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CTwoCenterl Class Reference

Class for calculating parameter. More...

#include "TwoCenterl.h"

Collaboration diagram for CTwoCenterl:
Collaboration graph

Public Member Functions

 CTwoCenterl ()
 
 ~CTwoCenterl ()
 
void BuildTwoCenterlParam (GEO_PARAMETER &parameter, CGeometricAtom::ATOM_TYPE type)
 Calculating parameter. More...
 

Detailed Description

Class for calculating parameter.

Date
03/Oct/2014

Definition at line 15 of file TwoCenterl.h.

Constructor & Destructor Documentation

CTwoCenterl::CTwoCenterl ( )

Definition at line 10 of file TwoCenterl.cpp.

11 {
12 }
CTwoCenterl::~CTwoCenterl ( )

Definition at line 15 of file TwoCenterl.cpp.

16 {
17 }

Member Function Documentation

void CTwoCenterl::BuildTwoCenterlParam ( GEO_PARAMETER parameter,
CGeometricAtom::ATOM_TYPE  type 
)

Calculating parameter.

Parameters
[out]paramterGeometric parameters
typeAtom type

Definition at line 23 of file TwoCenterl.cpp.

References CGeometricAtom::A, CGeometricAtom::C, GEO_PARAMETER::fL, GEO_PARAMETER::fM, GEO_PARAMETER::fN, GEO_PARAMETER::fVd1ad1c, GEO_PARAMETER::fVd1ad2c, GEO_PARAMETER::fVd1ad3c, GEO_PARAMETER::fVd1ad4c, GEO_PARAMETER::fVd1ad5c, GEO_PARAMETER::fVd1apxc, GEO_PARAMETER::fVd1apyc, GEO_PARAMETER::fVd1apzc, GEO_PARAMETER::fVd1asc, GEO_PARAMETER::fVd1astc, GEO_PARAMETER::fVd1cd1a, GEO_PARAMETER::fVd1cd2a, GEO_PARAMETER::fVd1cd3a, GEO_PARAMETER::fVd1cd4a, GEO_PARAMETER::fVd1cd5a, GEO_PARAMETER::fVd1cpxa, GEO_PARAMETER::fVd1cpya, GEO_PARAMETER::fVd1cpza, GEO_PARAMETER::fVd1csa, GEO_PARAMETER::fVd1csta, GEO_PARAMETER::fVd2ad1c, GEO_PARAMETER::fVd2ad2c, GEO_PARAMETER::fVd2ad3c, GEO_PARAMETER::fVd2ad4c, GEO_PARAMETER::fVd2ad5c, GEO_PARAMETER::fVd2apxc, GEO_PARAMETER::fVd2apyc, GEO_PARAMETER::fVd2apzc, GEO_PARAMETER::fVd2asc, GEO_PARAMETER::fVd2astc, GEO_PARAMETER::fVd2cd1a, GEO_PARAMETER::fVd2cd2a, GEO_PARAMETER::fVd2cd3a, GEO_PARAMETER::fVd2cd4a, GEO_PARAMETER::fVd2cd5a, GEO_PARAMETER::fVd2cpxa, GEO_PARAMETER::fVd2cpya, GEO_PARAMETER::fVd2cpza, GEO_PARAMETER::fVd2csa, GEO_PARAMETER::fVd2csta, GEO_PARAMETER::fVd3ad1c, GEO_PARAMETER::fVd3ad2c, GEO_PARAMETER::fVd3ad3c, GEO_PARAMETER::fVd3ad4c, GEO_PARAMETER::fVd3ad5c, GEO_PARAMETER::fVd3apxc, GEO_PARAMETER::fVd3apyc, GEO_PARAMETER::fVd3apzc, GEO_PARAMETER::fVd3asc, GEO_PARAMETER::fVd3astc, GEO_PARAMETER::fVd3cd1a, GEO_PARAMETER::fVd3cd2a, GEO_PARAMETER::fVd3cd3a, GEO_PARAMETER::fVd3cd4a, GEO_PARAMETER::fVd3cd5a, GEO_PARAMETER::fVd3cpxa, GEO_PARAMETER::fVd3cpya, GEO_PARAMETER::fVd3cpza, GEO_PARAMETER::fVd3csa, GEO_PARAMETER::fVd3csta, GEO_PARAMETER::fVd4ad1c, GEO_PARAMETER::fVd4ad2c, GEO_PARAMETER::fVd4ad3c, GEO_PARAMETER::fVd4ad4c, GEO_PARAMETER::fVd4ad5c, GEO_PARAMETER::fVd4apxc, GEO_PARAMETER::fVd4apyc, GEO_PARAMETER::fVd4apzc, GEO_PARAMETER::fVd4asc, GEO_PARAMETER::fVd4astc, GEO_PARAMETER::fVd4cd1a, GEO_PARAMETER::fVd4cd2a, GEO_PARAMETER::fVd4cd3a, GEO_PARAMETER::fVd4cd4a, GEO_PARAMETER::fVd4cd5a, GEO_PARAMETER::fVd4cpxa, GEO_PARAMETER::fVd4cpya, GEO_PARAMETER::fVd4cpza, GEO_PARAMETER::fVd4csa, GEO_PARAMETER::fVd4csta, GEO_PARAMETER::fVd5ad1c, GEO_PARAMETER::fVd5ad2c, GEO_PARAMETER::fVd5ad3c, GEO_PARAMETER::fVd5ad4c, GEO_PARAMETER::fVd5ad5c, GEO_PARAMETER::fVd5apxc, GEO_PARAMETER::fVd5apyc, GEO_PARAMETER::fVd5apzc, GEO_PARAMETER::fVd5asc, GEO_PARAMETER::fVd5astc, GEO_PARAMETER::fVd5cd1a, GEO_PARAMETER::fVd5cd2a, GEO_PARAMETER::fVd5cd3a, GEO_PARAMETER::fVd5cd4a, GEO_PARAMETER::fVd5cd5a, GEO_PARAMETER::fVd5cpxa, GEO_PARAMETER::fVd5cpya, GEO_PARAMETER::fVd5cpza, GEO_PARAMETER::fVd5csa, GEO_PARAMETER::fVd5csta, GEO_PARAMETER::fVddda, GEO_PARAMETER::fVdddc, GEO_PARAMETER::fVddpa, GEO_PARAMETER::fVddpc, GEO_PARAMETER::fVddsa, GEO_PARAMETER::fVddsc, GEO_PARAMETER::fVpdpa, GEO_PARAMETER::fVpdpc, GEO_PARAMETER::fVpdsa, GEO_PARAMETER::fVpdsc, GEO_PARAMETER::fVpppa, GEO_PARAMETER::fVpppc, GEO_PARAMETER::fVppsa, GEO_PARAMETER::fVppsc, GEO_PARAMETER::fVpxad1c, GEO_PARAMETER::fVpxad2c, GEO_PARAMETER::fVpxad3c, GEO_PARAMETER::fVpxad4c, GEO_PARAMETER::fVpxad5c, GEO_PARAMETER::fVpxapxc, GEO_PARAMETER::fVpxapyc, GEO_PARAMETER::fVpxapzc, GEO_PARAMETER::fVpxasc, GEO_PARAMETER::fVpxastc, GEO_PARAMETER::fVpxcd1a, GEO_PARAMETER::fVpxcd2a, GEO_PARAMETER::fVpxcd3a, GEO_PARAMETER::fVpxcd4a, GEO_PARAMETER::fVpxcd5a, GEO_PARAMETER::fVpxcpxa, GEO_PARAMETER::fVpxcpya, GEO_PARAMETER::fVpxcpza, GEO_PARAMETER::fVpxcsa, GEO_PARAMETER::fVpxcsta, GEO_PARAMETER::fVpyad1c, GEO_PARAMETER::fVpyad2c, GEO_PARAMETER::fVpyad3c, GEO_PARAMETER::fVpyad4c, GEO_PARAMETER::fVpyad5c, GEO_PARAMETER::fVpyapxc, GEO_PARAMETER::fVpyapyc, GEO_PARAMETER::fVpyapzc, GEO_PARAMETER::fVpyasc, GEO_PARAMETER::fVpyastc, GEO_PARAMETER::fVpycd1a, GEO_PARAMETER::fVpycd2a, GEO_PARAMETER::fVpycd3a, GEO_PARAMETER::fVpycd4a, GEO_PARAMETER::fVpycd5a, GEO_PARAMETER::fVpycpxa, GEO_PARAMETER::fVpycpya, GEO_PARAMETER::fVpycpza, GEO_PARAMETER::fVpycsa, GEO_PARAMETER::fVpycsta, GEO_PARAMETER::fVpzad1c, GEO_PARAMETER::fVpzad2c, GEO_PARAMETER::fVpzad3c, GEO_PARAMETER::fVpzad4c, GEO_PARAMETER::fVpzad5c, GEO_PARAMETER::fVpzapxc, GEO_PARAMETER::fVpzapyc, GEO_PARAMETER::fVpzapzc, GEO_PARAMETER::fVpzasc, GEO_PARAMETER::fVpzastc, GEO_PARAMETER::fVpzcd1a, GEO_PARAMETER::fVpzcd2a, GEO_PARAMETER::fVpzcd3a, GEO_PARAMETER::fVpzcd4a, GEO_PARAMETER::fVpzcd5a, GEO_PARAMETER::fVpzcpxa, GEO_PARAMETER::fVpzcpya, GEO_PARAMETER::fVpzcpza, GEO_PARAMETER::fVpzcsa, GEO_PARAMETER::fVpzcsta, GEO_PARAMETER::fVsad1c, GEO_PARAMETER::fVsad2c, GEO_PARAMETER::fVsad3c, GEO_PARAMETER::fVsad4c, GEO_PARAMETER::fVsad5c, GEO_PARAMETER::fVsapxc, GEO_PARAMETER::fVsapyc, GEO_PARAMETER::fVsapzc, GEO_PARAMETER::fVsasc, GEO_PARAMETER::fVsastc, GEO_PARAMETER::fVscd1a, GEO_PARAMETER::fVscd2a, GEO_PARAMETER::fVscd3a, GEO_PARAMETER::fVscd4a, GEO_PARAMETER::fVscd5a, GEO_PARAMETER::fVscpxa, GEO_PARAMETER::fVscpya, GEO_PARAMETER::fVscpza, GEO_PARAMETER::fVscsa, GEO_PARAMETER::fVscsta, GEO_PARAMETER::fVsdsa, GEO_PARAMETER::fVsdsc, GEO_PARAMETER::fVspsa, GEO_PARAMETER::fVspsc, GEO_PARAMETER::fVsssa, GEO_PARAMETER::fVsssc, GEO_PARAMETER::fVsstarsa, GEO_PARAMETER::fVsstarsc, GEO_PARAMETER::fVstad1c, GEO_PARAMETER::fVstad2c, GEO_PARAMETER::fVstad3c, GEO_PARAMETER::fVstad4c, GEO_PARAMETER::fVstad5c, GEO_PARAMETER::fVstapxc, GEO_PARAMETER::fVstapyc, GEO_PARAMETER::fVstapzc, GEO_PARAMETER::fVstardsa, GEO_PARAMETER::fVstardsc, GEO_PARAMETER::fVstarpsa, GEO_PARAMETER::fVstarpsc, GEO_PARAMETER::fVstarstarsa, GEO_PARAMETER::fVstarstarsc, GEO_PARAMETER::fVstasc, GEO_PARAMETER::fVstastc, GEO_PARAMETER::fVstcd1a, GEO_PARAMETER::fVstcd2a, GEO_PARAMETER::fVstcd3a, GEO_PARAMETER::fVstcd4a, GEO_PARAMETER::fVstcd5a, GEO_PARAMETER::fVstcpxa, GEO_PARAMETER::fVstcpya, GEO_PARAMETER::fVstcpza, GEO_PARAMETER::fVstcsa, and GEO_PARAMETER::fVstcsta.

Referenced by CHamiltonianBuilder::BuildOffsiteMatrixFor10Band().

24 {
25  double fL2 = parameter.fL * parameter.fL;
26  double fM2 = parameter.fM * parameter.fM;
27  double fN2 = parameter.fN * parameter.fN;
28  double fLMN = parameter.fL * parameter.fM * parameter.fN;
29  double fLM = parameter.fL * parameter.fM;
30  double fLN = parameter.fL * parameter.fN;
31  double fMN = parameter.fM * parameter.fN;
32 
33  switch (type)
34  {
35  case CGeometricAtom::A:
36  //%Coupling with <sa|
37  parameter.fVsasc = parameter.fVsssa;
38  parameter.fVsapxc = parameter.fL * parameter.fVspsa;
39  parameter.fVsapyc = parameter.fM * parameter.fVspsa;
40  parameter.fVsapzc = parameter.fN * parameter.fVspsa;
41  parameter.fVsastc = parameter.fVsstarsa;
42  parameter.fVsad1c = sqrt(3.) * fLM * parameter.fVsdsa;
43  parameter.fVsad2c = sqrt(3.) * fMN * parameter.fVsdsa;
44  parameter.fVsad3c = sqrt(3.) * fLN * parameter.fVsdsa;
45  parameter.fVsad4c = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVsdsa;
46  parameter.fVsad5c = (fN2 - (fL2 + fM2) / 2) * parameter.fVsdsa;
47 
48  //%Coupling with <pxa |
49  parameter.fVpxasc = -parameter.fL * parameter.fVspsc;
50  parameter.fVpxapxc = fL2 * parameter.fVppsa + (1 - fL2) * parameter.fVpppa;
51  parameter.fVpxapyc = fLM * (parameter.fVppsa - parameter.fVpppa);
52  parameter.fVpxapzc = fLN * (parameter.fVppsa - parameter.fVpppa);
53  parameter.fVpxastc = -parameter.fL * parameter.fVstarpsc;
54  parameter.fVpxad1c = sqrt(3.) * fL2 * parameter.fM * parameter.fVpdsa + parameter.fM * (1 - 2 * fL2) * parameter.fVpdpa;
55  parameter.fVpxad2c = sqrt(3.) * fLMN * parameter.fVpdsa - 2 * fLMN * parameter.fVpdpa;
56  parameter.fVpxad3c = sqrt(3.) * fL2 * parameter.fN * parameter.fVpdsa + parameter.fN * (1 - 2 * fL2) * parameter.fVpdpa;
57  parameter.fVpxad4c = sqrt(3.) / 2 * parameter.fL * (fL2 - fM2) * parameter.fVpdsa + parameter.fL * (1 - fL2 + fM2) * parameter.fVpdpa;
58  parameter.fVpxad5c = parameter.fL * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsa - sqrt(3.) * parameter.fL * fN2 * parameter.fVpdpa;
59 
60  //%Coupling with <pya |
61  parameter.fVpyasc = -parameter.fM * parameter.fVspsc;
62  parameter.fVpyapxc = fLM * (parameter.fVppsa - parameter.fVpppa);
63  parameter.fVpyapyc = fM2 * parameter.fVppsa + (1 - fM2) * parameter.fVpppa;
64  parameter.fVpyapzc = fMN * (parameter.fVppsa - parameter.fVpppa);
65  parameter.fVpyastc = -parameter.fM * parameter.fVstarpsc;
66  parameter.fVpyad1c = sqrt(3.) * fM2 * parameter.fL * parameter.fVpdsa + parameter.fL * (1 - 2 * fM2) * parameter.fVpdpa;
67  parameter.fVpyad2c = sqrt(3.) * fM2 * parameter.fN * parameter.fVpdsa + parameter.fN * (1 - 2 * fM2) * parameter.fVpdpa;
68  parameter.fVpyad3c = sqrt(3.) * fLMN * parameter.fVpdsa - 2 * fLMN * parameter.fVpdpa;
69  parameter.fVpyad4c = sqrt(3.) / 2 * parameter.fM * (fL2 - fM2) * parameter.fVpdsa - parameter.fM * (1 - fM2 + fL2) * parameter.fVpdpa;
70  parameter.fVpyad5c = parameter.fM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsa - sqrt(3.) * parameter.fM * fN2 * parameter.fVpdpa;
71 
72  //%Coupling with <pza |
73  parameter.fVpzasc = -parameter.fN * parameter.fVspsc;
74  parameter.fVpzapxc = fLN * (parameter.fVppsa - parameter.fVpppa);
75  parameter.fVpzapyc = parameter.fN * parameter.fM * (parameter.fVppsa - parameter.fVpppa);
76  parameter.fVpzapzc = fN2 * parameter.fVppsa + (1 - fN2) * parameter.fVpppa;
77  parameter.fVpzastc = -parameter.fN * parameter.fVstarpsc;
78  parameter.fVpzad1c = sqrt(3.) * fLMN * parameter.fVpdsa - 2 * fLMN * parameter.fVpdpa;
79  parameter.fVpzad2c = sqrt(3.) * fN2 * parameter.fM * parameter.fVpdsa + parameter.fM * (1 - 2 * fN2) * parameter.fVpdpa;
80  parameter.fVpzad3c = sqrt(3.) * fN2 * parameter.fL * parameter.fVpdsa + parameter.fL * (1 - 2 * fN2) * parameter.fVpdpa;
81  parameter.fVpzad4c = sqrt(3.) / 2 * parameter.fN * (fL2 - fM2) * parameter.fVpdsa - parameter.fN * (fL2 - fM2) * parameter.fVpdpa;
82  parameter.fVpzad5c = parameter.fN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsa + sqrt(3.) * parameter.fN * (fL2 + fM2) * parameter.fVpdpa;
83 
84  //%Coupling with <sta |
85  parameter.fVstasc = parameter.fVsstarsc;
86  parameter.fVstapxc = parameter.fL * parameter.fVstarpsa;
87  parameter.fVstapyc = parameter.fM * parameter.fVstarpsa;
88  parameter.fVstapzc = parameter.fN * parameter.fVstarpsa;
89  parameter.fVstastc = parameter.fVstarstarsa;
90  parameter.fVstad1c = sqrt(3.) * fLM * parameter.fVstardsa;
91  parameter.fVstad2c = sqrt(3.) * fMN * parameter.fVstardsa;
92  parameter.fVstad3c = sqrt(3.) * fLN * parameter.fVstardsa;
93  parameter.fVstad4c = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVstardsa;
94  parameter.fVstad5c = (fN2 - (fL2 + fM2) / 2) * parameter.fVstardsa;
95 
96  //%Coupling with <d1a |
97  parameter.fVd1asc = sqrt(3.) * fLM * parameter.fVsdsc;
98  parameter.fVd1apxc = -sqrt(3.) * fL2 * parameter.fM * parameter.fVpdsc - parameter.fM * (1 - 2 * fL2) * parameter.fVpdpc;
99  parameter.fVd1apyc = -sqrt(3.) * fM2 * parameter.fL * parameter.fVpdsc - parameter.fL * (1 - 2 * fM2) * parameter.fVpdpc;
100  parameter.fVd1apzc = -sqrt(3.) * fLMN * parameter.fVpdsc + 2 * fLMN * parameter.fVpdpc;
101  parameter.fVd1astc = sqrt(3.) * fLM * parameter.fVstardsc;
102  parameter.fVd1ad1c = 3 * fL2 * fM2 * parameter.fVddsa + (fL2 + fM2 - 4 * fL2 * fM2) * parameter.fVddpa + (fN2 + fL2 * fM2) * parameter.fVddda;
103  parameter.fVd1ad2c = 3 * parameter.fL * fM2 * parameter.fN * parameter.fVddsa + fLN * (1 - 4 * fM2) * parameter.fVddpa + fLN * (fM2 - 1) * parameter.fVddda;
104  parameter.fVd1ad3c = 3 * fL2 * fMN * parameter.fVddsa + fMN * (1 - 4 * fL2) * parameter.fVddpa + fMN * (fL2 - 1) * parameter.fVddda;
105  parameter.fVd1ad4c = (3. / 2) * parameter.fL*parameter.fM * (fL2 - fM2) * parameter.fVddsa + 2 * fLM * (fM2 - fL2) * parameter.fVddpa + (1. / 2) * fLM * (fL2 - fM2) * parameter.fVddda;
