Skip to content
Snippets Groups Projects
Commit eb29597e authored by micaeljtoliveira's avatar micaeljtoliveira
Browse files

* geometry_optimization_threshold_force

* geometry_optimization_energy_change
parent 014ef176
Branches
Tags 1.1.0
No related merge requests found
......@@ -139,6 +139,13 @@ class ABINITContext(object):
sampling_method = ""
backend.addValue("sampling_method", sampling_method)
if self.input["x_abinit_var_tolmxf"] is not None:
backend.addValue("geometry_optimization_threshold_force",
unit_conversion.convert_unit(self.input["x_abinit_var_tolmxf"][-1], "forceAu"))
if self.input["x_abinit_var_tolmxde"] is not None:
backend.addValue("geometry_optimization_energy_change",
unit_conversion.convert_unit(self.input["x_abinit_var_tolmxde"][-1], "hartree"))
def onOpen_section_single_configuration_calculation(self, backend, gIndex, section):
"""Trigger called when section_single_configuration_calculation is opened.
"""
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment