPotential< CoeffType >::_delta
private
template<typename CoeffType >
const unsigned int Antioch::StockmayerPotential< CoeffType >::_delta_size
private

Definition at line 92 of file stockmayer_potential.h.

template<typename CoeffType >
std::vector<CoeffType> Antioch::StockmayerPotential< CoeffType >::_logT
private
template<typename CoeffType >
const CoeffType Antioch::StockmayerPotential< CoeffType >::_max_reduced_T
private
template<typename CoeffType >
std::vector<std::vector<CoeffType> > Antioch::StockmayerPotential< CoeffType >::_omega_1_1
private
template<typename CoeffType >
std::vector<std::vector<CoeffType> > Antioch::StockmayerPotential< CoeffType >::_omega_2_2
private
template<typename CoeffType >
std::vector<CoeffType> Antioch::StockmayerPotential< CoeffType >::_T
private
template<typename CoeffType >
unsigned int Antioch::StockmayerPotential< CoeffType >::_T_size
private

Definition at line 91 of file stockmayer_potential.h.


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

Generated on Thu Jul 7 2016 11:09:50 for antioch-0.4.0 by  doxygen 1.8.8