質問編集履歴
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コードの修正
test
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File without changes
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test
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@@ -36,6 +36,28 @@
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using namespace std;
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#include <iostream>
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#include <math.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include <cmath>
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#include <limits>
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void sf_F1_ijk(double vecRij[3],double vecRik[3], double Rij, double Rik, double cost, double lambda, double zeta,double *Fijk, double *dFijk_dRj[3], double *dFijk_dRk[3]) ;
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double dGi[3][3]={};
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double Fijk,dFijk_dRj[3],dFijk_dRk[3], Fijk_dRk[3],vecRij[3]={ } ,vecRik[3]={ } ,vecRjk[3]={ } ,Rij, Rik;
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double vecRij[3],vecRik[3], Rij, Rik,cost,lambda, zeta,
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Fijk,dFijk_dRj[3], dFijk_dRk[3];
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double cost,lambda, zeta ;
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s=Fijk ;
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void sf_F1_ijk(double cost, double lambda,
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void sf_F1_ijk(double vecRij[3], double vecRik[3],double Rij, double Rik,double cost, double lambda,double zeta,
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double *Fijk,double *dFijk_dRj[3],double *dFijk_dRk[3])
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{
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double
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double arg, prefactor;
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arg = 0.5000000*(1.0000000 + lambda*cost) ;
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arg = 0.50000000*(1.0000000 + lambda*cost) ;
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prefactor = 0.50000000*zeta*lambda*pow(arg,(zeta-1.0000000));
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*Fijk =pow(arg,zeta)
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*Fijk = pow(arg,zeta);
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for (int i=0;i<3; i++){
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*dFijk_dRj[i] = prefactor*( -cost*( vecRij[i]/Rij )+ vecRik[i]/Rij );
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*dFijk_dRk[i] = prefactor*( -cost*( vecRik[i]/Rik ) + vecRik[i]/Rik );
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}
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}
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}
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void sf_F2_ij(double Rij, double Rc,double eta, double *Fij, double *dFij)
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{
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double fexp=0;
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double fc=0,dfc=0;
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sf_cut(Rij, Rc, &fc, &dfc) ;
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fexp = exp(-eta*Rij*Rij);
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*Fij = fexp*fc;
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*dFij = fexp*( dfc - 2.00000000*eta*Rij*fc ) ;
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}
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void sf_
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void sf_G4_update(double nG4, double vecRij[3], double vecRik[3], double vecRjk[3], double Rij, double Rik, double Rjk,
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double cost, double n[100], double G[100], int iG, double dGi[3][100], double dGj[3][100], double dGk[3][100])
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{
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double G4=0;
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double dG4[3]={};
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//sf_G4
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double lambda,zeta,eta;