106  parameter.fVd1ad5c = sqrt(3.) * fLM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa - 2 * sqrt(3.) * fLM * fN2 * parameter.fVddpa + sqrt(3.) / 2 * fLM * (1 + fN2) * parameter.fVddda;
107 
108  //%Coupling with <d2a |
109  parameter.fVd2asc = sqrt(3.) * fMN * parameter.fVsdsc;
110  parameter.fVd2apxc = -sqrt(3.) * fLMN * parameter.fVpdsc + 2 * fLMN * parameter.fVpdpc;
111  parameter.fVd2apyc = -sqrt(3.) * fM2 * parameter.fN * parameter.fVpdsc - parameter.fN * (1 - 2 * fM2) * parameter.fVpdpc;
112  parameter.fVd2apzc = -sqrt(3.) * fN2 * parameter.fM * parameter.fVpdsc - parameter.fM * (1 - 2 * fN2) * parameter.fVpdpc;
113  parameter.fVd2astc = sqrt(3.) * fMN * parameter.fVstardsc;
114  parameter.fVd2ad1c = 3 * parameter.fL * fM2 * parameter.fN * parameter.fVddsa + fLN * (1 - 4 * fM2) * parameter.fVddpa + fLN * (fM2 - 1) * parameter.fVddda;
115  parameter.fVd2ad2c = 3 * fN2 * fM2 * parameter.fVddsa + (fN2 + fM2 - 4 * fN2 * fM2) * parameter.fVddpa + (fL2 + fN2 * fM2) * parameter.fVddda;
116  parameter.fVd2ad3c = 3 * fN2 * fLM * parameter.fVddsa + fLM * (1 - 4 * fN2) * parameter.fVddpa + fLM * (fN2 - 1) * parameter.fVddda;
117  parameter.fVd2ad4c = (3. / 2) * fMN * (fL2 - fM2) * parameter.fVddsa - fMN * (1 + 2 * (fL2 - fM2)) * parameter.fVddpa + fMN * (1 + (1. / 2) * (parameter.fL*parameter.fL - fM2)) * parameter.fVddda;
118  parameter.fVd2ad5c = sqrt(3.) * fMN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fMN * (fL2 + fM2 - fN2) * parameter.fVddpa - sqrt(3.) / 2 * fMN * (fL2 + fM2) * parameter.fVddda;
119 
120  //%Coupling with <d3a |
121  parameter.fVd3asc = sqrt(3.) * fLN * parameter.fVsdsc;
122  parameter.fVd3apxc = -sqrt(3.) * fL2 * parameter.fN * parameter.fVpdsc - parameter.fN * (1 - 2 * fL2) * parameter.fVpdpc;
123  parameter.fVd3apyc = -sqrt(3.) * fLMN * parameter.fVpdsc + 2 * fLMN * parameter.fVpdpc;
124  parameter.fVd3apzc = -sqrt(3.) * fN2 * parameter.fL * parameter.fVpdsc - parameter.fL * (1 - 2 * fN2) * parameter.fVpdpc;
125  parameter.fVd3astc = sqrt(3.) * fLN * parameter.fVstardsc;
126  parameter.fVd3ad1c = 3 * fL2 * fMN * parameter.fVddsa + fMN *(1 - 4 * fL2) * parameter.fVddpa + fMN * (fL2 - 1) * parameter.fVddda;
127  parameter.fVd3ad2c = 3 * fN2 * fLM * parameter.fVddsa + fLM * (1 - 4 * fN2) * parameter.fVddpa + fLM * (fN2 - 1) * parameter.fVddda;
128  parameter.fVd3ad3c = 3 * fN2 * fL2 * parameter.fVddsa + (fN2 + fL2 - 4 * fN2 * fL2) * parameter.fVddpa + (fM2 + fN2 * fL2) * parameter.fVddda;
129  parameter.fVd3ad4c = (3. / 2) * fLN * (fL2 - fM2) * parameter.fVddsa + fLN * (1 - 2 * (fL2 - fM2)) * parameter.fVddpa - fLN * (1 - (1. / 2) * (fL2 - fM2)) * parameter.fVddda;
130  parameter.fVd3ad5c = sqrt(3.) * fLN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fLN * (fL2 + fM2 - fN2) * parameter.fVddpa - sqrt(3.) / 2 * fLN * (fL2 + fM2) * parameter.fVddda;
131 
132  //%Coupling with <d4a |
133  parameter.fVd4asc = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVsdsc;
134  parameter.fVd4apxc = -sqrt(3.) / 2 * parameter.fL * (fL2 - fM2) * parameter.fVpdsc - parameter.fL * (1 - fL2 + fM2) * parameter.fVpdpc;
135  parameter.fVd4apyc = -sqrt(3.) / 2 * parameter.fM * (fL2 - fM2) * parameter.fVpdsc + parameter.fM * (1 - fM2 + fL2) * parameter.fVpdpc;
136  parameter.fVd4apzc = -sqrt(3.) / 2 * parameter.fN * (fL2 - fM2) * parameter.fVpdsc + parameter.fN * (fL2 - fM2) * parameter.fVpdpc;
137  parameter.fVd4astc = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVstardsc;
138  parameter.fVd4ad1c = (3. / 2) * fLM * (fL2 - fM2) * parameter.fVddsa + 2 * fLM * (fM2 - fL2) * parameter.fVddpa + (1. / 2) * fLM * (fL2 - fM2) * parameter.fVddda;
139  parameter.fVd4ad2c = (3. / 2) * fMN * (fL2 - fM2) * parameter.fVddsa - fMN * (1 + 2 * (fL2 - fM2)) * parameter.fVddpa + fMN * (1 + (1. / 2) * (fL2 - fM2)) * parameter.fVddda;
140  parameter.fVd4ad3c = (3. / 2) * fLN * (fL2 - fM2) * parameter.fVddsa + fLN * (1 - 2 * (fL2 - fM2)) * parameter.fVddpa - fLN * (1 - (1. / 2) * (fL2 - fM2)) * parameter.fVddda;
141  parameter.fVd4ad4c = (3. / 4) * (fL2 - fM2) * (fL2 - fM2) * parameter.fVddsa + (fL2 + fM2 - (fL2 - fM2) * (fL2 - fM2)) * parameter.fVddpa + (fN2 + (1. / 4) * (fL2 - fM2) * (fL2 - fM2)) * parameter.fVddda;
142  parameter.fVd4ad5c = sqrt(3.) / 2 * (fL2 - fM2) * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fN2 * (fM2 - fL2) * parameter.fVddpa + sqrt(3.) / 4 * (1 + fN2) * (fL2 - fM2) * parameter.fVddda;
143 
144  //%Coupling with <d5a |
145  parameter.fVd5asc = (fN2 - (fL2 + fM2) / 2) * parameter.fVsdsc;
146  parameter.fVd5apxc = -parameter.fL * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsc + sqrt(3.) * parameter.fL * fN2 * parameter.fVpdpc;
147  parameter.fVd5apyc = -parameter.fM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsc + sqrt(3.) * parameter.fM * fN2 * parameter.fVpdpc;
148  parameter.fVd5apzc = -parameter.fN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsc - sqrt(3.) * parameter.fN * (fL2 + fM2) * parameter.fVpdpc;
149  parameter.fVd5astc = (fN2 - (fL2 + fM2) / 2) * parameter.fVstardsc;
150  parameter.fVd5ad1c = sqrt(3.) *fLM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa - 2 * sqrt(3.) * fLM * fN2 * parameter.fVddpa + sqrt(3.) / 2 * fLM * (1 + fN2) * parameter.fVddda;
151  parameter.fVd5ad2c = sqrt(3.) * fMN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fMN * (fL2 + fM2 - fN2) * parameter.fVddpa - sqrt(3.) / 2 * fMN * (fL2 + fM2) * parameter.fVddda;
152  parameter.fVd5ad3c = sqrt(3.) * fLN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fLN * (fL2 + fM2 - fN2) * parameter.fVddpa - sqrt(3.) / 2 * fLN * (fL2 + fM2) * parameter.fVddda;
153  parameter.fVd5ad4c = sqrt(3.) / 2 * (fL2 - fM2) * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fN2 * (fM2 - fL2) * parameter.fVddpa + sqrt(3.) / 4 * (1 + fN2) * (fL2 - fM2) * parameter.fVddda;
