| 1 |
#include<stdio.h> |
| 2 |
#include<math.h> |
| 3 |
#include<stdlib.h> |
| 4 |
#include<string.h> |
| 5 |
#define max_sites 15000 |
| 6 |
#define MYSEED 8973247 |
| 7 |
|
| 8 |
int nsites, xlat, ylat; |
| 9 |
double beta; |
| 10 |
double theta[max_sites], x[max_sites], y[max_sites], z[max_sites], phi[max_sites], mu[max_sites]; |
| 11 |
double domsizex, domsizey; |
| 12 |
double magx, magy, magz, magmag, kz, ktheta, strength, z0, theta0; |
| 13 |
double en,dtheta,deltaz,deltaphi; |
| 14 |
int attemp, nacc; |
| 15 |
|
| 16 |
|
| 17 |
int main(argc, argv) |
| 18 |
int argc; |
| 19 |
char *argv[]; |
| 20 |
{ |
| 21 |
void getmag(); |
| 22 |
double eneri(double xi, double yi, double zi, double phii, double thetai, int i, int jb); |
| 23 |
double toterg(); |
| 24 |
void adjust(); |
| 25 |
void mcmove(); |
| 26 |
void store(FILE *outFile); |
| 27 |
|
| 28 |
double twopi, nnd, myran, kb; |
| 29 |
double ent; |
| 30 |
int icycl, ncycl, imove, nmoves, nsamp; |
| 31 |
int nx, ny, which, i, j; |
| 32 |
|
| 33 |
FILE *inFile; |
| 34 |
char *endptr, s[100000]; |
| 35 |
double ux, uy, uz; |
| 36 |
|
| 37 |
FILE *outFile; |
| 38 |
outFile=fopen("dp_file1","a"); |
| 39 |
|
| 40 |
srand48(MYSEED); |
| 41 |
|
| 42 |
// These two parameters set the size of the system: |
| 43 |
|
| 44 |
nnd = 7.0; |
| 45 |
ny = 100; |
| 46 |
|
| 47 |
// we want the domains to be roughly square: |
| 48 |
|
| 49 |
nx = (int) ((double)ny / sqrt(3.0)); |
| 50 |
|
| 51 |
|
| 52 |
// periodic box boundaries: |
| 53 |
|
| 54 |
domsizex = sqrt(3.0) * nx * nnd; |
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domsizey = ny * nnd; |
| 56 |
|
| 57 |
strength = 10.0; |
| 58 |
ncycl = 1e7; |
| 59 |
nmoves = 100; |
| 60 |
nsamp = 100; |
| 61 |
twopi = 2.0 * M_PI; |
| 62 |
dtheta = 0.1; |
| 63 |
kb = 0.0019872198; |
| 64 |
beta = 1.0 / (kb * 300.0); |
| 65 |
z0 = 0.0; |
| 66 |
deltaz = 0.1; |
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deltaphi = 0.1; |
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kz = kb; |
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ktheta = kb; |
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theta0 = M_PI / 2.0; |
| 71 |
|
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which = 0; |
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xlat = 0; |
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|
| 75 |
if( strcmp(argv[1], "-resume") == 0) { |
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|
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inFile = fopen("./l_con","r"); |
| 78 |
if (inFile == NULL){ |
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printf("Error opening file\n"); |
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exit(-1); |
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} |
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|
| 83 |
while(!feof(inFile)) |
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{ |
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fgets(s, 500, inFile); |
| 86 |
nsites = atoi(s); |
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fscanf(inFile,"%s",s); |
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xlat= atoi(s); |
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fscanf(inFile,"%s",s); |
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ylat= atoi(s); |
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for(i=1; i<=nsites; i++) |
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{ |
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fscanf(inFile,"%s",s); |
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fscanf(inFile,"%s",s); |
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x[i] = strtod(s, &endptr); |
| 96 |
fscanf(inFile,"%s",s); |
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y[i] = strtod(s, &endptr); |
| 98 |
fscanf(inFile,"%s",s); |
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z[i] = strtod(s, &endptr); |
| 100 |
fscanf(inFile,"%s",s); |
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phi[i] = strtod(s, &endptr); |
| 102 |
fscanf(inFile,"%s",s); |
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ux = strtod(s, &endptr); |
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fscanf(inFile,"%s",s); |
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uy = strtod(s, &endptr); |
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fscanf(inFile,"%s",s); |
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uz = strtod(s, &endptr); |
