diff options
| -rw-r--r-- | src/sfac.c | 7 |
1 files changed, 6 insertions, 1 deletions
@@ -394,6 +394,7 @@ double complex *get_reflections(struct molecule *mol, double en) signed int h, k, l; //double tscat = 0.0; //double F00; + const int do_thermal = 1; cell_get_reciprocal(mol->cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, @@ -437,7 +438,11 @@ double complex *get_reflections(struct molecule *mol, double en) } sfac = get_sfac(spec->species, s, en); - F += sfac * contrib * exp(-2.0 * spec->B[j] * s); + F += sfac * contrib; + + if ( do_thermal ) { + F *= exp(-2.0 * spec->B[j] * s); + } } |