mirror of https://gitlab.com/QEF/q-e.git
35 lines
1017 B
Python
35 lines
1017 B
Python
#
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# Post-processing script QE --> EPW
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# 14/07/2015 - Samuel Ponce
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#
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import numpy as np
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import os
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# Enter the number of irr. q-points
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user_input = raw_input('Enter the prefix used for PH calculations (e.g. diam)\n')
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prefix = str(user_input)
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# Enter the number of irr. q-points
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user_input = raw_input('Enter the number of irreducible q-points\n')
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nqpt = user_input
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try:
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nqpt = int(user_input)
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except ValueError:
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raise Exception('The value you enter is not an integer!')
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for iqpt in np.arange(1,nqpt+1):
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label = str(iqpt)
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os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix+'.dyn_q'+label+'.xml')
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if (iqpt == 1):
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os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
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os.system('cp -r _ph0/'+prefix+'.phsave save/')
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os.system('cp si.dyn0 si.dyn0.xml')
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os.system('cp si.fc.xml save/ifc.q2r.xml')
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else:
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os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q'+label)
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os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*' )
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