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Nexus: add delay_rank input #3218

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merged 2 commits into from
Jun 3, 2021
Merged

Nexus: add delay_rank input #3218

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c7aa84f
nexus: add delay_rank
jtkrogel Jun 3, 2021
20254e2
Merge branch 'develop' into nx_delay_rank
ye-luo Jun 3, 2021
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17 changes: 14 additions & 3 deletions nexus/lib/qmcpack_input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1939,7 +1939,7 @@ class radfunc(QIxml):
#end class radfunc

class slaterdeterminant(QIxml):
attributes = ['optimize']
attributes = ['optimize','delay_rank']
elements = ['determinant']
write_types = obj(optimize=yesno)
#end class slaterdeterminant
Expand Down Expand Up @@ -4677,6 +4677,7 @@ def generate_determinantset(up = 'u',
spo_up = 'spo_u',
spo_down = 'spo_d',
spin_polarized = False,
delay_rank = None,
system = None
):
if system is None:
Expand Down Expand Up @@ -4710,6 +4711,9 @@ def generate_determinantset(up = 'u',
)
)
)
if delay_rank is not None:
dset.slaterdeterminant.delay_rank = delay_rank
#end if
return dset
#end def generate_determinantset

Expand All @@ -4724,6 +4728,7 @@ def generate_determinantset_old(type = 'bspline',
source = 'ion0',
href = 'MISSING.h5',
excitation = None,
delay_rank = None,
system = None
):
if system is None:
Expand Down Expand Up @@ -4760,9 +4765,9 @@ def generate_determinantset_old(type = 'bspline',
)
)
)
if twist!=None:
if twist is not None:
dset.twistnum = system.structure.select_twist(twist)
elif twistnum!=None:
elif twistnum is not None:
dset.twistnum = twistnum
elif len(system.structure.kpoints)==1:
dset.twistnum = 0
Expand All @@ -4776,6 +4781,9 @@ def generate_determinantset_old(type = 'bspline',
dset.hybridrep = yesno_dict[hybridrep]
#end if
#end if
if delay_rank is not None:
dset.slaterdeterminant.delay_rank = delay_rank
#end if
if excitation is not None:
format_failed = False
if not isinstance(excitation,(tuple,list)):
Expand Down Expand Up @@ -6823,6 +6831,7 @@ def generate_qmcpack_input(**kwargs):
system = 'missing',
pseudos = None,
dla = None,
delay_rank = None,
jastrows = 'generateJ12',
interactions = 'all',
corrections = 'default',
Expand Down Expand Up @@ -7002,6 +7011,7 @@ def generate_basic_input(**kwargs):

dset = generate_determinantset(
spin_polarized = kw.spin_polarized,
delay_rank = kw.delay_rank,
system = kw.system,
)
elif kw.det_format=='old':
Expand All @@ -7018,6 +7028,7 @@ def generate_basic_input(**kwargs):
href = kw.orbitals_h5,
spin_polarized = kw.spin_polarized,
excitation = kw.excitation,
delay_rank = kw.delay_rank,
system = kw.system,
)
else:
Expand Down