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fixed envir and radf

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arcan1s
2014-01-28 04:44:30 +04:00
parent 0714cb6541
commit 30630ca541
9 changed files with 280 additions and 300 deletions
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6
mathmech/mm/src/radf_proc.c
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@ -49,7 +49,7 @@ int print_result (const char *output, const int matrix, const int mode,
r = _radf_info.r_min + (0.5 + i) * _radf_info.r_step;
dv = 4 * M_PI * pow (r, 2) * _radf_info.r_step;
ro = _system_info.num_atoms / (2 * _system_info.cell[0] * _system_info.cell[1] * _system_info.cell[2]);
norm = radf[i] / (dv * ro * _system_info.num_atoms * (_system_info.last - _system_info.first + 1));
norm = radf[i] / (dv * ro * _system_info.num_atoms * (_system_info.to - _system_info.from + 1));
if (matrix == 0)
fprintf (f_out, " %9.4f %10.4e %9i %9.6f \n", r, dv, radf[i] / 2, norm);
else
@ -66,7 +66,7 @@ int print_result (const char *output, const int matrix, const int mode,
r = _radf_info.r_min + (0.5 + i) * _radf_info.r_step;
dv = 4 * M_PI * pow (r, 2) * _radf_info.r_step;
ro = _system_info.num_atoms / (3 * 2 * _system_info.cell[0] * _system_info.cell[1] * _system_info.cell[2]);
norm = radf[i] / (dv * ro * _system_info.num_atoms / 3 * (_system_info.last - _system_info.first + 1));
norm = radf[i] / (dv * ro * _system_info.num_atoms / 3 * (_system_info.to - _system_info.from + 1));
if (matrix == 0)
fprintf (f_out, " %9.4f %10.4e %9i %9.6f \n", r, dv, radf[i] / 2, norm);
else
@ -96,7 +96,7 @@ int print_result (const char *output, const int matrix, const int mode,
ang = _radf_info.ang_min + (0.5 + j) * _radf_info.ang_step;
dv = 4 * M_PI * pow (r, 2) * sin (M_PI * ang / 180) * _radf_info.r_step * (M_PI * _radf_info.ang_step / 180);
ro = _system_info.num_atoms / (3 * 2 * _system_info.cell[0] * _system_info.cell[1] * _system_info.cell[2]);
norm = radf[n*i+j] / (dv * ro * _system_info.num_atoms / 3 * (_system_info.last - _system_info.first + 1));
norm = radf[n*i+j] / (dv * ro * _system_info.num_atoms / 3 * (_system_info.to - _system_info.from + 1));
if (matrix == 0)
fprintf (f_out, " %9.4f %9.2f %10.4e %9i %9.6f \n", r, ang, dv, radf[n*i+j] / 2, norm);
else