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nexus rmg updates #4747

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c212b9d
nexus rmg ecp filetypes
kgasperich Sep 26, 2023
bd23610
fix space
anbenali Sep 27, 2023
44afd37
Merge branch 'develop' into nexus-rmg-pptype
anbenali Sep 27, 2023
f951ae9
NSCF handled properly. Misisng get_result
anbenali Sep 27, 2023
d169944
Merge branch 'QMCPACK:develop' into nexus-rmg-pptype
kgasperich Sep 27, 2023
3c00702
Merge pull request #6 from anbenali/kgasperich/nexus-rmg-pptype
kgasperich Sep 28, 2023
5c15285
Finalize RMG -> QMCPACK SD runs with twist averaging
anbenali Sep 28, 2023
2473e3e
Adding complete example for RMG with Nexus
anbenali Sep 28, 2023
b9ff973
Merge pull request #7 from anbenali/kgasperich/nexus-rmg-pptype
anbenali Sep 28, 2023
612cdef
Fix strange bug
anbenali Sep 28, 2023
208188e
Merge pull request #9 from anbenali/kgasperich/nexus-rmg-pptype
anbenali Sep 28, 2023
f47d14a
Merge branch 'develop' into nexus-rmg-pptype
anbenali Sep 28, 2023
8556bc7
Merge branch 'develop' into nexus-rmg-pptype
anbenali Sep 29, 2023
c30ff6e
Merge branch 'develop' into nexus-rmg-pptype
anbenali Oct 18, 2024
d3affe0
Merge branch 'develop' into nexus-rmg-pptype
anbenali Oct 18, 2024
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NSCF handled properly. Misisng get_result
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@anbenali
anbenali committed Sep 27, 2023
commit f951ae9778326b3f3917c3deccb7c6152da35fc5
27 changes: 12 additions & 15 deletions nexus/lib/rmg_input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3355,15 +3355,15 @@ def generate_any_rmg_input(**kwargs):
kw.set_optional(generate_any_defaults[defaults])

# extract keywords not appearing in RMG input file
text = kw.delete_optional('text' , None )
wf_grid_spacing = kw.delete_optional('wf_grid_spacing', None )
pseudos = kw.delete_optional('pseudos' , None )
system = kw.delete_optional('system' , None )
copy_system = kw.delete_optional('copy_system' , True )
use_folded = kw.delete_optional('use_folded' , False )
virtual_frac = kw.delete_optional('virtual_frac' , None )
spin_polarized = kw.delete_optional('spin_polarized' , None )
default_units = kw.delete_optional('default_units' , 'bohr' )
text = kw.delete_optional('text' , None )
wf_grid_spacing = kw.delete_optional('wf_grid_spacing' , None )
pseudos = kw.delete_optional('pseudos' , None )
system = kw.delete_optional('system' , None )
copy_system = kw.delete_optional('copy_system' , True )
use_folded = kw.delete_optional('use_folded' , False )
virtual_frac = kw.delete_optional('virtual_frac' , None )
spin_polarized = kw.delete_optional('spin_polarized' , None )
default_units = kw.delete_optional('default_units' , 'bohr' )

default_units = dict(
a = 'angstrom',
Expand All @@ -3387,6 +3387,9 @@ def generate_any_rmg_input(**kwargs):
#end if
ri.assign(**kw)

if ri.calculation_mode is 'NSCF' and 'input_wave_function_file' not in ri:
ri.input_wave_function_file='Waves/wave.out'

# incorporate pseudopotentials details provided via "pseudos"
if pseudos is not None:
species = []
Expand Down Expand Up @@ -3554,9 +3557,3 @@ def generate_any_rmg_input(**kwargs):

return ri
#end def generate_any_rmg_input