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Nexus: support spinor inputs #4707

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merged 2 commits into from
Aug 24, 2023
Merged

Nexus: support spinor inputs #4707

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231d4f7
nexus: add spinor inputs
jtkrogel Aug 23, 2023
4cdc60e
Merge branch 'develop' into nx_spinor_input
ye-luo Aug 24, 2023
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11 changes: 7 additions & 4 deletions nexus/lib/qmcpack_input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1810,10 +1810,10 @@ class simulationcell(QIxml):
#end class simulationcell

class particleset(QIxml):
attributes = ['name','size','random','random_source','randomsrc','charge','source']
attributes = ['name','size','random','random_source','randomsrc','charge','source','spinor']
elements = ['group','simulationcell']
attribs = ['ionid','position']
write_types= obj(random=yesno)
write_types= obj(random=yesno,spinor=yesno)
identifier = 'name'
#end class particleset

Expand Down Expand Up @@ -2319,15 +2319,15 @@ class dm1b(QIxml): # legacy
tag = 'estimator'
identifier = 'type'
attributes = ['type','name','reuse']#reuse is a temporary dummy keyword
parameters = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed']
parameters = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed','samples']
write_types = obj(energy_matrix=yesno,check_overlap=yesno,check_derivatives=yesno,acceptance_ratio=yesno,rstats=yesno,normalized=yesno,volume_normed=yesno)
#end class dm1b

class onebodydensitymatrices(QIxml): # batched
tag = 'estimator'
identifier = 'type'
attributes = ['type','name','reuse']#reuse is a temporary dummy keyword
parameters = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed']
parameters = ['energy_matrix','basis_size','integrator','points','scale','basis','evaluator','center','check_overlap','check_derivatives','acceptance_ratio','rstats','normalized','volume_normed','samples']
write_types = obj(energy_matrix=yesno,check_overlap=yesno,check_derivatives=yesno,acceptance_ratio=yesno,rstats=yesno,normalized=yesno,volume_normed=yesno)
#end class onebodydensitymatrices

Expand Down Expand Up @@ -2536,6 +2536,7 @@ class vmc(QIxml):
'blocks','steps','substeps','timestep','maxcpusecs','rewind',
'storeconfigs','checkproperties','recordconfigs','current',
'stepsbetweensamples','samplesperthread','samples','usedrift',
'spinmass',
'walkers','nonlocalpp','tau','walkersperthread','reconfiguration', # legacy - batched
'dmcwalkersperthread','current','ratio','firststep',
'minimumtargetwalkers','max_seconds']
Expand All @@ -2558,6 +2559,7 @@ class dmc(QIxml):
'stepsbetweensamples','samplesperthread','samples','reconfiguration',
'nonlocalmoves','maxage','alpha','gamma','reserve','use_nonblocking',
'branching_cutoff_scheme','feedback','sigmabound',
'spinmass',
'walkers','nonlocalmove','pop_control','targetwalkers', # legacy - batched
'minimumtargetwalkers','energybound','feedback','recordwalkers',
'fastgrad','popcontrol','branchinterval','usedrift','storeconfigs',
Expand Down Expand Up @@ -2812,6 +2814,7 @@ class gen(QIxml):
l2_diffusion = 'L2_diffusion',
maxage = 'MaxAge',
sigmabound = 'sigmaBound',
spinmass = 'spinMass',
)
# afqmc names
Names.set_afqmc_expanded_names(
Expand Down