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CKNGeometricParameter.h
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1 
7 #pragma once
8 
9 #include <string>
10 
15 typedef struct{
17  char strMaterialType[1024];
18  double fEg;
19  char strECmin[1024];
20  double fECmin;
21  double fEVmax;
22  double fa0;
23  double feips;
24 
25  //Anion and from anion to cation %from TABLE IV of PRB 69, 115201
26  double fEsa;
27  double fEpa;
28  double fEstara;
29  double fEda;
30  double flambdaa;
31  double fVsssa;
32  double fVstarstarsa;
33  double fVsstarsa;
34  double fVspsa;
35  double fVstarpsa;
36  double fVsdsa;
37  double fVstardsa;
38  double fVppsa;
39  double fVpppa;
40  double fVpdsa;
41  double fVpdpa;
42  double fVddsa;
43  double fVddpa;
44  double fVddda;
45 
46  //Strain
47  double fCsasc;
48  double fCstarastarc;
49  double fCsastarc;
50  double fCsapc;
51  double fCstarapc;
52  double fCsadc;
53  double fCstaradc;
54  double fCpapc;
55  double fCpadc;
56  double fCdadc;
57 
58  //Cation and from cation to anion
59  double fEsc;
60  double fEpc;
61  double fEstarc;
62  double fEdc;
63  double flambdac;
64  double fVsssc;
65  double fVstarstarsc;
66  double fVsstarsc;
67  double fVspsc;
68  double fVstarpsc;
69  double fVsdsc;
70  double fVstardsc;
71  double fVppsc;
72  double fVpppc;
73  double fVpdsc;
74  double fVpdpc;
75  double fVddsc;
76  double fVddpc;
77  double fVdddc;
78 
79  //Strain
80  double fCscsa;
81  double fCstarcstara;
82  double fCscstara;
83  double fCscpa;
84  double fCstarcpa;
85  double fCscda;
86  double fCstarcda;
87  double fCpcpa;
88  double fCpcda;
89  double fCdcda;
90  double feta_sss;
91  double feta_sstars;
93  double feta_sps;
94  double feta_starps;
95  double feta_sds;
96  double feta_stards;
97  double feta_pps;
98  double feta_ppp;
99  double feta_pds;
100  double feta_pdp;
101  double feta_dds;
102  double feta_ddp;
103  double feta_ddd;
104 
105  double feta_const;
106  double fD001;
107  double fD110;
108  double fD111;
109  double fEshift;
111 
112 
114  //%Coupling with <sa |
115  double fVsasc;
116  double fVsapxc;
117  double fVsapyc;
118  double fVsapzc;
119  double fVsastc;
120  double fVsad1c;
121  double fVsad2c;
122  double fVsad3c;
123  double fVsad4c;
124  double fVsad5c;
125 
126  double fVscsa;
127  double fVscpxa;
128  double fVscpya;
129  double fVscpza;
130  double fVscsta;
131  double fVscd1a;
132  double fVscd2a;
133  double fVscd3a;
134  double fVscd4a;
135  double fVscd5a;
136 
137  //%Coupling with <pxa |
138  double fVpxasc;
139  double fVpxapxc;
140  double fVpxapyc;
141  double fVpxapzc;
142  double fVpxastc;
143  double fVpxad1c;
144  double fVpxad2c;
145  double fVpxad3c;
146  double fVpxad4c;
147  double fVpxad5c;
148 
149  double fVpxcsa;
150  double fVpxcpxa;
151  double fVpxcpya;
152  double fVpxcpza;
153  double fVpxcsta;
154  double fVpxcd1a;
155  double fVpxcd2a;
156  double fVpxcd3a;
157  double fVpxcd4a;
158  double fVpxcd5a;
159 
160  //%Coupling with <pya |
161  double fVpyasc;
162  double fVpyapxc;
163  double fVpyapyc;
164  double fVpyapzc;
165  double fVpyastc;
166  double fVpyad1c;
167  double fVpyad2c;
168  double fVpyad3c;
169  double fVpyad4c;
170  double fVpyad5c;
171 
172  double fVpycsa;
173  double fVpycpxa;
174  double fVpycpya;
175  double fVpycpza;
176  double fVpycsta;
177  double fVpycd1a;
178  double fVpycd2a;
179  double fVpycd3a;
180  double fVpycd4a;
181  double fVpycd5a;
182 
183  //%Coupling with <pza |
184  double fVpzasc;
185  double fVpzapxc;
186  double fVpzapyc;
187  double fVpzapzc;
188  double fVpzastc;
189  double fVpzad1c;
190  double fVpzad2c;
191  double fVpzad3c;
192  double fVpzad4c;
193  double fVpzad5c;
194 
195  double fVpzcsa;
196  double fVpzcpxa;
197  double fVpzcpya;
198  double fVpzcpza;
199  double fVpzcsta;
200  double fVpzcd1a;
201  double fVpzcd2a;
202  double fVpzcd3a;
203  double fVpzcd4a;
204  double fVpzcd5a;
205 
206  //%Coupling with <sta |
207  double fVstasc;
208  double fVstapxc;
209  double fVstapyc;
210  double fVstapzc;
211  double fVstastc;
212  double fVstad1c;
213  double fVstad2c;
214  double fVstad3c;
215  double fVstad4c;
216  double fVstad5c;
217 
218  double fVstcsa;
219  double fVstcpxa;
220  double fVstcpya;
221  double fVstcpza;
222  double fVstcsta;
223  double fVstcd1a;
224  double fVstcd2a;
225  double fVstcd3a;
226  double fVstcd4a;
227  double fVstcd5a;
228 
229  //%Coupling with <d1a |
230  double fVd1asc;
231  double fVd1apxc;
232  double fVd1apyc;
233  double fVd1apzc;
234  double fVd1astc;
235  double fVd1ad1c;
236  double fVd1ad2c;
237  double fVd1ad3c;
238  double fVd1ad4c;
239  double fVd1ad5c;
240 
241  double fVd1csa;
242  double fVd1cpxa;
243  double fVd1cpya;
244  double fVd1cpza;
245  double fVd1csta;
246  double fVd1cd1a;
247  double fVd1cd2a;
248  double fVd1cd3a;
249  double fVd1cd4a;
250  double fVd1cd5a;
251 
252  //%Coupling with <d2a |
253  double fVd2asc;
254  double fVd2apxc;
255  double fVd2apyc;
256  double fVd2apzc;
257  double fVd2astc;
258  double fVd2ad1c;
259  double fVd2ad2c;
260  double fVd2ad3c;
261  double fVd2ad4c;
262  double fVd2ad5c;
263 
264  double fVd2csa;
265  double fVd2cpxa;
266  double fVd2cpya;
267  double fVd2cpza;
268  double fVd2csta;
269  double fVd2cd1a;
270  double fVd2cd2a;
271  double fVd2cd3a;
272  double fVd2cd4a;
273  double fVd2cd5a;
274 
275  //%Coupling with <d3a |
276  double fVd3asc;
277  double fVd3apxc;
278  double fVd3apyc;
279  double fVd3apzc;
280  double fVd3astc;
281  double fVd3ad1c;
282  double fVd3ad2c;
283  double fVd3ad3c;
284  double fVd3ad4c;
285  double fVd3ad5c;
286 
287  double fVd3csa;
288  double fVd3cpxa;
289  double fVd3cpya;
290  double fVd3cpza;
291  double fVd3csta;
292  double fVd3cd1a;
293  double fVd3cd2a;
294  double fVd3cd3a;
295  double fVd3cd4a;
296  double fVd3cd5a;
297 
298  //%Coupling with <d4a |
299  double fVd4asc;
300  double fVd4apxc;
301  double fVd4apyc;
302  double fVd4apzc;
303  double fVd4astc;
304  double fVd4ad1c;
305  double fVd4ad2c;
306  double fVd4ad3c;
307  double fVd4ad4c;
308  double fVd4ad5c;
309 
310  double fVd4csa;
311  double fVd4cpxa;
312  double fVd4cpya;
313  double fVd4cpza;
314  double fVd4csta;
315  double fVd4cd1a;
316  double fVd4cd2a;
317  double fVd4cd3a;
318  double fVd4cd4a;
319  double fVd4cd5a;
320 
321  //%Coupling with <d5a |
322  double fVd5asc;
323  double fVd5apxc;
324  double fVd5apyc;
325  double fVd5apzc;
326  double fVd5astc;
327  double fVd5ad1c;
328  double fVd5ad2c;
329  double fVd5ad3c;
330  double fVd5ad4c;
331  double fVd5ad5c;
332 
333  double fVd5csa;
334  double fVd5cpxa;
335  double fVd5cpya;
336  double fVd5cpza;
337  double fVd5csta;
338  double fVd5cd1a;
339  double fVd5cd2a;
340  double fVd5cd3a;
341  double fVd5cd4a;
342  double fVd5cd5a;
344 
345  double fL;
346  double fM;
347  double fN;
348 
349 
double fVd5cd5a
--------------------— To this point generated by twoCenterl
Structure for saving geometric parameter.
double fEshift
-----------------—— To this point generated by meterialParam
struct GEO_PARAMETER * LPGEO_PARAMETER