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theta[i] = acos(uz); |
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mu[i] = strength; |
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} |
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} |
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fclose(inFile); |
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printf("%f\t%f\t%f\t%f\t%f\n", x[nsites], y[nsites], z[nsites], phi[nsites], theta[nsites]); |
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} |
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|
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else{ |
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for(i=0; i < nx; i++) { |
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|
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xlat = xlat + 2; |
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ylat = 0; |
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|
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for(j=0; j<ny; j++) { |
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|
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which = which + 1; |
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x[which] = i * sqrt(3.0) * nnd; |
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y[which] = j * nnd; |
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myran = drand48(); |
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phi[which] = myran * twopi; |
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myran = drand48(); |
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theta[which] = acos(2.0*myran-1.0); |
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myran = drand48(); |
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z[which]=z0 + (2.0*myran-1.0)*deltaz; |
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mu[which] = strength; |
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|
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which = which + 1; |
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|
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printf("%d\n", which); |
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|
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x[which] = nnd* sqrt(3.0) * (2.0*i + 1.0) / 2.0; |
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y[which] = nnd* ( 2.0*j+1.0 ) / 2.0; |
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myran = drand48(); |
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phi[which] = myran * twopi; |
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myran = drand48(); |
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theta[which] = acos(2.0*myran-1.0); |
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myran = drand48(); |
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z[which] = z0 + (2.0*myran-1.0) * deltaz; |
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mu[which] = strength; |
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ylat = ylat + 2; |
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} |
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} |
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|
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nsites= which; |
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} |
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|
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en=toterg(); |
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printf("\nthe initial energy is : \t%f\n\n",en); |
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|
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attemp = 0; |
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nacc = 0; |
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|
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adjust(); |
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|
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for(icycl=1;icycl<=ncycl;icycl++) |
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{ |
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for(imove=1;imove<=nmoves;imove++) |
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{ |
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mcmove(); |
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} |
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|
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if((icycl%nsamp) == 0) |
