void init_eam(void)
{
/* read the tabulated embedding energy function */
read_pot_table(&embed_pot,eam_emb_E_filename,ntypes);
/* read the tabulated electron density function */
read_pot_table(&rho_h_tab,eam_at_rho_filename,ntypes*ntypes);
}
void read_input_files(int argc, char** argv)
{
// only root process reads input files
if (g_mpi.myid == 0) {
read_parameters(argc, argv);
read_pot_table(g_files.startpot);
read_config(g_files.config);
printf("Global energy weight: %f\n", g_param.eweight);
#if defined(STRESS)
printf("Global stress weight: %f\n", g_param.sweight);
#endif // STRESS
/* initialize additional force variables and parameters */
init_force_common(0);
init_force(0);
g_mpi.init_done = 1;
init_rng(g_param.rng_seed);
}
}
void init_pair(void)
{
/* read pair potential file */
read_pot_table(&pair_pot, potfilename, ntypes*ntypes);
}
int main(int argc, char **argv)
{
int i, j, k;
strcpy(progname, argv[0]);
read_parameters(argc, argv);
/* pair interactions */
if (mode == PAIR) {
/* read potential table */
if (2 * ncols == (ntypes + 1) * ntypes) {
printf("Reading Pair Potential\n");
eam = 0;
} else if (2 * ncols == (ntypes + 5) * ntypes) {
printf("Reading EAM Potentials\n");
eam = 1;
} else {
error("ntypes and ncols are incompatible");
}
if (eam) {
read_pot_table(&pt, phi_r2_file, ntypes * ntypes);
read_pot_table(&embed_pt, f_rho_file, ntypes);
read_pot_table(&rho_tab, rho_r2_file, ntypes * ntypes);
} else {
read_pot_table(&pt, infilename, ntypes * ntypes);
}
/* set up permutation index */
if (idx == NULL) {
idx = (int *)malloc(ntypes * ntypes * sizeof(int));
if (idx == NULL)
error("allocation of idx failed");
}
if (reorder == NULL) {
reorder = (int *)malloc(ntypes * sizeof(int));
if (reorder == NULL)
error("allocation of reorder failed");
for (i = 0; i < ntypes; i++) {
reorder[i] = i;
}
for (i = 0; i < ntypes * ntypes; i++) {
idx[i] = i;
}
} else { /* reordering necessary */
/* check reorder field */
for (i = 0; i < ntypes; i++) {
idx[i] = 0;
}
for (i = 0; i < ntypes; i++) {
if (reorder[i] < 0 || reorder[i] >= ntypes)
error("Reordering failure - out of range");
idx[reorder[i]]++;
}
for (i = 0; i < ntypes; i++) {
if (idx[i] != 1)
error("Reordering failure - doubly used index");
}
/* pair pot */
k = 0;
for (i = 0; i < ntypes; i++) {
for (j = 0; j < ntypes; j++) {
idx[k++] = ntypes * reorder[i] + reorder[j];
}
}
}
/* always set r_end from potential table */
if (r_end == NULL) {
r_end = (real *)malloc(ncols * sizeof(real));
if (NULL == r_end)
error("allocation of r_end failed");
}
k = 0;
for (i = 0; i < ntypes; i++)
for (j = i; j < ntypes; j++)
r_end[k++] = sqrt(pt.end[idx[i * ntypes + j]]);
if (eam) {
for (i = 0; i < ntypes; i++)
r_end[k++] = sqrt(rho_tab.end[idx[i]]);
for (i = 0; i < ntypes; i++)
/* move a little to the left for interpolation reasons */
r_end[k++] = embed_pt.end[reorder[i]] - 2. * embed_pt.step[reorder[i]];
}
/* set r_start, if not read in */
if (r_start == NULL) {
r_start = (real *)malloc(ncols * sizeof(real));
if (r_start == NULL)
error("allocation of r_start failed");
k = 0;
for (i = 0; i < ntypes; i++)
for (j = i; j < ntypes; j++) {
r_start[k++] = sqrt(pt.begin[idx[i * ntypes + j]]);
while (POTVAL(&pt, idx[i * ntypes + j], ntypes * ntypes,
r_start[k - 1] * r_start[k - 1]) > MAXVAL) {
r_start[k - 1] += (r_end[k - 1] - r_start[k - 1]) / 1000.;
}
if (r_start[k - 1] <=
sqrt(pt.begin[idx[i * ntypes + j]] + 2. * pt.step[idx[i * ntypes +
j]]))
r_start[k - 1] = sqrt(2. * pt.step[idx[i * ntypes + j]]);
}
if (eam) {
for (i = 0; i < ntypes; i++)
r_start[k++] =
sqrt(rho_tab.begin[idx[i]] + 2. * rho_tab.step[idx[i]]);
for (i = 0; i < ntypes; i++)
r_start[k++] =
embed_pt.begin[reorder[i]] + 2. * embed_pt.step[reorder[i]];
}
}
/* write potential table */
if (eam)
write_pot_table_eam(&pt, &embed_pt, &rho_tab, outfilename);
else
write_pot_table_pair(&pt, outfilename);
// write_plotpot_pair(&pt,plotfilename);
}
return 0;
}