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//Rc
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double Rc;
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//sf_F1_ijk
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double F1, F1k,dF1k[3],dF1j[3];
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//sf_F2
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double F2ij,dF2ij,F2ik ,dF2ik,F2jk,dF2jk ;
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for( int iG4 = 0 ; iG4<nG4; iG4++){
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iG = iG + 1;
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Rc=1.00000000000000 ; //atode function
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sf_G4(iG4,&lambda,&zeta,&eta);
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sf_F1_ijk(vecRij[3], vecRik[3],Rij, Rik,cost,lambda,zeta,&F1,&dF1j[3],&dF1k[3]);
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sf_F2_ij(Rij, Rc, eta, &F2ij, &dF2ij);
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sf_F2_ij(Rik, Rc, eta, &F2ik, &dF2ik);
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sf_F2_ij(Rjk, Rc, eta, &F2jk, &dF2jk);
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G4 = F1*F2ij*F2ik*F2jk;
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//factor of 2 for k<j in sf_fingerprint()
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G[iG] = G[iG] + 2.000000000*G4 ;
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dG4[3] = F2jk*( -(dF1j[3])+dF1k[3])*F2ij*F2ik
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- vecRij[3]*F1*dF2ij*F2ik- vecRik[3]*F1*F2ij*dF2ik ;
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dGi[3][iG]= dGi[3][iG] + 2.00000000*dG4[3] ;
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dG4[3] = dF1j[3]*F2ij*F2ik*F2jk
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+ vecRij[3]*F1*dF2ij*F2ik*F2jk
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- vecRjk[3]*F1*F2ij*F2ik*dF2jk ;
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dGj[3][iG] = dGj[3][iG] + 2.000000000*dG4[3] ;
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dG4[3] = dF1k[3]*F2ij*F2ik*F2jk
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+vecRik[3]*F1*F2ij*dF2ik*F2jk+vecRjk[3]*F1*F2ij*F2ik*dF2jk ;
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dGk[3][iG] = dGk[3][iG] + 2.000000000*dG4[3] ;
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G[iG] = G[iG] + 2.000000000*G4 ;
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}
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}
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void sf_cut(double Rij,double Rc, double *fc,double *dfc)
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{
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if (Rij >= Rc){
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*fc = 0.000000000 ;
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*dfc = 0.000000000;
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}
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else{
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*fc = 0.5000000*(cos(M_PI*Rij/Rc) + 1.000000000);
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*dfc = -0.5000000*M_PI/Rc*sin(M_PI*Rij/Rc) ;
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}
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void sf_F2_ij(double Rij, double Rc,double eta, double *Fij, double *dFij)
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{
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double fexp=0;
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double fc=0,dfc=0;
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sf_cut(Rij, Rc, &fc, &dfc) ;
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fexp = exp(-eta*Rij*Rij);
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*Fij = fexp*fc;
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*dFij = fexp*( dfc - 2.00000000*eta*Rij*fc ) ;
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}
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void sf_G4_update(double nG4, double vecRij[3], double vecRik[3], double vecRjk[3], double Rij, double Rik, double Rjk,
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double cost, double n[100], double G[100], int iG, double dGi[3][100], double dGj[3][100], double dGk[3][100])