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{ |
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store(outFile); |
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getmag(); |
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printf("mag=%f\t%f\t%f\t%f\n", magx, magy, magz, magmag); |
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} |
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|
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if( (icycl%(ncycl/5))==0 ) |
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{ |
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printf("\n=====> Done\t%d\tout of\t%d\n", icycl, ncycl); |
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adjust(); |
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} |
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} |
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|
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if(ncycl!=0) |
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{ |
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if(attemp!=0) |
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{ |
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printf("Number of att. to disl. a part. :%d\nsuccess: %d(=%f%)\n\n", attemp, nacc, 100*(double)(nacc)/(double)(attemp)); |
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} |
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ent=toterg(); |
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if(fabs(ent-en)>1e-6) printf("\n###### PROBLEMS ENERGY ###############\n"); |
| 192 |
printf("\nTotal energy end of simulation : %f\nrunning energy : %f\ndifference : %f\n\n", ent, en, ent-en); |
| 193 |
} |
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fclose(outFile); |
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return 0; |
| 196 |
} |
| 197 |
|
| 198 |
double toterg() |
| 199 |
{ |
| 200 |
double eneri(double, double, double, double, double, int, int); |
| 201 |
|
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double xi, yi, zi, phii, thetai, eni; |
| 203 |
int i, jb; |
| 204 |
double ener=0.0; |
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for(i=1;i<=nsites;i++) |
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{ |
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xi = x[i]; |
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yi = y[i]; |
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zi = z[i]; |
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phii = phi[i]; |
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thetai = theta[i]; |
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jb = i; |
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eni=eneri(xi, yi, zi, phii, thetai, i, jb); |
| 214 |
ener = ener + eni; |
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} |
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return ener; |
| 217 |
|
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} |
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|
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void getmag( ) |
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{ |
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double thetai, phii; |
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int i; |
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|
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magx = 0.0; |
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magy = 0.0; |
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magz = 0.0; |
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|
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for(i=1;i<=nsites;i++) |
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{ |
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phii = phi[i]; |
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thetai = theta[i]; |
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magx = magx + mu[i] * cos(phii) * sin(thetai); |
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magy = magy + mu[i] * sin(phii) * sin(thetai); |
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magz = magz + mu[i] * cos(thetai); |
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} |
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|
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magx = magx / (double)(nsites); |
| 239 |
magy = magy / (double)(nsites); |
