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script:gettotaldensity 2009/02/01 00:48 — 現在
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-====== gettotaldensity ====== 
- 
-<code python> 
-#!/usr/bin/env python 
-import string 
-from math import log10 
-from optparse import OptionParser 
- 
-from Dacapo import Dacapo 
-from ASE.IO.Cube import WriteCube 
- 
-cmd = OptionParser(usage = '%prog input_nc_file output_cube_file') 
- 
-(opt, argv) = cmd.parse_args() 
- 
-if len(argv) != 2: 
-    cmd.print_help() 
-    raise SystemExit 
- 
-ncfile = argv[0] 
-cubefile = argv[1] 
-basename = string.split(cubefile, '.cube') 
- 
-model = Dacapo.ReadAtoms(ncfile) 
-calculator = model.GetCalculator() 
- 
-if not calculator.GetSpinPolarized(): 
-  filename_total= basename[0] + '.cube' 
-else: 
-  filename_total= basename[0] + '_total.cube' 
-  filename_diff= basename[0] + '_diff.cube' 
-  filename_spin0= basename[0] + '_spin0.cube' 
-  filename_spin1= basename[0] + '_spin1.cube' 
-  density0 = calculator.GetDensityArray(spin = 0) 
-  density1 = calculator.GetDensityArray(spin = 1) 
-  WriteCube(model, density0, filename_spin0) 
-  WriteCube(model, density1, filename_spin1) 
-  diff = density1 - density0 
-  WriteCube(model, diff, filename_diff) 
- 
-density = calculator.GetDensityArray() 
-WriteCube(model, density, filename_total) 
-</code> 
-===== Usage ===== 
-<code sh> 
-$ gettotaldensity  
-usage: gettotaldensity input_nc_file output_cube_file 
- 
-options: 
-  -h, --help  show this help message and exit 
-$  
-</code> 
- 
script/gettotaldensity.1233416918.txt.gz · 最終更新: 2009/02/01 00:48 by kimi
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