diff --git a/nexus/lib/rmg.py b/nexus/lib/rmg.py index 50c91659d5..78da28060b 100644 --- a/nexus/lib/rmg.py +++ b/nexus/lib/rmg.py @@ -26,7 +26,7 @@ def __init__(self,**sim_args): Simulation.__init__(self,**sim_args) self.sync_from_scf = False #calc = self.input.ontrol.get('calculation_mode',None) - if self.input.calculation_mode=='NSCF': + if self.get('calculation_mode')=='NSCF': self.sync_from_scf = sync_from_scf #end if #end def __init__ diff --git a/nexus/lib/rmg_input.py b/nexus/lib/rmg_input.py index 475506ef37..943a52d685 100644 --- a/nexus/lib/rmg_input.py +++ b/nexus/lib/rmg_input.py @@ -2583,6 +2583,17 @@ class RmgInputSettings(DevBase): Key type: double Expert: No Experimental: No + + Key name: charge_pulay_scale + Required: no + Key type: double + Expert: No + Experimental: No + Min value: 0.000000e+00 + Max value: 1.000000 + Default: 0.500000 + Description: + ''' raw_input_spec += undocumented_options raw_input_spec += deprecated_options @@ -3469,7 +3480,7 @@ def write_text(self,filepath=None): return text.lstrip() #end def write_text - + def check_valid(self,exit=True): msg = '' allowed = set(input_spec.keywords.keys()) @@ -3636,7 +3647,7 @@ def generate_any_rmg_input(**kwargs): ri.assign(**kw) # Special case for nscf calculation to force the read from already computed charge density. - if ri.calculation_mode=='NSCF' and 'input_wave_function_file' not in ri: + if kw.get('calculation_mode')=='NSCF' and 'input_wave_function_file' not in ri: ri.input_wave_function_file='Waves/wave.out' # incorporate pseudopotentials details provided via "pseudos"