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Merge pull request #5278 from prckent/nexus_inputs_legacy
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Update Nexus inputs to specify legacy drivers
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@ye-luo
ye-luo authored Jan 14, 2025
2 parents 7086c88 + 4bdf82a commit 90ef815
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2 changes: 2 additions & 0 deletions labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py
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# describe optimization run
if scale==1.00: # use eqm. Jastrow for all bond lengths
opt = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = directory,
job = qmcjob,
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# describe DMC run
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'qmc',
path = directory,
job = qmcjob,
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2 changes: 2 additions & 0 deletions labs/lab2_qmc_basics/oxygen_dimer/reference/O_dimer.py
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# describe optimization run
if scale==1.00: # use eqm. Jastrow for all bond lengths
opt = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = directory,
job = qmcjob,
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# describe DMC run
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'qmc',
path = directory,
job = qmcjob,
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3 changes: 3 additions & 0 deletions labs/lab2_qmc_basics/your_system/example.py
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# vmc run with qmcpack
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc',
path = my_project_name,
job = qmcjob,
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#linopt2.samples = 20480
#
#opt = generate_qmcpack(
# driver = 'legacy',
# identifier = 'opt',
# path = my_project_name,
# job = qmcjob,
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#sims.append(opt)
#
#qmc = generate_qmcpack(
# driver = 'legacy',
# identifier = 'qmc',
# path = my_project_name,
# job = qmcjob,
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2 changes: 2 additions & 0 deletions labs/lab4_condensed_matter/Be-16at-qmc.py
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# optimization run
opt = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = directory+'/opt-16at',
job = qmc_job,
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# DMC run
ntwists = kgrid[0]*kgrid[1]*kgrid[2]
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'dmc',
path = directory+'/dmc-16at_'+ks,
job = job(nodes=ntwists,minutes=20,threads=16,queue="qmcpack",app=qmcpack,queue="R.qmc"),
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2 changes: 2 additions & 0 deletions labs/lab4_condensed_matter/Be-2at-qmc.py
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# optimization run
opt = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = directory+'/opt',
job = qmc_job,
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# DMC run
ntwists = kgrid[0]*kgrid[1]*kgrid[2]
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'dmc',
path = directory+'/dmc_'+ks,
job = job(nodes=ntwists,hours=2,threads=16,queue="qmcpack",app=qmcpack,queue="R.qmc"),
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3 changes: 3 additions & 0 deletions labs/lab4_condensed_matter/graphene-final.py
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# optimization run
opt = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = directory+'/opt',
job = qmc_job,
Expand All @@ -160,6 +161,7 @@

# DMC run
qmc1 = generate_qmcpack(
driver = 'legacy',
identifier = 'dmc',
path = directory+'/dmc-smallmem',
job = qmc_job,
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# DMC run
qmc2 = generate_qmcpack(
driver = 'legacy',
identifier = 'dmc',
path = directory+'/dmc-largemem',
job = qmc_job,
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2 changes: 2 additions & 0 deletions labs/lab4_condensed_matter/graphene-loop-mesh.py
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# optimization run
opt = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = directory+'/opt',
job = qmc_job,
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for factor in factors:
fc = '{0:.2f}'.format(factor)
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc',
path = directory+'/vmc-factor-'+fc,
job = qmc_job,
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1 change: 1 addition & 0 deletions labs/lab4_condensed_matter/graphene-setup.py
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# optimization run
opt = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = directory+'/opt',
job = qmc_job,
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3 changes: 3 additions & 0 deletions labs/lab5_excited_states/optical.py
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)

opt = generate_qmcpack(
driver = 'legacy',
det_format = 'old',
identifier = 'opt',
path = 'opt',
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)

qmc_ground = generate_qmcpack(
driver = 'legacy',
det_format = 'old',
identifier = 'vmc',
path = 'vmc_ground',
Expand All @@ -142,6 +144,7 @@
)

qmc_optical = generate_qmcpack(
driver = 'legacy',
det_format = 'old',
identifier = 'vmc',
path = 'vmc_optical',
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4 changes: 4 additions & 0 deletions labs/lab5_excited_states/quasiparticle.py
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)

opt = generate_qmcpack(
driver = 'legacy',
det_format = 'old',
identifier = 'opt',
path = 'opt',
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)

qmc_ground = generate_qmcpack(
driver = 'legacy',
det_format = 'old',
identifier = 'vmc',
path = 'vmc_ground',
Expand All @@ -139,6 +141,7 @@
)

qmc_minus = generate_qmcpack(
driver = 'legacy',
det_format = 'old',
identifier = 'vmc',
path = 'vmc_-e',
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updet.size-=1

qmc_plus = generate_qmcpack(
driver = 'legacy',
det_format = 'old',
identifier = 'vmc',
path = 'vmc_+e',
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2 changes: 2 additions & 0 deletions nexus/examples/qmcpack/rsqmc_misc/H2O/H2O.py
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# QMC Optimization
opt = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = '.',
job = opt_job,
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# QMC VMC/DMC With Optimized Jastrow Parameters
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'dmc',
path = '.',
job = dmc_job,
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1 change: 1 addition & 0 deletions nexus/examples/qmcpack/rsqmc_misc/H2O_pyscf/h2o_ae_hf_vmc.py
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Expand Up @@ -39,6 +39,7 @@
)

qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc',
path = 'h2o_ae_hf',
job = job(cores=10),
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2 changes: 2 additions & 0 deletions nexus/examples/qmcpack/rsqmc_misc/LiH/LiH.py
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# QMC Optimization
opt = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = '.',
job = opt_job,
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# QMC VMC/DMC With Optimized Jastrow Parameters
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'dmc',
path = '.',
job = dmc_job,
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4 changes: 4 additions & 0 deletions nexus/examples/qmcpack/rsqmc_misc/O2_qp/o2_selci_vmc_dmc.py
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# optimize 2-body Jastrow
optJ2 = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = 'O_dimer/optJ2',
job = qmc_job,
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# optimize 3-body Jastrow
optJ3 = generate_qmcpack(
driver = 'legacy',
identifier = 'opt',
path = 'O_dimer/optJ3',
job = qmc_job,
Expand All @@ -123,6 +125,7 @@

# run VMC with QMCPACK
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc',
path = 'O_dimer/vmc',
job = qmc_job,
Expand All @@ -136,6 +139,7 @@

# run DMC with QMCPACK
qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'dmc',
path = 'O_dimer/dmc',
job = qmc_job,
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2 changes: 2 additions & 0 deletions nexus/examples/qmcpack/rsqmc_misc/c20/c20.py
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# input format selector
input_type = 'basic',
# qmcpack input parameters
driver = 'legacy',
corrections = [],
jastrows = [('J1','bspline',8,6), # 1 body bspline jastrow
('J2','bspline',8,8)], # 2 body bspline jastrow
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# input format selector
input_type = 'basic',
# qmcpack input parameters
driver = 'legacy',
corrections = [], # no finite size corrections
jastrows = [], # overwritten from opt
calculations = [ # qmcpack input parameters for qmc
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1 change: 1 addition & 0 deletions nexus/examples/qmcpack/rsqmc_misc/diamond/diamond.py
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Expand Up @@ -52,6 +52,7 @@
)

qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc',
path = 'diamond/vmc',
job = job(cores=16,threads=4,app='qmcpack'),
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1 change: 1 addition & 0 deletions nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond.py
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)

qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc_1rdm_noJ',
path = 'vmc_1rdm_noJ',
job = job(cores=3,app='qmcpack_complex',hours=1),
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2 changes: 2 additions & 0 deletions nexus/examples/qmcpack/rsqmc_misc/diamond_lowdin/diamond_spin.py
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qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc_1rdm_noJ',
path = 'vmc_1rdm_noJ',
job = job(cores=3,app='qmcpack_complex',hours=1),
Expand All @@ -157,6 +158,7 @@
)

qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc_1rdm_down_noJ',
path = 'vmc_1rdm_down_noJ',
job = job(cores=3,app='qmcpack_complex',hours=1),
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1 change: 1 addition & 0 deletions nexus/examples/qmcpack/rsqmc_misc/diamond_pyscf/diamond_pp_dft_gamma.py
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)

qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc',
path = 'diamond_pp_dft_gamma',
job = job(cores=16),
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1 change: 1 addition & 0 deletions nexus/examples/qmcpack/rsqmc_misc/diamond_radial_density/diamond_spin.py
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qmc = generate_qmcpack(
driver = 'legacy',
identifier = 'vmc',
path = 'vmc',
job = job(cores=3,app='qmcpack_complex',hours=1),
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3 changes: 3 additions & 0 deletions nexus/examples/qmcpack/rsqmc_misc/estimators/iron_ldaU_dmc.py
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Expand Up @@ -94,6 +94,7 @@
)

optJ12 = generate_qmcpack(
driver = 'legacy',
identifier = 'optJ12',
path = basepath + 'optJ12',
job = job(cores=16,threads=4,app='qmcpack'),
Expand All @@ -116,6 +117,7 @@

J3_rcut = system.structure.rwigner()
optJ123 = generate_qmcpack(
driver = 'legacy',
identifier = 'optJ123',
path = basepath + 'optJ123',
job = job(cores=16,threads=4,app='qmcpack'),
Expand Down Expand Up @@ -182,6 +184,7 @@
# Finally, note that for large numbers of blocks, the stat.h5 file's disk footprint can get considerably large.
# This is especially true for dense grids, say spindensity with (300x300x300).
qmc = generate_qmcpack(
driver = 'legacy',
#skip_submit = True,
identifier = 'qmc',
path = basepath + 'qmc',
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2 changes: 2 additions & 0 deletions nexus/examples/qmcpack/rsqmc_misc/excited/vmc.py
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Expand Up @@ -84,6 +84,7 @@
)

qmc = generate_qmcpack(
driver = 'legacy',
det_format = 'old',
identifier = 'vmc',
path = 'diamond/vmc',
Expand All @@ -107,6 +108,7 @@
)

qmc_optical = generate_qmcpack(
driver = 'legacy',
det_format = 'old',
identifier = 'vmc',
path = 'diamond/vmc_optical',
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