static int process(void)
{
int val1, val2;
if(context.stringmode)
{
if(matrix[context.pos.y][context.pos.x] == '"')
context.stringmode = 0;
else
push(matrix[context.pos.y][context.pos.x]);
return 0;
}
if(matrix[context.pos.y][context.pos.x] == ' ')
return 0;
switch(matrix[context.pos.y][context.pos.x])
{
/* @ (end) ends program */
case '@':
return EOP;
case '>': case '<': case '^': case 'v':
context.direction = car2dir(matrix[context.pos.y][context.pos.x]);
break;
/* _ (horizontal if) <boolean value> PC->left if <value>, else PC->right */
case '_':
context.direction = (pop() ? LEFT : RIGHT);
break;
/* | (vertical if) <boolean value> PC->up if <value>, else PC->down */
case '|':
context.direction = (pop() ? UP : DOWN);
break;
/* : (dup) <value> <value> <value> */
case ':':
push(val1 = pop());
push(val1);
break;
/* ? (random) PC -> right? left? up? down? ??? */
case '?':
context.direction = rand() % DIRMAX;
break;
case '+': case '-': case '*': case '/': case '%':
val1 = pop(), val2 = pop();
push(binaryfuncs[binaryopcar2index(matrix[context.pos.y][context.pos.x])](val2, val1));
break;
case '!':
push(!pop());
break;
/* ` (greater) <value1> <value2> <1 if value1 > value2, 0 otherwise> */
case '`':
push(pop() < pop());
break;
/* \ (swap) <value1> <value2> <value2> <value1> */
case '\\':
val1 = pop(), val2 = pop();
push(val1);
push(val2);
break;
/* $ (pop) <value> pops <value> but does nothing */
case '$':
(void) pop();
break;
/* . (pop) <value> outputs <value> as integer */
case '.':
printf("%d", pop());
break;
/* , (pop) <value> outputs <value> as ASCII */
case ',':
putchar(pop());
break;
/* # (bridge) 'jumps' PC one farther; skips over next command */
case '#':
nextcell();
break;
/* ~ (input character) <character user entered> */
case '~':
push(xgetchar());
break;
case '"':
context.stringmode = !context.stringmode;
break;
/* & (input value) <value user entered> */
case '&':
push(getint());
break;
case 'p':
val1 = pop(), val2 = pop();
matrix[val1][val2] = pop();
break;
case 'g':
val1 = pop(), val2 = pop();
push(matrix[val1][val2]);
break;
default:
if(isdigit(matrix[context.pos.y][context.pos.x]))
push(matrix[context.pos.y][context.pos.x] - '0');
}
return 0;
}
// to intialize the class
DynMat::DynMat(int narg, char **arg)
{
attyp = NULL;
memory = NULL;
M_inv_sqrt = NULL;
interpolate = NULL;
DM_q = DM_all = NULL;
binfile = funit = dmfile = NULL;
attyp = NULL;
basis = NULL;
flag_reset_gamma = flag_skip = 0;
// analyze the command line options
int iarg = 1;
while (narg > iarg){
if (strcmp(arg[iarg], "-s") == 0){
flag_reset_gamma = flag_skip = 1;
} else if (strcmp(arg[iarg], "-r") == 0){
flag_reset_gamma = 1;
} else if (strcmp(arg[iarg], "-h") == 0){
help();
} else {
if (binfile) delete []binfile;
int n = strlen(arg[iarg]) + 1;
binfile = new char[n];
strcpy(binfile, arg[iarg]);
}
iarg++;
}
ShowVersion();
// get the binary file name from user input if not found in command line
char str[MAXLINE];
if (binfile == NULL) {
char *ptr = NULL;
printf("\n");
do {
printf("Please input the binary file name from fix_phonon: ");
fgets(str,MAXLINE,stdin);
ptr = strtok(str, " \n\t\r\f");
} while (ptr == NULL);
int n = strlen(ptr) + 1;
binfile = new char[n];
strcpy(binfile, ptr);
}
// open the binary file
FILE *fp = fopen(binfile, "rb");
if (fp == NULL) {
printf("\nFile %s not found! Programe terminated.\n", binfile);
help();
}
// read header info from the binary file
if ( fread(&sysdim, sizeof(int), 1, fp) != 1) {printf("\nError while reading sysdim from file: %s\n", binfile); fclose(fp); exit(2);}
if ( fread(&nx, sizeof(int), 1, fp) != 1) {printf("\nError while reading nx from file: %s\n", binfile); fclose(fp); exit(2);}
