mirror of https://github.com/QMCPACK/qmcpack.git
small fixes
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6408 e5b18d87-469d-4833-9cc0-8cdfa06e9491
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@ -1159,7 +1159,7 @@ class Supercomputer(Machine):
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job.run_options.add(n='-n '+str(job.processes))
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#end if
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if 'd' in self.aprun_options and job.threads>1:
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job.run_options.add('-d '+str(job.threads))
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job.run_options.add(d='-d '+str(job.threads))
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#end if
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if 'N' in self.aprun_options and job.processes_per_node!=None:
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job.run_options.add(N='-N '+str(job.processes_per_node))
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@ -1317,6 +1317,7 @@ def generate_scf_input(prefix = 'pwscf',
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outdir = 'pwscf_output',
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input_dft = None,
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exx_fraction = None,
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exxdiv_treatment = None,
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ecut = 200.,
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ecutrho = None,
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ecutfock = None,
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@ -1413,6 +1414,9 @@ def generate_scf_input(prefix = 'pwscf',
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if exx_fraction!=None:
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pw.system.exx_fraction = exx_fraction
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#end if
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if exxdiv_treatment!=None:
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pw.system.exxdiv_treatment = exxdiv_treatment
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#end if
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if ecutfock!=None:
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pw.system.ecutfock = ecutfock
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#end if
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