BugFix: Change factor if trshing neg freq more than once

arc/scheduler.py

@@ -1391,25 +1391,25 @@ def troubleshoot_negative_freq(self, label, job):
         if vibfreqs[largest_neg_freq_idx] >= 0 or len(neg_freqs_idx) == 0:
             raise SchedulerError('Could not determine negative frequency in species {0} while troubleshooting for'
                                  ' negative frequencies'.format(label))
-        if len(neg_freqs_idx) == 1 and len(self.species_dict[label].neg_freqs_trshed) == 0:
+        if len(neg_freqs_idx) == 1 and not len(self.species_dict[label].neg_freqs_trshed):
             # species has one negative frequency, and has not been troubleshooted for it before
             logger.info('Species {0} has a negative frequencies ({1}). Perturbing its geometry using the respective '
                         'vibrational displacements'.format(label, vibfreqs[largest_neg_freq_idx]))
             neg_freqs_idx = [largest_neg_freq_idx]  # indices of the negative frequencies to troubleshoot for
-        elif len(neg_freqs_idx) == 1 and len(self.species_dict[label].neg_freqs_trshed) == 0:
+        elif len(neg_freqs_idx) == 1 and len(self.species_dict[label].neg_freqs_trshed):
             # species has one negative frequency, and has been troubleshooted for it before
-            factor = 1.3
+            factor = 1 + 0.1 * len(self.species_dict[label].neg_freqs_trshed)
             logger.info('Species {0} has a negative frequencies ({1}). Perturbing its geometry using the respective '
                         'vibrational displacements, this time using a larger factor ({2})'.format(
                          label, vibfreqs[largest_neg_freq_idx], factor))
             neg_freqs_idx = [largest_neg_freq_idx]  # indices of the negative frequencies to troubleshoot for
-        elif len(neg_freqs_idx) > 1 and len(self.species_dict[label].neg_freqs_trshed) == 0:
+        elif len(neg_freqs_idx) > 1 and not len(self.species_dict[label].neg_freqs_trshed):
             # species has more than one negative frequency, and has not been troubleshooted for it before
             logger.info('Species {0} has {1} negative frequencies. Perturbing its geometry using the vibrational '
                         'displacements of its largest negative frequency, {2}'.format(label, len(neg_freqs_idx),
                                                                                       vibfreqs[largest_neg_freq_idx]))
             neg_freqs_idx = [largest_neg_freq_idx]  # indices of the negative frequencies to troubleshoot for
-        elif len(neg_freqs_idx) > 1 and len(self.species_dict[label].neg_freqs_trshed) > 0:
+        elif len(neg_freqs_idx) > 1 and len(self.species_dict[label].neg_freqs_trshed):
             # species has more than one negative frequency, and has been troubleshooted for it before
             logger.info('Species {0} has {1} negative frequencies. Perturbing its geometry using the vibrational'
                         ' displacements of ALL negative frequencies'.format(label, len(neg_freqs_idx)))