mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-03 18:05:59 +02:00
43 lines
848 B
Python
Executable File
43 lines
848 B
Python
Executable File
#!/usr/bin/env python2
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import os
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import sys
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sys.path = [ os.environ["QP_ROOT"]+"/install/EZFIO/Python" ] + sys.path
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from ezfio import ezfio
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filename = sys.argv[1]
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if filename == '-q': filename = sys.argv[2]
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ezfio.set_filename(filename)
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if ezfio.pseudo_do_pseudo:
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if '-q' in sys.argv:
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print 0
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sys.exit(0)
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print "I will not set frozen core with pseudopotentials."
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sys.exit(0)
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nb = 0
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for charge in ezfio.nuclei_nucl_charge:
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if charge < 5:
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pass
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elif charge < 13:
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nb += 1
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else:
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nb += 5
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mo_tot_num = ezfio.mo_basis_mo_tot_num
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if len(sys.argv)>2:
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if '-q' in sys.argv:
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print nb
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sys.exit(0)
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if nb == 0:
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os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) )
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else:
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os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )
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