154  parameter.fVd5ad5c = (fN2 - (1. / 2) * (fL2 + fM2)) * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + 3 * fN2 * (fL2 + fM2) * parameter.fVddpa + (3. / 4) * (fL2 + fM2) * (fL2 + fM2) * parameter.fVddda;
155  break;
156  case CGeometricAtom::C:
157  //%Coupling with <sc |
158  parameter.fVscsa = parameter.fVsssc;
159  parameter.fVscpxa = parameter.fL * parameter.fVspsc;
160  parameter.fVscpya = parameter.fM * parameter.fVspsc;
161  parameter.fVscpza = parameter.fN * parameter.fVspsc;
162  parameter.fVscsta = parameter.fVsstarsc;
163  parameter.fVscd1a = sqrt(3.) * fLM * parameter.fVsdsc;
164  parameter.fVscd2a = sqrt(3.) * fMN * parameter.fVsdsc;
165  parameter.fVscd3a = sqrt(3.) * fLN * parameter.fVsdsc;
166  parameter.fVscd4a = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVsdsc;
167  parameter.fVscd5a = (fN2 - (fL2 + fM2) / 2) * parameter.fVsdsc;
168 
169  //%Coupling with <pxc |
170  parameter.fVpxcsa = -parameter.fL * parameter.fVspsa;
171  parameter.fVpxcpxa = fL2 * parameter.fVppsc + (1 - fL2) * parameter.fVpppc;
172  parameter.fVpxcpya = fLM * (parameter.fVppsc - parameter.fVpppc);
173  parameter.fVpxcpza = fLN * (parameter.fVppsc - parameter.fVpppc);
174  parameter.fVpxcsta = -parameter.fL * parameter.fVstarpsa;
175  parameter.fVpxcd1a = sqrt(3.) * fL2 * parameter.fM * parameter.fVpdsc + parameter.fM * (1 - 2 * fL2) * parameter.fVpdpc;
176  parameter.fVpxcd2a = sqrt(3.) * fLMN * parameter.fVpdsc - 2 * fLMN * parameter.fVpdpc;
177  parameter.fVpxcd3a = sqrt(3.) * fL2 * parameter.fN * parameter.fVpdsc + parameter.fN * (1 - 2 * fL2) * parameter.fVpdpc;
178  parameter.fVpxcd4a = sqrt(3.) / 2 * parameter.fL * (fL2 - fM2) * parameter.fVpdsc + parameter.fL * (1 - fL2 + fM2) * parameter.fVpdpc;
179  parameter.fVpxcd5a = parameter.fL * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsc - sqrt(3.) * parameter.fL * fN2 * parameter.fVpdpc;
180 
181  //%Coupling with <pyc |
182  parameter.fVpycsa = -parameter.fM * parameter.fVspsa;
183  parameter.fVpycpxa = fLM * (parameter.fVppsc - parameter.fVpppc);
184  parameter.fVpycpya = fM2 * parameter.fVppsc + (1 - fM2) * parameter.fVpppc;
185  parameter.fVpycpza = fMN * (parameter.fVppsc - parameter.fVpppc);
186  parameter.fVpycsta = -parameter.fM * parameter.fVstarpsa;
187  parameter.fVpycd1a = sqrt(3.) * fM2 * parameter.fL * parameter.fVpdsc + parameter.fL * (1 - 2 * fM2) * parameter.fVpdpc;
188  parameter.fVpycd2a = sqrt(3.) * fM2 * parameter.fN * parameter.fVpdsc + parameter.fN * (1 - 2 * fM2) * parameter.fVpdpc;
189  parameter.fVpycd3a = sqrt(3.) * fLMN * parameter.fVpdsc - 2 * fLMN * parameter.fVpdpc;
190  parameter.fVpycd4a = sqrt(3.) / 2 * parameter.fM * (fL2 - fM2) * parameter.fVpdsc - parameter.fM * (1 - fM2 + fL2) * parameter.fVpdpc;
191  parameter.fVpycd5a = parameter.fM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsc - sqrt(3.) * parameter.fM * fN2 * parameter.fVpdpc;
192 
193  //%Coupling with <pzc |
194  parameter.fVpzcsa = -parameter.fN * parameter.fVspsa;
195  parameter.fVpzcpxa = fLN * (parameter.fVppsc - parameter.fVpppc);
196  parameter.fVpzcpya = parameter.fN * parameter.fM * (parameter.fVppsc - parameter.fVpppc);
197  parameter.fVpzcpza = fN2 * parameter.fVppsc + (1 - fN2) * parameter.fVpppc;
198  parameter.fVpzcsta = -parameter.fN * parameter.fVstarpsa;
199  parameter.fVpzcd1a = sqrt(3.) * fLMN * parameter.fVpdsc - 2 * fLMN * parameter.fVpdpc;
200  parameter.fVpzcd2a = sqrt(3.) * fN2 * parameter.fM * parameter.fVpdsc + parameter.fM * (1 - 2 * fN2) * parameter.fVpdpc;
201  parameter.fVpzcd3a = sqrt(3.) * fN2 * parameter.fL * parameter.fVpdsc + parameter.fL * (1 - 2 * fN2) * parameter.fVpdpc;
202  parameter.fVpzcd4a = sqrt(3.) / 2 * parameter.fN * (fL2 - fM2) * parameter.fVpdsc - parameter.fN * (fL2 - fM2) * parameter.fVpdpc;
203  parameter.fVpzcd5a = parameter.fN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsc + sqrt(3.) * parameter.fN * (fL2 + fM2) * parameter.fVpdpc;
204 
205  //%Coupling with <stc |
206  parameter.fVstcsa = parameter.fVsstarsa;
207  parameter.fVstcpxa = parameter.fL * parameter.fVstarpsc;
208  parameter.fVstcpya = parameter.fM * parameter.fVstarpsc;
209  parameter.fVstcpza = parameter.fN * parameter.fVstarpsc;
210  parameter.fVstcsta = parameter.fVstarstarsc;
211  parameter.fVstcd1a = sqrt(3.) * fLM * parameter.fVstardsc;
212  parameter.fVstcd2a = sqrt(3.) * fMN * parameter.fVstardsc;
213  parameter.fVstcd3a = sqrt(3.) * fLN * parameter.fVstardsc;
214  parameter.fVstcd4a = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVstardsc;
215  parameter.fVstcd5a = (fN2 - (fL2 + fM2) / 2) * parameter.fVstardsc;
216 
217  //%Coupling with <d1c |
218  parameter.fVd1csa = sqrt(3.) * fLM * parameter.fVsdsa;
219  parameter.fVd1cpxa = -sqrt(3.) * fL2 * parameter.fM * parameter.fVpdsa - parameter.fM * (1 - 2 * fL2) * parameter.fVpdpa;
220  parameter.fVd1cpya = -sqrt(3.) * fM2 * parameter.fL * parameter.fVpdsa - parameter.fL * (1 - 2 * fM2) * parameter.fVpdpa;
221  parameter.fVd1cpza = -sqrt(3.) * fLMN * parameter.fVpdsa + 2 * fLMN * parameter.fVpdpa;
222  parameter.fVd1csta = sqrt(3.) * fLM * parameter.fVstardsa;
223  parameter.fVd1cd1a = 3 * fL2 * fM2 * parameter.fVddsc + (fL2 + fM2 - 4 * fL2 * fM2) * parameter.fVddpc + (fN2 + fL2 * fM2) * parameter.fVdddc;
224  parameter.fVd1cd2a = 3 * parameter.fL * fM2 * parameter.fN * parameter.fVddsc + fLN * (1 - 4 * fM2) * parameter.fVddpc + fLN * (fM2 - 1) * parameter.fVdddc;
225  parameter.fVd1cd3a = 3 * fL2 * fMN * parameter.fVddsc + fMN * (1 - 4 * fL2) * parameter.fVddpc + fMN * (fL2 - 1) * parameter.fVdddc;
226  parameter.fVd1cd4a = (3. / 2) * parameter.fL*parameter.fM * (fL2 - fM2) * parameter.fVddsc + 2 * fLM * (fM2 - fL2) * parameter.fVddpc + (1. / 2) * fLM * (fL2 - fM2) * parameter.fVdddc;
227  parameter.fVd1cd5a = sqrt(3.) * fLM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsc - 2 * sqrt(3.) * fLM * fN2 * parameter.fVddpc + sqrt(3.) / 2 * fLM * (1 + fN2) * parameter.fVdddc;
228 
229  //%Coupling with <d2c |
230  parameter.fVd2csa = sqrt(3.) * fMN * parameter.fVsdsa;
231  parameter.fVd2cpxa = -sqrt(3.) * fLMN * parameter.fVpdsa + 2 * fLMN * parameter.fVpdpa;
232  parameter.fVd2cpya = -sqrt(3.) * fM2 * parameter.fN * parameter.fVpdsa - parameter.fN * (1 - 2 * fM2) * parameter.fVpdpa;
233  parameter.fVd2cpza = -sqrt(3.) * fN2 * parameter.fM * parameter.fVpdsa - parameter.fM * (1 - 2 * fN2) * parameter.fVpdpa;
234  parameter.fVd2csta = sqrt(3.) * fMN * parameter.fVstardsa;
235  parameter.fVd2cd1a = 3 * parameter.fL * fM2 * parameter.fN * parameter.fVddsc + fLN * (1 - 4 * fM2) * parameter.fVddpc + fLN * (fM2 - 1) * parameter.fVdddc;
236  parameter.fVd2cd2a = 3 * fN2 * fM2 * parameter.fVddsc + (fN2 + fM2 - 4 * fN2 * fM2) * parameter.fVddpc + (fL2 + fN2 * fM2) * parameter.fVdddc;
237  parameter.fVd2cd3a = 3 * fN2 * fLM * parameter.fVddsc + fLM * (1 - 4 * fN2) * parameter.fVddpc + fLM * (fN2 - 1) * parameter.fVdddc;
238  parameter.fVd2cd4a = (3. / 2) * fMN * (fL2 - fM2) * parameter.fVddsc - fMN * (1 + 2 * (fL2 - fM2)) * parameter.fVddpc + fMN * (1 + (1. / 2) * (parameter.fL*parameter.fL - fM2)) * parameter.fVdddc;
239  parameter.fVd2cd5a = sqrt(3.) * fMN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsc + sqrt(3.) * fMN * (fL2 + fM2 - fN2) * parameter.fVddpc - sqrt(3.) / 2 * fMN * (fL2 + fM2) * parameter.fVdddc;
240 
241  //%Coupling with <d3c |
242  parameter.fVd3csa = sqrt(3.) * fLN * parameter.fVsdsa;
243  parameter.fVd3cpxa = -sqrt(3.) * fL2 * parameter.fN * parameter.fVpdsa - parameter.fN * (1 - 2 * fL2) * parameter.fVpdpa;
244  parameter.fVd3cpya = -sqrt(3.) * fLMN * parameter.fVpdsa + 2 * fLMN * parameter.fVpdpa;
245  parameter.fVd3cpza = -sqrt(3.) * fN2 * parameter.fL * parameter.fVpdsa - parameter.fL * (1 - 2 * fN2) * parameter.fVpdpa;
246  parameter.fVd3csta = sqrt(3.) * fLN * parameter.fVstardsa;
247  parameter.fVd3cd1a = 3 * fL2 * fMN * parameter.fVddsc + fMN *(1 - 4 * fL2) * parameter.fVddpc + fMN * (fL2 - 1) * parameter.fVdddc;
248  parameter.fVd3cd2a = 3 * fN2 * fLM * parameter.fVddsc + fLM * (1 - 4 * fN2) * parameter.fVddpc + fLM * (fN2 - 1) * parameter.fVdddc;
249  parameter.fVd3cd3a = 3 * fN2 * fL2 * parameter.fVddsc + (fN2 + fL2 - 4 * fN2 * fL2) * parameter.fVddpc + (fM2 + fN2 * fL2) * parameter.fVdddc;
250  parameter.fVd3cd4a = (3. / 2) * fLN * (fL2 - fM2) * parameter.fVddsc + fLN * (1 - 2 * (fL2 - fM2)) * parameter.fVddpc - fLN * (1 - (1. / 2) * (fL2 - fM2)) * parameter.fVdddc;
251  parameter.fVd3cd5a = sqrt(3.) * fLN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsc + sqrt(3.) * fLN * (fL2 + fM2 - fN2) * parameter.fVddpc - sqrt(3.) / 2 * fLN * (fL2 + fM2) * parameter.fVdddc;
252 
253  //%Coupling with <d4c |
254  parameter.fVd4csa = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVsdsa;
255  parameter.fVd4cpxa = -sqrt(3.) / 2 * parameter.fL * (fL2 - fM2) * parameter.fVpdsa - parameter.fL * (1 - fL2 + fM2) * parameter.fVpdpa;
256  parameter.fVd4cpya = -sqrt(3.) / 2 * parameter.fM * (fL2 - fM2) * parameter.fVpdsa + parameter.fM * (1 - fM2 + fL2) * parameter.fVpdpa;
257  parameter.fVd4cpza = -sqrt(3.) / 2 * parameter.fN * (fL2 - fM2) * parameter.fVpdsa + parameter.fN * (fL2 - fM2) * parameter.fVpdpa;
258  parameter.fVd4csta = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVstardsa;
259  parameter.fVd4cd1a = (3. / 2) * fLM * (fL2 - fM2) * parameter.fVddsc + 2 * fLM * (fM2 - fL2) * parameter.fVddpc + (1. / 2) * fLM * (fL2 - fM2) * parameter.fVdddc;
260  parameter.fVd4cd2a = (3. / 2) * fMN * (fL2 - fM2) * parameter.fVddsc - fMN * (1 + 2 * (fL2 - fM2)) * parameter.fVddpc + fMN * (1 + (1. / 2) * (fL2 - fM2)) * parameter.fVdddc;
261  parameter.fVd4cd3a = (3. / 2) * fLN * (fL2 - fM2) * parameter.fVddsc + fLN * (1 - 2 * (fL2 - fM2)) * parameter.fVddpc - fLN * (1 - (1. / 2) * (fL2 - fM2)) * parameter.fVdddc;
262  parameter.fVd4cd4a = (3. / 4) * (fL2 - fM2) * (fL2 - fM2) * parameter.fVddsc + (fL2 + fM2 - (fL2 - fM2) * (fL2 - fM2)) * parameter.fVddpc + (fN2 + (1. / 4) * (fL2 - fM2) * (fL2 - fM2)) * parameter.fVdddc;
263  parameter.fVd4cd5a = sqrt(3.) / 2 * (fL2 - fM2) * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsc + sqrt(3.) * fN2 * (fM2 - fL2) * parameter.fVddpc + sqrt(3.) / 4 * (1 + fN2) * (fL2 - fM2) * parameter.fVdddc;
264 
265  //%Coupling with <d5c |
266  parameter.fVd5csa = (fN2 - (fL2 + fM2) / 2) * parameter.fVsdsa;
267  parameter.fVd5cpxa = -parameter.fL * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsa + sqrt(3.) * parameter.fL * fN2 * parameter.fVpdpa;
268  parameter.fVd5cpya = -parameter.fM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsa + sqrt(3.) * parameter.fM * fN2 * parameter.fVpdpa;
269  parameter.fVd5cpza = -parameter.fN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsa - sqrt(3.) * parameter.fN * (fL2 + fM2) * parameter.fVpdpa;
270  parameter.fVd5csta = (fN2 - (fL2 + fM2) / 2) * parameter.fVstardsa;
271  parameter.fVd5cd1a = sqrt(3.) *fLM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsc - 2 * sqrt(3.) * fLM * fN2 * parameter.fVddpc + sqrt(3.) / 2 * fLM * (1 + fN2) * parameter.fVdddc;
272  parameter.fVd5cd2a = sqrt(3.) * fMN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsc + sqrt(3.) * fMN * (fL2 + fM2 - fN2) * parameter.fVddpc - sqrt(3.) / 2 * fMN * (fL2 + fM2) * parameter.fVdddc;
273  parameter.fVd5cd3a = sqrt(3.) * fLN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsc + sqrt(3.) * fLN * (fL2 + fM2 - fN2) * parameter.fVddpc - sqrt(3.) / 2 * fLN * (fL2 + fM2) * parameter.fVdddc;
274  parameter.fVd5cd4a = sqrt(3.) / 2 * (fL2 - fM2) * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsc + sqrt(3.) * fN2 * (fM2 - fL2) * parameter.fVddpc + sqrt(3.) / 4 * (1 + fN2) * (fL2 - fM2) * parameter.fVdddc;
275  parameter.fVd5cd5a = (fN2 - (1. / 2) * (fL2 + fM2)) * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsc + 3 * fN2 * (fL2 + fM2) * parameter.fVddpc + (3. / 4) * (fL2 + fM2) * (fL2 + fM2) * parameter.fVdddc;
