Commit 1d2046cd authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

fixed bug with energy_thresh

parent 367dc96a
......@@ -33,6 +33,7 @@ class ExcitingParserContext(object):
self.unit_cell_vol = 0
self.xcName = None
self.gmaxvr = 0
self.energy_thresh = []
def onOpen_section_system(self, backend, gIndex, section):
self.secSystemIndex = gIndex
......@@ -297,11 +298,10 @@ class ExcitingParserContext(object):
def onClose_section_method(self, backend, gIndex, section):
energy_thresh = section["x_exciting_scf_threshold_energy_change"][0]
# print("energy_thresh=", energy_thresh)
backend.addValue('scf_threshold_energy_change', energy_thresh)
if gIndex == self.secMethodIndex:
backend.addValue('electronic_structure_method', "DFT")
energy_thresh = section["x_exciting_scf_threshold_energy_change"][0]
backend.addValue('scf_threshold_energy_change', energy_thresh)
mainFileDescription = \
SM(name = "root matcher",
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment