mirror of https://gitlab.com/QEF/q-e.git
parent
8a1ccac74f
commit
40cb01a6a4
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@ -1,4 +1,4 @@
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#!/usr/bin/gnuplot
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#!/usr/bin/env gnuplot
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#
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#
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set term post color solid enh
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set term post color solid enh
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set out 'project_chainH2_onto_H2.ps'
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set out 'project_chainH2_onto_H2.ps'
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@ -1,5 +1,3 @@
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#!/bin/bash
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#
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# Copyright (C) 2001 Quantum ESPRESSO
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# Copyright (C) 2001 Quantum ESPRESSO
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#
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#
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# This program is free software; you can redistribute it and/or
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# This program is free software; you can redistribute it and/or
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@ -29,6 +29,6 @@ for iqpt in np.arange(1,nqpt+1):
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os.system('cp si.fc.xml save/ifc.q2r.xml')
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os.system('cp si.fc.xml save/ifc.q2r.xml')
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else:
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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('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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os.system('rm -f _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*')
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@ -27,5 +27,5 @@ for iqpt in np.arange(1,nqpt+1):
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os.system('cp -r _ph0/'+prefix+'.phsave save/')
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os.system('cp -r _ph0/'+prefix+'.phsave save/')
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else:
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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('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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os.system('rm -f _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*')
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@ -1,5 +1,3 @@
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#!/bin/sh
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&control
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&control
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calculation='scf',
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calculation='scf',
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/
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/
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#!/bin/sh
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&control
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&control
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calculation='scf',
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calculation='scf',
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/
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/
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