mirror of
https://gitlab.com/scemama/eplf
synced 2024-11-12 17:13:56 +01:00
47 lines
1.4 KiB
Python
47 lines
1.4 KiB
Python
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#!/usr/bin/env python
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import sys
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import common
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# Check command line
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try:
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x, filename, grid_type = sys.argv
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except ValueError:
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print "usage: "+sys.argv[0]+" filename grid_type"
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sys.exit(2)
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from ezfio import ezfio
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def main():
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ezfio.set_file(filename)
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file = open("%s_%s.cube"%(filename,grid_type),"w")
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print >>file, " Cube File"
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print >>file, filename, grid_type
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data = [ ezfio.nuclei_nucl_num ]+ezfio.grid_origin
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print >>file, "%5d%12.6f%12.6f%12.6f" % tuple(data)
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data = [ ezfio.grid_num_x, ezfio.grid_step_size[0],0.,0. ]
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print >>file, "%5d%12.6f%12.6f%12.6f" % tuple(data)
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data = [ ezfio.grid_num_y, 0., ezfio.grid_step_size[1],0. ]
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print >>file, "%5d%12.6f%12.6f%12.6f" % tuple(data)
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data = [ ezfio.grid_num_z, 0.,0., ezfio.grid_step_size[2] ]
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print >>file, "%5d%12.6f%12.6f%12.6f" % tuple(data)
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charge = ezfio.nuclei_nucl_charge
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coord = ezfio.nuclei_nucl_coord
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for i in range(ezfio.nuclei_nucl_num):
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data = [ charge[i], charge[i], coord[0][i], coord[1][i], coord[2][i] ]
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print >>file, "%5d%12.6f%12.6f%12.6f%12.6f" % tuple(data)
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data = getattr(ezfio,"grid_data_%s"%grid_type)
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for i in xrange(0,ezfio.grid_num_x):
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for j in xrange(0,ezfio.grid_num_y):
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for k in xrange(0,ezfio.grid_num_z,6):
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for l in xrange(k,min(ezfio.grid_num_z,k+6)):
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file.write (" %12.5E"%data[l][j][i])
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file.write ("\n")
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file.close()
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main()
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