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Nexus: better error handling for bad Jastrow requests #3554

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merged 2 commits into from
Oct 23, 2021
Merged

Nexus: better error handling for bad Jastrow requests #3554

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nexus: better error handling for bad Jastrow requests
jtkrogel Oct 22, 2021
537802b
Merge branch 'develop' into nx_ws21_fix2
ye-luo Oct 22, 2021
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12 changes: 12 additions & 0 deletions nexus/lib/qmcpack_input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5247,6 +5247,9 @@ def generate_jastrows_alt(

openbc = system.structure.is_open()

natoms = system.particles.count_ions()
nelec = system.particles.count_electrons()

jastrows = []
J2 |= J3
J1 |= J2
Expand All @@ -5256,6 +5259,9 @@ def generate_jastrows_alt(
#end if
rwigner = None
if J1:
if natoms<1:
QmcpackInput.class_error('One-body Jastrow (J1) requested, but no atoms are present','generate_jastrows_alt')
#end if
if J1_rcut is None:
if openbc:
J1_rcut = J1_rcut_open
Expand All @@ -5273,6 +5279,9 @@ def generate_jastrows_alt(
jastrows.append(J)
#end if
if J2:
if nelec<2:
QmcpackInput.class_error('Two-body Jastrow (J2) requested, but not enough electrons are present.\nElectrons required: 2 or more\nElectrons present: {}'.format(nelec),'generate_jastrows_alt')
#end if
if J2_rcut is None:
if openbc:
J2_rcut = J2_rcut_open
Expand All @@ -5290,6 +5299,9 @@ def generate_jastrows_alt(
jastrows.append(J)
#end if
if J3:
if natoms<1 or nelec<2:
QmcpackInput.class_error('Three-body Jastrow (J3) requested, but not enough particles are present.\nAtoms required: 1 or more\nElectrons required: 2 or more\nAtoms present: {}\nElectrons present: {}'.format(natoms,nelec),'generate_jastrows_alt')
#end if
if not openbc:
if rwigner is None:
rwigner = system.structure.rwigner(1)
Expand Down