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{
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double G4=0;
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double dG4[3]={};
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//sf_G4
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double lambda,zeta,eta;
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//Rc
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double Rc;
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//sf_F1_ijk
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double F1, F1k,dF1k[3],dF1j[3];
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//sf_F2
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double F|列1|列2|列3|
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||||2ij,dF2ij,F2ik ,dF2ik,F2jk,dF2jk ;
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for( int iG4 = 0 ; iG4<nG4; iG4++){
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iG = iG + 1;
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Rc=1.00000000000000 ; //atode function
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sf_G4(iG4,&lambda,&zeta,&eta);
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sf_F1_ijk(vecRij[3], vecRik[3],Rij, Rik,cost,lambda,zeta,&F1,&dF1j[3],&dF1k[3]);
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sf_F2_ij(Rij, Rc, eta, &F2ij, &dF2ij);
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sf_F2_ij(Rik, Rc, eta, &F2ik, &dF2ik);
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sf_F2_ij(Rjk, Rc, eta, &F2jk, &dF2jk);
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G4 = F1*F2ij*F2ik*F2jk;
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|
-
|
299
|
-
//factor of 2 for k<j in sf_fingerprint()
|
300
|
-
|
301
|
-
|
302
|
-
|
303
|
-
G[iG] = G[iG] + 2.000000000*G4 ;
|
304
|
-
|
305
|
-
|
306
|
-
|
307
|
-
dG4[3] = F2jk*( -(dF1j[3])+dF1k[3])*F2ij*F2ik
|
308
|
-
|
309
|
-
- vecRij[3]*F1*dF2ij*F2ik- vecRik[3]*F1*F2ij*dF2ik ;
|
310
|
-
|
311
|
-
|
312
|
-
|
313
|
-
dGi[3][iG]= dGi[3][iG] + 2.00000000*dG4[3] ;
|
314
|
-
|
315
|
-
|
316
|
-
|
317
|
-
dG4[3] = dF1j[3]*F2ij*F2ik*F2jk
|
318
|
-
|
319
|
-
+ vecRij[3]*F1*dF2ij*F2ik*F2jk
|
320
|
-
|
321
|
-
- vecRjk[3]*F1*F2ij*F2ik*dF2jk ;
|
322
|
-
|
323
|
-
|
324
|
-
|
325
|
-
dGj[3][iG] = dGj[3][iG] + 2.000000000*dG4[3] ;
|
326
|
-
|
327
|
-
dG4[3] = dF1k[3]*F2ij*F2ik*F2jk
|
328
|
-
|
329
|
-
+vecRik[3]*F1*F2ij*dF2ik*F2jk+vecRjk[3]*F1*F2ij*F2ik*dF2jk ;
|
330
|
-
|
331
|
-
|
332
|
-
|
333
|
-
dGk[3][iG] = dGk[3][iG] + 2.000000000*dG4[3] ;
|
334
|
-
|
335
|
-
|
336
|
-
|
337
|
-
|
338
|
-
|
339
|
-
|
340
|
-
|
341
|
-
G[iG] = G[iG] + 2.000000000*G4 ;
|
342
|
-
|
343
|
-
|
344
|
-
|
345
|
-
|
346
|
-
|
347
|
-
|
348
|
-
|
349
|
-
|
350
|
-
|
351
|
-
|
352
|
-
|
353
|
-
}
|
354
|
-
|
355
|
-
}
|
356
|
-
|
357
|
-
|
358
|
-
|
359
|
-
|
360
|
-
|
361
|
-
|
362
|
-
|
363
|
-
void sf_cut(double Rij,double Rc, double *fc,double *dfc)
|
364
|
-
|
365
|
-
{
|
366
|
-
|
367
|
-
|
368
|
-
|
369
|
-
if (Rij >= Rc){
|
370
|
-
|
371
|
-
*fc = 0.000000000 ;
|
372
|
-
|
373
|
-
*dfc = 0.000000000;
|
374
|
-
|
375
|
-
}
|
376
|
-
|
377
|
-
|
378
|
-
|
379
|
-
else{
|
380
|
-
|
381
|
-
*fc = 0.5000000*(cos(M_PI*Rij/Rc) + 1.000000000);
|
382
|
-
|
383
|
-
*dfc = -0.5000000*M_PI/Rc*sin(M_PI*Rij/Rc) ;
|
384
|
-
|
385
|
-
}
|
386
|
-
|
387
375
|
}
|
388
376
|
|
389
377
|
|
@@ -432,4 +420,8 @@
|
|
432
420
|
|
433
421
|
|
434
422
|
|
423
|
+
|
424
|
+
|
425
|
+
|
426
|
+
|
435
427
|
```
|
1
コードとしてページに表示されるようにした
test
CHANGED
File without changes
|
test
CHANGED
@@ -1,6 +1,6 @@
|
|
1
1
|
言語はC++,コンパイラはgcc,osはwslを使用しています.
|
2
2
|
|
3
|
-
下記のエラーが出てきて
|
3
|
+
下記のエラーが出てきてコンパイルが通らず困っています.どなたか原因をご教授お願い致します。
|
4
4
|
|
5
5
|
|
6
6
|
|
@@ -30,24 +30,12 @@
|
|
30
30
|
|
31
31
|
|
32
32
|
|
33
|
-
|
33
|
+
|
34
|
-
|
35
|
-
コード
|
36
34
|
|
37
35
|
```
|
38
36
|
|
39
37
|
|
40
38
|
|
41
|
-
|
42
|
-
|
43
|
-
|
44
|
-
|
45
|
-
|
46
|
-
|
47
|
-
|
48
|
-
|
49
|
-
//void sf_F1_ijk(double cost, double lambda, double zeta,double *Fijk) ;
|
50
|
-
|
51
39
|
void sf_F1_ijk(double vecRij[3],double vecRik[3], double Rij, double Rik, double cost, double lambda, double zeta,double *Fijk, double *dFijk_dRj[3], double *dFijk_dRk[3]) ;
|
52
40
|
|
53
41
|
|
@@ -441,3 +429,7 @@
|
|
441
429
|
|
442
430
|
|
443
431
|
}
|
432
|
+
|
433
|
+
|
434
|
+
|
435
|
+
```
|