Fix strange bug

QMCPACK · Sep 28, 2023 · 612cdef · 612cdef
1 parent 2473e3e
commit 612cdef
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Showing 2 changed files with 14 additions and 3 deletions.
diff --git 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
@@ -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"