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KNGeometricUnitCellInfo_zincblende.cpp
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1 
7 #include "stdafx.h"
8 #include "KNGeometricUnitCellInfo_zincblende.h"
9 #include "KNIPCCUtility.h"
10 
11 
12 CKNGeometricUnitCellInfo_zincblende::CKNGeometricUnitCellInfo_zincblende()
13 {
14  m_nDirectionSingle = 100;
15 }
16 
17 CKNGeometricUnitCellInfo_zincblende::~CKNGeometricUnitCellInfo_zincblende()
18 {
19 }
20 
21 void CKNGeometricUnitCellInfo_zincblende::SetAtomCoordination()
22 {
23  char szMsg[1024];
24  switch (m_nDirectionSingle)
25  {
26  case 100:
28  /*IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.13577375, 0.40732125, 0.13577375);
29  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.40732125, 0.13577375, 0.13577375);
30  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.13577375, 0.13577375, 0.40732125);
31  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.40732125, 0.40732125, 0.40732125);*/
32  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 1 / 4., m_UnitCellSize[1] * 3 / 4., m_UnitCellSize[2] * 1 / 4.);
33  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 3 / 4., m_UnitCellSize[1] * 1 / 4., m_UnitCellSize[2] * 1 / 4.);
34  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 1 / 4., m_UnitCellSize[1] * 1 / 4., m_UnitCellSize[2] * 3 / 4.);
35  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 3 / 4., m_UnitCellSize[1] * 3 / 4., m_UnitCellSize[2] * 3 / 4.);
37  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0] * 1 / 2., m_UnitCellSize[1] * 2 / 2., m_UnitCellSize[2] * 1 / 2.);
38  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0] * 2 / 2., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 2.);
39  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0] * 1 / 2., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 2 / 2.);
40  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0] * 2 / 2., m_UnitCellSize[1] * 2 / 2., m_UnitCellSize[2] * 2 / 2.);
41  break;
42  case 110:
43  /*///< Anion
44  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, 0.384026168773379417142876945945, 0.384026157328507977695153385866, 0.543094983814507603625543197268);
45  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, 0.192013084386689680815862857344, 0.192013078664253988847576692933, 0.271547487860880731869173132509);
47  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.192013087247907499044430323920, 0.384026157328507977695153385866, 0.407321237860880647208006166693);
48  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.384026160189725795923720852443, 0.192013078664253933336425461675, 0.135773741907253858718362948821);*/
49 
51  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0], m_UnitCellSize[1], m_UnitCellSize[2]);
52  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0] * 1 / 2., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 2.);
54  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 1 / 2., m_UnitCellSize[1], m_UnitCellSize[2] * 3 / 4.);
55  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0], m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 4.);
56  break;
57  case 111:
58  /*///< Anion
59  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.391945055556924770723270512462, 0.384026157328507977695153385866, 0.221717605309471682550892523977);
60  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.705501100002464687221959138697, 0.384026157328507977695153385866, 0.665152815928415019897101956303);
61  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.078389011111384965246884348744, 0.192013078664254016603152308562, 0.110858802654735841275446261989);
62  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.391945055556924826234421743720, 0.192013078664254016603152308562, 0.554294013273679220255019117758);
63  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.078389011111385020758035580002, 0.384026157328508033206304617124, 0.443435210618943309590633816697);
64  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, 0.705501100002464687221959138697, 0.192013078664253933336425461675, 0.332576407964207509948550978152);
66  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, 0.627112088891079721975074789952, 0.384026157328507977695153385866, 0.221717605309471627039741292720);
67  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, 0.940668133336619582962612184929, 0.384026157328507977695153385866, 0.665152815928415019897101956303);
68  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, 0.313556044445539916498688626234, 0.192013078664253988847576692933, 0.110858802654735855153234069803);
69  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, 0.627112088891079721975074789952, 0.192013078664253988847576692933, 0.554294013273679220255019117758);
70  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, 0.313556044445539916498688626234, 0.384026157328507977695153385866, 0.443435210618943309590633816697);
71  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, 0.940668133336619582962612184929, 0.192013078664253961092001077304, 0.332576407964207509948550978152);*/
72 
74  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 5 / 12., m_UnitCellSize[1], m_UnitCellSize[2] * 1 / 3.);
75  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 3 / 4., m_UnitCellSize[1], m_UnitCellSize[2]);
76  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 1 / 12., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 6.);
77  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 5 / 12., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 5 / 6.);
78  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 1 / 12., m_UnitCellSize[1], m_UnitCellSize[2] * 2 / 3.);
79  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::A, m_UnitCellSize[0] * 3 / 4., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 2.);
80 
82  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0] * 2 / 3., m_UnitCellSize[1], m_UnitCellSize[2] * 1 / 3.);
83  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0], m_UnitCellSize[1], m_UnitCellSize[2]);
84  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0] * 1 / 3., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 6.);
85  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0] * 2 / 3., m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 5 / 6.);
86  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0] * 1 / 3., m_UnitCellSize[1], m_UnitCellSize[2] * 2 / 3.);
87  IKNGeometricUnitCellInfo::SetAtomCoordination(CKNGeometricAtom::C, m_UnitCellSize[0], m_UnitCellSize[1] * 1 / 2., m_UnitCellSize[2] * 1 / 2.);
88  break;
89  }
90 }
91 
92 void CKNGeometricUnitCellInfo_zincblende::SetNeighborCoordination()
93 {
94  IKNGeometricUnitCellInfo::SetNeighborCoordination(CKNGeometricAtom::A2C, m_NeigbhorOriginSize[0] * 0.25, m_NeigbhorOriginSize[1] * 0.25, m_NeigbhorOriginSize[1] * 0.25);
95  IKNGeometricUnitCellInfo::SetNeighborCoordination(CKNGeometricAtom::A2C, m_NeigbhorOriginSize[0] * 0.25, -1 * m_NeigbhorOriginSize[1] * 0.25, -1 * m_NeigbhorOriginSize[2] * 0.25);
96  IKNGeometricUnitCellInfo::SetNeighborCoordination(CKNGeometricAtom::A2C, -1 * m_NeigbhorOriginSize[0] * 0.25, m_NeigbhorOriginSize[1] * 0.25, -1 * m_NeigbhorOriginSize[2] * 0.25);
97  IKNGeometricUnitCellInfo::SetNeighborCoordination(CKNGeometricAtom::A2C, -1 * m_NeigbhorOriginSize[0] * 0.25, -1 * m_NeigbhorOriginSize[1] * 0.25, m_NeigbhorOriginSize[2] * 0.25);
98 
99  IKNGeometricUnitCellInfo::SetNeighborCoordination(CKNGeometricAtom::C2A, -1 * m_NeigbhorOriginSize[0] * 0.25, -1 * m_NeigbhorOriginSize[1] * 0.25, -1 * m_NeigbhorOriginSize[2] * 0.25);
100  IKNGeometricUnitCellInfo::SetNeighborCoordination(CKNGeometricAtom::C2A, -1 * m_NeigbhorOriginSize[0] * 0.25, m_NeigbhorOriginSize[1] * 0.25, m_NeigbhorOriginSize[2] * 0.25);
101  IKNGeometricUnitCellInfo::SetNeighborCoordination(CKNGeometricAtom::C2A, m_NeigbhorOriginSize[0] * 0.25, -1 * m_NeigbhorOriginSize[1] * 0.25, m_NeigbhorOriginSize[2] * 0.25);
102  IKNGeometricUnitCellInfo::SetNeighborCoordination(CKNGeometricAtom::C2A, m_NeigbhorOriginSize[0] * 0.25, m_NeigbhorOriginSize[1] * 0.25, -1 * m_NeigbhorOriginSize[2] * 0.25);
103 }
104 
108 void CKNGeometricUnitCellInfo_zincblende::SetUnitCellSize(double fUnitcellSize[3])
109 {
110  for (int i = 0; i < 3; ++i)
111  {
112  m_NeigbhorOriginSize[i] = fUnitcellSize[i];
113  m_UnitCellSize[i] = fUnitcellSize[i];
114  }
115 
116  switch (m_nDirectionSingle)
117  {
118  case 110:
119  /*m_UnitCellSize[0] = 0.384026157328507866672850923351;
120  m_UnitCellSize[1] = 0.384026157328507866672850923351;
121  m_UnitCellSize[2] = 0.543095;*/
122  m_UnitCellSize[0] = m_UnitCellSize[0] * (1 / sqrt(2.));
123  m_UnitCellSize[1] = m_UnitCellSize[1] * (1 / sqrt(2.));
124  m_UnitCellSize[2] = m_UnitCellSize[2];
125  break;
126  case 111:
127  /*m_UnitCellSize[0] = 0.940668133336619582962612184929;
128  m_UnitCellSize[1] = 0.384026157328508033206304617124;
129  m_UnitCellSize[2] = 0.665152815928415019897101956303;*/
130  m_UnitCellSize[0] = m_UnitCellSize[0] * 1.732050807568878;
131  m_UnitCellSize[1] = m_UnitCellSize[1] * (1 / sqrt(2.));
132  m_UnitCellSize[2] = m_UnitCellSize[2] * 1.224744871391589;
133  break;
134  }
135 }
CKNGeometricUnitCellInfo_zincblende::~CKNGeometricUnitCellInfo_zincblende
~CKNGeometricUnitCellInfo_zincblende()
Definition: KNGeometricUnitCellInfo_zincblende.cpp:17
IKNGeometricUnitCellInfo::SetAtomCoordination
virtual void SetAtomCoordination()=0
Atom coordination setting.
KNGeometricUnitCellInfo_zincblende.h
Class for Geometric unit cell for cubic.
IKNGeometricUnitCellInfo::SetNeighborCoordination
virtual void SetNeighborCoordination()=0
Neighbor atom coordiantion setting.
CKNGeometricUnitCellInfo_zincblende::m_nDirectionSingle
int m_nDirectionSingle
Directoin information.
Definition: KNGeometricUnitCellInfo_zincblende.h:29
CKNGeometricUnitCellInfo_zincblende::SetNeighborCoordination
virtual void SetNeighborCoordination()
Neighbor atom coordiantion setting.
Definition: KNGeometricUnitCellInfo_zincblende.cpp:92
CKNGeometricUnitCellInfo_zincblende::SetUnitCellSize
virtual void SetUnitCellSize(double fUnitcellSize[3])
Unitcell size setting.
Definition: KNGeometricUnitCellInfo_zincblende.cpp:108
KNIPCCUtility.h
This class includes functions for matrix debugging.
CKNGeometricUnitCellInfo_zincblende::CKNGeometricUnitCellInfo_zincblende
CKNGeometricUnitCellInfo_zincblende()
Definition: KNGeometricUnitCellInfo_zincblende.cpp:12
IKNGeometricUnitCellInfo::m_NeigbhorOriginSize
double m_NeigbhorOriginSize[3]
For neighbor distance calculation.
Definition: IKNGeometricUnitCellInfo.h:34
CKNGeometricUnitCellInfo_zincblende::SetAtomCoordination
virtual void SetAtomCoordination()
Atom coordination setting.
Definition: KNGeometricUnitCellInfo_zincblende.cpp:21
IKNGeometricUnitCellInfo::m_UnitCellSize
double m_UnitCellSize[3]
Unitcell size x, y, z direction axis.
Definition: IKNGeometricUnitCellInfo.h:33