mirror of https://github.com/QMCPACK/qmcpack.git
Merge pull request #246 from jtkrogel/dev
nexus: fix for net_spin="low" in generate_physical_system
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commit
bc13815d17
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@ -694,7 +694,9 @@ def generate_physical_system(**kwargs):
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if extensive:
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if extensive:
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ncells = int(round(structure.volume()/folded_structure.volume()))
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ncells = int(round(structure.volume()/folded_structure.volume()))
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net_charge = ncells*net_charge
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net_charge = ncells*net_charge
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net_spin = ncells*net_spin
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if not isinstance(net_spin,str):
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net_spin = ncells*net_spin
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#end if
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#end if
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#end if
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if tiled_spin!=None:
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if tiled_spin!=None:
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net_spin = tiled_spin
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net_spin = tiled_spin
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@ -5387,6 +5387,9 @@ def generate_crystal_structure(lattice=None,cell=None,centering=None,
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if kgrid!=None:
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if kgrid!=None:
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structure.add_kmesh(kgrid,kshift)
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structure.add_kmesh(kgrid,kshift)
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#end if
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#end if
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if tiling!=None:
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structure = structure.tile(tiling)
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#end if
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return structure
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return structure
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#end if
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#end if
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