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magz = magz / (double)(nsites); |
| 241 |
magmag = sqrt (magx*magx+magy*magy+magz*magz); |
| 242 |
} |
| 243 |
|
| 244 |
double eneri(double xi, double yi, double zi, double phii, double thetai, int i, int jb) |
| 245 |
{ |
| 246 |
|
| 247 |
double uxi, uyi, uzi, dx, dy, dz, r, r2, r3, r5, uxj, uyj, uzj, rcut; |
| 248 |
double udotu, rdotui, rdotuj, vij, pre, vint; |
| 249 |
double eni; |
| 250 |
int j; |
| 251 |
|
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pre = 14.38362; |
| 253 |
|
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rcut = 30.0; |
| 255 |
|
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eni = 0.0; |
| 257 |
uxi = mu[i] * cos(phii) * sin(thetai); |
| 258 |
uyi = mu[i] * sin(phii) * sin(thetai); |
| 259 |
uzi = mu[i] * cos(thetai); |
| 260 |
|
| 261 |
for(j=jb;j<=nsites;j++) |
| 262 |
{ |
| 263 |
if(j!=i) |
| 264 |
{ |
| 265 |
dx = x[j]-xi; |
| 266 |
if(fabs(dx)>(domsizex/2.0)) dx = dx - domsizex*copysign(1.0,dx)*(double)(int)(fabs(dx /domsizex)+0.5); |
| 267 |
dy = y[j]-yi; |
| 268 |
if(fabs(dy)>(domsizey/2.0)) dy = dy - domsizey*copysign(1.0,dy)*(double)(int)(fabs(dy /domsizey)+0.5); |
| 269 |
dz = z[j]-zi; |
| 270 |
|
| 271 |
r2 = dx*dx+dy*dy+dz*dz; |
| 272 |
r = sqrt(r2); |
| 273 |
if(r<rcut) |
| 274 |
{ |
| 275 |
r3 = r2*r; |
| 276 |
r5 = r2*r3; |
| 277 |
|
| 278 |
uxj = mu[j]*cos(phi[j]) * sin(theta[j]); |
| 279 |
uyj = mu[j]*sin(phi[j]) * sin(theta[j]); |
| 280 |
uzj = mu[j] * cos(theta[j]); |
| 281 |
udotu = uxi*uxj + uyi*uyj + uzi*uzj; |
| 282 |
rdotui = dx*uxi + dy*uyi + dz*uzi; |
| 283 |
rdotuj = dx*uxj + dy*uyj + dz*uzj; |
| 284 |
|
| 285 |
vij = pre*(udotu/r3 - 3.0*rdotui*rdotuj/r5); |
| 286 |
eni = eni + vij; |
| 287 |
} |
| 288 |
} |
| 289 |
} |
| 290 |
vint = 0.5 * kz * (zi-z0) * (zi-z0) + 0.5 * ktheta * (thetai-theta0) * (thetai-theta0); |
| 291 |
eni = eni + vint; |
| 292 |
return eni; |
| 293 |
} |
| 294 |
|
| 295 |
void adjust() |
| 296 |
{ |
| 297 |
static int attempp, naccp; |
| 298 |
double dzo, dphio, dthetao, frac; |
| 299 |
|
| 300 |
if((attemp==0)||(attempp>=attemp)) |
| 301 |
{ |
| 302 |
naccp = nacc; |
| 303 |
attempp = attemp; |
| 304 |
} |
| 305 |
else |
| 306 |
{ |
| 307 |
frac = (double)(nacc-naccp)/(double)(attemp-attempp); |
| 308 |
dthetao = dtheta; |
| 309 |
dzo = deltaz; |
| 310 |
dphio = deltaphi; |
| 311 |
dtheta = dtheta * fabs(frac/0.5); |
| 312 |
deltaz = deltaz * fabs(frac/0.5); |
| 313 |
deltaphi = deltaphi * fabs(frac/0.5); |
| 314 |
|
| 315 |
if((dtheta/dthetao)>1.5) dtheta = dthetao*1.5; |
| 316 |
if((dtheta/dthetao)<0.5) dtheta = dthetao*0.5; |
| 317 |
if((deltaz/dzo)>1.5) deltaz = dzo * 1.5; |
| 318 |
if((deltaz/dzo)<0.5) deltaz = dzo * 0.5; |
| 319 |
if((deltaphi/dphio)>1.5) deltaphi = dphio * 1.5; |
| 320 |
if((deltaphi/dphio)<0.5) deltaphi = dphio * 0.5; |
| 321 |
printf("Max. displ. set to :%f\t%f\t%f\t(old :%f\t%f\t%f)\nFrac. acc.:%f\nattempts:%d\nsucces:%d\n\n", deltaz, deltaphi, dtheta, dzo, dphio, dthetao, frac, attemp-attempp, nacc - naccp); |
| 322 |
naccp = nacc; |
| 323 |
attempp=attemp; |
| 324 |
} |
| 325 |
|
| 326 |
} |
| 327 |
|
| 328 |
void mcmove() |
| 329 |
{ |
| 330 |
int o; |
| 331 |
double eno, zn, phin, thetan, enn, myran; |
| 332 |
int jb; |
| 333 |
|
| 334 |
attemp = attemp + 1; |
| 335 |
jb = 1; |
| 336 |
myran = drand48(); |
| 337 |
o = (int)(nsites*myran) + 1; |
| 338 |
eno=eneri(x[o], y[o], z[o], phi[o], theta[o], o, jb); |
| 339 |
myran = drand48(); |
| 340 |
zn = z[o] + (2.0*myran-1.0) * deltaz; |
| 341 |
myran = drand48(); |
| 342 |
phin = phi[o] + (2.0*myran-1.0) * deltaphi; |
| 343 |
myran = drand48(); |
| 344 |
thetan = theta[o] + (2.0*myran-1.0)*dtheta; |
| 345 |
enn=eneri(x[o], y[o], zn, phin, thetan, o, jb); |
| 346 |
myran = drand48(); |
| 347 |
if(myran<=(exp(-beta*(enn-eno)))) |
| 348 |
{ |
| 349 |
nacc = nacc + 1; |
| 350 |
en = en + (enn-eno); |
| 351 |
z[o] = zn; |
| 352 |
phi[o] = phin; |
| 353 |
theta[o] = thetan; |
| 354 |
} |
| 355 |
} |
| 356 |
|
| 357 |
|
| 358 |
void store(FILE* outFile) |
| 359 |
{ |
| 360 |
double uxi, uyi, uzi; |
| 361 |
int i; |
| 362 |
|
| 363 |
fprintf(outFile,"%d\n",nsites); |
| 364 |
fprintf(outFile,"%d\t%d\n",xlat, ylat); |
| 365 |
|
| 366 |
for(i=1;i<=nsites;i++) |
| 367 |
{ |
| 368 |
uxi = cos(phi[i])*sin(theta[i]); |
| 369 |
uyi = sin(phi[i])*sin(theta[i]); |
| 370 |
uzi = cos(theta[i]); |
| 371 |
fprintf(outFile,"%s\t%f\t%f\t%f\t%f\t%f\t%f\t%f\n","Ar",x[i],y[i],z[i],phi[i],uxi,uyi,uzi); |
| 372 |
} |
| 373 |
|
| 374 |
} |