if ( fread(&ny, sizeof(int), 1, fp) != 1) {printf("\nError while reading ny from file: %s\n", binfile); fclose(fp); exit(2);}
if ( fread(&nz, sizeof(int), 1, fp) != 1) {printf("\nError while reading nz from file: %s\n", binfile); fclose(fp); exit(2);}
if ( fread(&nucell, sizeof(int), 1, fp) != 1) {printf("\nError while reading nucell from file: %s\n", binfile); fclose(fp); exit(2);}
if ( fread(&boltz, sizeof(double), 1, fp) != 1) {printf("\nError while reading boltz from file: %s\n", binfile); fclose(fp); exit(2);}
fftdim = sysdim*nucell; fftdim2 = fftdim*fftdim;
npt = nx*ny*nz;
// display info related to the read file
printf("\n"); for (int i = 0; i < 80; ++i) printf("="); printf("\n");
printf("Dynamical matrix is read from file: %s\n", binfile);
printf("The system size in three dimension: %d x %d x %d\n", nx, ny, nz);
printf("Number of atoms per unit cell : %d\n", nucell);
printf("System dimension : %d\n", sysdim);
printf("Boltzmann constant in used units : %g\n", boltz);
for (int i = 0; i < 80; ++i) printf("="); printf("\n");
if (sysdim < 1||sysdim > 3||nx < 1||ny < 1||nz < 1||nucell < 1){
printf("Wrong values read from header of file: %s, please check the binary file!\n", binfile);
fclose(fp); exit(3);
}
funit = new char[4];
strcpy(funit, "THz");
if (boltz == 1.){eml2f = 1.; delete funit; funit = new char[27]; strcpy(funit,"sqrt(epsilon/(m.sigma^2))");}
else if (boltz == 0.0019872067) eml2f = 3.256576161;
else if (boltz == 8.617343e-5) eml2f = 15.63312493;
else if (boltz == 1.3806504e-23) eml2f = 1.;
else if (boltz == 1.3806504e-16) eml2f = 1.591549431e-14;
else {
printf("WARNING: Because of float precision, I cannot get the factor to convert sqrt(E/ML^2)\n");
printf("into THz, instead, I set it to be 1; you should check the unit used by LAMMPS.\n");
eml2f = 1.;
}
// now to allocate memory for DM
memory = new Memory();
memory->create(DM_all, npt, fftdim2, "DynMat:DM_all");
memory->create(DM_q, fftdim,fftdim,"DynMat:DM_q");
// read all dynamical matrix info into DM_all
if ( fread(DM_all[0], sizeof(doublecomplex), npt*fftdim2, fp) != size_t(npt*fftdim2)){
printf("\nError while reading the DM from file: %s\n", binfile);
fclose(fp);
exit(1);
}
// now try to read unit cell info from the binary file
memory->create(basis, nucell, sysdim, "DynMat:basis");
memory->create(attyp, nucell, "DynMat:attyp");
memory->create(M_inv_sqrt, nucell, "DynMat:M_inv_sqrt");
if ( fread(&Tmeasure, sizeof(double), 1, fp) != 1 ){printf("\nError while reading temperature from file: %s\n", binfile); fclose(fp); exit(3);}
if ( fread(&basevec[0], sizeof(double), 9, fp) != 9 ){printf("\nError while reading lattice info from file: %s\n", binfile); fclose(fp); exit(3);}
if ( fread(basis[0], sizeof(double), fftdim, fp) != fftdim){printf("\nError while reading basis info from file: %s\n", binfile); fclose(fp); exit(3);}
if ( fread(&attyp[0], sizeof(int), nucell, fp) != nucell){printf("\nError while reading atom types from file: %s\n", binfile); fclose(fp); exit(3);}
if ( fread(&M_inv_sqrt[0], sizeof(double), nucell, fp) != nucell){printf("\nError while reading atomic masses from file: %s\n", binfile); fclose(fp); exit(3);}
fclose(fp);
car2dir();
real2rec();
// initialize interpolation
interpolate = new Interpolate(nx,ny,nz,fftdim2,DM_all);
if (flag_reset_gamma) interpolate->reset_gamma();
// Enforcing Austic Sum Rule
EnforceASR();
// get the dynamical matrix from force constant matrix: D = 1/M x Phi
for (int idq = 0; idq < npt; ++idq){
int ndim =0;
for (int idim = 0; idim < fftdim; ++idim)
for (int jdim = 0; jdim < fftdim; ++jdim){
double inv_mass = M_inv_sqrt[idim/sysdim]*M_inv_sqrt[jdim/sysdim];
DM_all[idq][ndim].r *= inv_mass;
DM_all[idq][ndim].i *= inv_mass;
ndim++;
}
}
// ask for the interpolation method
interpolate->set_method();
return;
}
