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Nexus: support QMCPACK DLA input #2061

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merged 2 commits into from
Nov 1, 2019
Merged

Nexus: support QMCPACK DLA input #2061

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b490fea
nexus: enable qmcpack DLA input
jtkrogel Oct 30, 2019
2c94584
Merge branch 'develop' into nx_dla
markdewing Oct 31, 2019
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15 changes: 11 additions & 4 deletions nexus/lib/qmcpack_input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2094,9 +2094,9 @@ class constant(QIxml):

class pseudopotential(QIxml):
tag = 'pairpot'
attributes = ['type','name','source','wavefunction','format','target','forces']
attributes = ['type','name','source','wavefunction','format','target','forces','dla']
elements = ['pseudo']
write_types= obj(forces=yesno)
write_types= obj(forces=yesno,dla=yesno)
identifier = 'name'
#end class pseudopotential

Expand Down Expand Up @@ -2688,6 +2688,7 @@ class gen(QIxml):
spindependent = 'spinDependent',
l_local = 'l-local',
pbcimages = 'PBCimages',
dla = 'DLA',
)
# afqmc names
Names.set_afqmc_expanded_names(
Expand Down Expand Up @@ -4821,10 +4822,11 @@ def generate_hamiltonian(name = 'h0',
ions = 'ion0',
wavefunction = 'psi0',
pseudos = None,
dla = None,
format = 'xml',
estimators = None,
system = None,
interactions = 'default'
interactions = 'default',
):
if system is None:
QmcpackInput.class_error('generate_hamiltonian argument system must not be None')
Expand Down Expand Up @@ -4886,6 +4888,9 @@ def generate_hamiltonian(name = 'h0',
pseudos.add(pseudo(elementtype=label,href=ppfile))
#end for
pp = pseudopotential(name='PseudoPot',type='pseudo',source=iname,wavefunction=wfname,format=format,pseudos=pseudos)
if dla is not None:
pp.dla = dla
#end if
pairpots.append(pp)
#end if
#end if
Expand Down Expand Up @@ -6226,7 +6231,8 @@ def generate_qmcpack_input(**kwargs):
orbitals_h5 = 'MISSING.h5',
excitation = None,
system = 'missing',
pseudos = None,
pseudos = None,
dla = None,
jastrows = 'generateJ12',
interactions = 'all',
corrections = 'default',
Expand Down Expand Up @@ -6447,6 +6453,7 @@ def generate_basic_input(**kwargs):
hmltn = generate_hamiltonian(
system = kw.system,
pseudos = kw.pseudos,
dla = kw.dla,
interactions = kw.interactions,
estimators = kw.estimators,
)
Expand Down