276 
277  break;
278  }/*
279  //%Coupling with <sa|
280  parameter.fVsasc = parameter.fVsssa;
281  parameter.fVsapxc = parameter.fL * parameter.fVspsa;
282  parameter.fVsapyc = parameter.fM * parameter.fVspsa;
283  parameter.fVsapzc = parameter.fN * parameter.fVspsa;
284  parameter.fVsastc = parameter.fVsstarsa;
285  parameter.fVsad1c = sqrt(3.) * fLM * parameter.fVsdsa;
286  parameter.fVsad2c = sqrt(3.) * fMN * parameter.fVsdsa;
287  parameter.fVsad3c = sqrt(3.) * fLN * parameter.fVsdsa;
288  parameter.fVsad4c = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVsdsa;
289  parameter.fVsad5c = (fN2 - (fL2 + fM2) / 2) * parameter.fVsdsa;
290 
291  //%Coupling with <pxa |
292  parameter.fVpxasc = -parameter.fL * parameter.fVspsc;
293  parameter.fVpxapxc = fL2 * parameter.fVppsa + (1 - fL2) * parameter.fVpppa;
294  parameter.fVpxapyc = fLM * (parameter.fVppsa - parameter.fVpppa);
295  parameter.fVpxapzc = fLN * (parameter.fVppsa - parameter.fVpppa);
296  parameter.fVpxastc = -parameter.fL * parameter.fVstarpsc;
297  parameter.fVpxad1c = sqrt(3.) * fL2 * parameter.fM * parameter.fVpdsa + parameter.fM * (1 - 2 * fL2) * parameter.fVpdpa;
298  parameter.fVpxad2c = sqrt(3.) * fLMN * parameter.fVpdsa - 2 * fLMN * parameter.fVpdpa;
299  parameter.fVpxad3c = sqrt(3.) * fL2 * parameter.fN * parameter.fVpdsa + parameter.fN * (1 - 2 * fL2) * parameter.fVpdpa;
300  parameter.fVpxad4c = sqrt(3.) / 2 * parameter.fL * (fL2 - fM2) * parameter.fVpdsa + parameter.fL * (1 - fL2 + fM2) * parameter.fVpdpa;
301  parameter.fVpxad5c = parameter.fL * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsa - sqrt(3.) * parameter.fL * fN2 * parameter.fVpdpa;
302 
303  //%Coupling with <pya |
304  parameter.fVpyasc = -parameter.fM * parameter.fVspsc;
305  parameter.fVpyapxc = fLM * (parameter.fVppsa - parameter.fVpppa);
306  parameter.fVpyapyc = fM2 * parameter.fVppsa + (1 - fM2) * parameter.fVpppa;
307  parameter.fVpyapzc = fMN * (parameter.fVppsa - parameter.fVpppa);
308  parameter.fVpyastc = -parameter.fM * parameter.fVstarpsc;
309  parameter.fVpyad1c = sqrt(3.) * fM2 * parameter.fL * parameter.fVpdsa + parameter.fL * (1 - 2 * fM2) * parameter.fVpdpa;
310  parameter.fVpyad2c = sqrt(3.) * fM2 * parameter.fN * parameter.fVpdsa + parameter.fN * (1 - 2 * fM2) * parameter.fVpdpa;
311  parameter.fVpyad3c = sqrt(3.) * fLMN * parameter.fVpdsa - 2 * fLMN * parameter.fVpdpa;
312  parameter.fVpyad4c = sqrt(3.) / 2 * parameter.fM * (fL2 - fM2) * parameter.fVpdsa - parameter.fM * (1 - fM2 + fL2) * parameter.fVpdpa;
313  parameter.fVpyad5c = parameter.fM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsa - sqrt(3.) * parameter.fM * fN2 * parameter.fVpdpa;
314 
315  //%Coupling with <pza |
316  parameter.fVpzasc = -parameter.fN * parameter.fVspsc;
317  parameter.fVpzapxc = fLN * (parameter.fVppsa - parameter.fVpppa);
318  parameter.fVpzapyc = parameter.fN * parameter.fM * (parameter.fVppsa - parameter.fVpppa);
319  parameter.fVpzapzc = fN2 * parameter.fVppsa + (1 - fN2) * parameter.fVpppa;
320  parameter.fVpzastc = -parameter.fN * parameter.fVstarpsc;
321  parameter.fVpzad1c = sqrt(3.) * fLMN * parameter.fVpdsa - 2 * fLMN * parameter.fVpdpa;
322  parameter.fVpzad2c = sqrt(3.) * fN2 * parameter.fM * parameter.fVpdsa + parameter.fM * (1 - 2 * fN2) * parameter.fVpdpa;
323  parameter.fVpzad3c = sqrt(3.) * fN2 * parameter.fL * parameter.fVpdsa + parameter.fL * (1 - 2 * fN2) * parameter.fVpdpa;
324  parameter.fVpzad4c = sqrt(3.) / 2 * parameter.fN * (fL2 - fM2) * parameter.fVpdsa - parameter.fN * (fL2 - fM2) * parameter.fVpdpa;
325  parameter.fVpzad5c = parameter.fN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsa + sqrt(3.) * parameter.fN * (fL2 + fM2) * parameter.fVpdpa;
326 
327  //%Coupling with <sta |
328  parameter.fVstasc = parameter.fVsstarsc;
329  parameter.fVstapxc = parameter.fL * parameter.fVstarpsa;
330  parameter.fVstapyc = parameter.fM * parameter.fVstarpsa;
331  parameter.fVstapzc = parameter.fN * parameter.fVstarpsa;
332  parameter.fVstastc = parameter.fVstarstarsa;
333  parameter.fVstad1c = sqrt(3.) * fLM * parameter.fVstardsa;
334  parameter.fVstad2c = sqrt(3.) * fMN * parameter.fVstardsa;
335  parameter.fVstad3c = sqrt(3.) * fLN * parameter.fVstardsa;
336  parameter.fVstad4c = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVstardsa;
337  parameter.fVstad5c = (fN2 - (fL2 + fM2) / 2) * parameter.fVstardsa;
338 
339  //%Coupling with <d1a |
340  parameter.fVd1asc = sqrt(3.) * fLM * parameter.fVsdsc;
341  parameter.fVd1apxc = -sqrt(3.) * fL2 * parameter.fM * parameter.fVpdsc - parameter.fM * (1 - 2 * fL2) * parameter.fVpdpc;
342  parameter.fVd1apyc = -sqrt(3.) * fM2 * parameter.fL * parameter.fVpdsc - parameter.fL * (1 - 2 * fM2) * parameter.fVpdpc;
343  parameter.fVd1apzc = -sqrt(3.) * fLMN * parameter.fVpdsc + 2 * fLMN * parameter.fVpdpc;
344  parameter.fVd1astc = sqrt(3.) * fLM * parameter.fVstardsc;
345  parameter.fVd1ad1c = 3 * fL2 * fM2 * parameter.fVddsa + (fL2 + fM2 - 4 * fL2 * fM2) * parameter.fVddpa + (fN2 + fL2 * fM2) * parameter.fVddda;
346  parameter.fVd1ad2c = 3 * parameter.fL * fM2 * parameter.fN * parameter.fVddsa + fLN * (1 - 4 * fM2) * parameter.fVddpa + fLN * (fM2 - 1) * parameter.fVddda;
347  parameter.fVd1ad3c = 3 * fL2 * fMN * parameter.fVddsa + fMN * (1 - 4 * fL2) * parameter.fVddpa + fMN * (fL2 - 1) * parameter.fVddda;
348  parameter.fVd1ad4c = (3. / 2) * parameter.fL*parameter.fM * (fL2 - fM2) * parameter.fVddsa + 2 * fLM * (fM2 - fL2) * parameter.fVddpa + (1. / 2) * fLM * (fL2 - fM2) * parameter.fVddda;
349  parameter.fVd1ad5c = sqrt(3.) * fLM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa - 2 * sqrt(3.) * fLM * fN2 * parameter.fVddpa + sqrt(3.) / 2 * fLM * (1 + fN2) * parameter.fVddda;
350 
351  //%Coupling with <d2a |
352  parameter.fVd2asc = sqrt(3.) * fMN * parameter.fVsdsc;
353  parameter.fVd2apxc = -sqrt(3.) * fLMN * parameter.fVpdsc + 2 * fLMN * parameter.fVpdpc;
354  parameter.fVd2apyc = -sqrt(3.) * fM2 * parameter.fN * parameter.fVpdsc - parameter.fN * (1 - 2 * fM2) * parameter.fVpdpc;
355  parameter.fVd2apzc = -sqrt(3.) * fN2 * parameter.fM * parameter.fVpdsc - parameter.fM * (1 - 2 * fN2) * parameter.fVpdpc;
356  parameter.fVd2astc = sqrt(3.) * fMN * parameter.fVstardsc;
357  parameter.fVd2ad1c = 3 * parameter.fL * fM2 * parameter.fN * parameter.fVddsa + fLN * (1 - 4 * fM2) * parameter.fVddpa + fLN * (fM2 - 1) * parameter.fVddda;
358  parameter.fVd2ad2c = 3 * fN2 * fM2 * parameter.fVddsa + (fN2 + fM2 - 4 * fN2 * fM2) * parameter.fVddpa + (fL2 + fN2 * fM2) * parameter.fVddda;
359  parameter.fVd2ad3c = 3 * fN2 * fLM * parameter.fVddsa + fLM * (1 - 4 * fN2) * parameter.fVddpa + fLM * (fN2 - 1) * parameter.fVddda;
360  parameter.fVd2ad4c = (3. / 2) * fMN * (fL2 - fM2) * parameter.fVddsa - fMN * (1 + 2 * (fL2 - fM2)) * parameter.fVddpa + fMN * (1 + (1. / 2) * (parameter.fL*parameter.fL - fM2)) * parameter.fVddda;
361  parameter.fVd2ad5c = sqrt(3.) * fMN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fMN * (fL2 + fM2 - fN2) * parameter.fVddpa - sqrt(3.) / 2 * fMN * (fL2 + fM2) * parameter.fVddda;
362 
363  //%Coupling with <d3a |
364  parameter.fVd3asc = sqrt(3.) * fLN * parameter.fVsdsc;
365  parameter.fVd3apxc = -sqrt(3.) * fL2 * parameter.fN * parameter.fVpdsc - parameter.fN * (1 - 2 * fL2) * parameter.fVpdpc;
366  parameter.fVd3apyc = -sqrt(3.) * fLMN * parameter.fVpdsc + 2 * fLMN * parameter.fVpdpc;
367  parameter.fVd3apzc = -sqrt(3.) * fN2 * parameter.fL * parameter.fVpdsc - parameter.fL * (1 - 2 * fN2) * parameter.fVpdpc;
368  parameter.fVd3astc = sqrt(3.) * fLN * parameter.fVstardsc;
369  parameter.fVd3ad1c = 3 * fL2 * fMN * parameter.fVddsa + fMN *(1 - 4 * fL2) * parameter.fVddpa + fMN * (fL2 - 1) * parameter.fVddda;
370  parameter.fVd3ad2c = 3 * fN2 * fLM * parameter.fVddsa + fLM * (1 - 4 * fN2) * parameter.fVddpa + fLM * (fN2 - 1) * parameter.fVddda;
371  parameter.fVd3ad3c = 3 * fN2 * fL2 * parameter.fVddsa + (fN2 + fL2 - 4 * fN2 * fL2) * parameter.fVddpa + (fM2 + fN2 * fL2) * parameter.fVddda;
372  parameter.fVd3ad4c = (3. / 2) * fLN * (fL2 - fM2) * parameter.fVddsa + fLN * (1 - 2 * (fL2 - fM2)) * parameter.fVddpa - fLN * (1 - (1. / 2) * (fL2 - fM2)) * parameter.fVddda;
373  parameter.fVd3ad5c = sqrt(3.) * fLN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fLN * (fL2 + fM2 - fN2) * parameter.fVddpa - sqrt(3.) / 2 * fLN * (fL2 + fM2) * parameter.fVddda;
374 
375  //%Coupling with <d4a |
376  parameter.fVd4asc = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVsdsc;
377  parameter.fVd4apxc = -sqrt(3.) / 2 * parameter.fL * (fL2 - fM2) * parameter.fVpdsc - parameter.fL * (1 - fL2 + fM2) * parameter.fVpdpc;
378  parameter.fVd4apyc = -sqrt(3.) / 2 * parameter.fM * (fL2 - fM2) * parameter.fVpdsc + parameter.fM * (1 - fM2 + fL2) * parameter.fVpdpc;
379  parameter.fVd4apzc = -sqrt(3.) / 2 * parameter.fN * (fL2 - fM2) * parameter.fVpdsc + parameter.fN * (fL2 - fM2) * parameter.fVpdpc;
380  parameter.fVd4astc = sqrt(3.) / 2 * (fL2 - fM2) * parameter.fVstardsc;
381  parameter.fVd4ad1c = (3. / 2) * fLM * (fL2 - fM2) * parameter.fVddsa + 2 * fLM * (fM2 - fL2) * parameter.fVddpa + (1. / 2) * fLM * (fL2 - fM2) * parameter.fVddda;
382  parameter.fVd4ad2c = (3. / 2) * fMN * (fL2 - fM2) * parameter.fVddsa - fMN * (1 + 2 * (fL2 - fM2)) * parameter.fVddpa + fMN * (1 + (1. / 2) * (fL2 - fM2)) * parameter.fVddda;
383  parameter.fVd4ad3c = (3. / 2) * fLN * (fL2 - fM2) * parameter.fVddsa + fLN * (1 - 2 * (fL2 - fM2)) * parameter.fVddpa - fLN * (1 - (1. / 2) * (fL2 - fM2)) * parameter.fVddda;
384  parameter.fVd4ad4c = (3. / 4) * (fL2 - fM2) * (fL2 - fM2) * parameter.fVddsa + (fL2 + fM2 - (fL2 - fM2) * (fL2 - fM2)) * parameter.fVddpa + (fN2 + (1. / 4) * (fL2 - fM2) * (fL2 - fM2)) * parameter.fVddda;
385  parameter.fVd4ad5c = sqrt(3.) / 2 * (fL2 - fM2) * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fN2 * (fM2 - fL2) * parameter.fVddpa + sqrt(3.) / 4 * (1 + fN2) * (fL2 - fM2) * parameter.fVddda;
386 
387  //%Coupling with <d5a |
388  parameter.fVd5asc = (fN2 - (fL2 + fM2) / 2) * parameter.fVsdsc;
389  parameter.fVd5apxc = -parameter.fL * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsc + sqrt(3.) * parameter.fL * fN2 * parameter.fVpdpc;
390  parameter.fVd5apyc = -parameter.fM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsc + sqrt(3.) * parameter.fM * fN2 * parameter.fVpdpc;
391  parameter.fVd5apzc = -parameter.fN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVpdsc - sqrt(3.) * parameter.fN * (fL2 + fM2) * parameter.fVpdpc;
392  parameter.fVd5astc = (fN2 - (fL2 + fM2) / 2) * parameter.fVstardsc;
393  parameter.fVd5ad1c = sqrt(3.) *fLM * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa - 2 * sqrt(3.) * fLM * fN2 * parameter.fVddpa + sqrt(3.) / 2 * fLM * (1 + fN2) * parameter.fVddda;
394  parameter.fVd5ad2c = sqrt(3.) * fMN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fMN * (fL2 + fM2 - fN2) * parameter.fVddpa - sqrt(3.) / 2 * fMN * (fL2 + fM2) * parameter.fVddda;
395  parameter.fVd5ad3c = sqrt(3.) * fLN * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fLN * (fL2 + fM2 - fN2) * parameter.fVddpa - sqrt(3.) / 2 * fLN * (fL2 + fM2) * parameter.fVddda;
396  parameter.fVd5ad4c = sqrt(3.) / 2 * (fL2 - fM2) * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + sqrt(3.) * fN2 * (fM2 - fL2) * parameter.fVddpa + sqrt(3.) / 4 * (1 + fN2) * (fL2 - fM2) * parameter.fVddda;
397  parameter.fVd5ad5c = (fN2 - (1. / 2) * (fL2 + fM2)) * (fN2 - (1. / 2) * (fL2 + fM2)) * parameter.fVddsa + 3 * fN2 * (fL2 + fM2) * parameter.fVddpa + (3. / 4) * (fL2 + fM2) * (fL2 + fM2) * parameter.fVddda;
398  */
399 }
double fVd5cd5a
--------------------— To this point generated by twoCenterl

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