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| ab_initio:波動関数 2009/02/01 00:58 | — 現在 | ||
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| ライン 1: | ライン 1: | ||
| - | ====== 波動関数 ====== | ||
| - | |||
| - | <code> | ||
| - | [kimi@ssp1 ncfiles]$ ./getwfs | ||
| - | usage: getwfs [-w] input_nc_file output_file_prefix | ||
| - | |||
| - | options: | ||
| - | -h, --help show this help message and exit | ||
| - | -w, --wavefunction create xyz format files for all wavefunctions | ||
| - | |||
| - | [kimi@ssp1 ncfiles]$ cat ./getdensity ./getwfs | ||
| - | #!/usr/bin/env python | ||
| - | from math import log10 | ||
| - | from optparse import OptionParser | ||
| - | |||
| - | from Dacapo import Dacapo | ||
| - | from ASE.IO.Cube import WriteCube | ||
| - | |||
| - | cmd = OptionParser(usage = '%prog [-w] input_nc_file output_file_prefix') | ||
| - | cmd.add_option('-w', '--wavefunction', action = "store_true", default = False, | ||
| - | help = 'create xyz format files for all wavefunctions') | ||
| - | |||
| - | |||
| - | (opt, argv) = cmd.parse_args() | ||
| - | |||
| - | if len(argv) != 2: | ||
| - | cmd.print_help() | ||
| - | raise SystemExit | ||
| - | |||
| - | ncfile = argv[0] | ||
| - | cubefileprefix = argv[1] | ||
| - | |||
| - | model = Dacapo.ReadAtoms(ncfile) | ||
| - | calculator = model.GetCalculator() | ||
| - | |||
| - | if opt.wavefunction is not True: | ||
| - | density = calculator.GetDensityArray() | ||
| - | cubefile = '%s.xyz' % cubefileprefix | ||
| - | WriteCube(model, density, cubefile) | ||
| - | else: | ||
| - | NumberOfBands = calculator.GetNumberOfBands() | ||
| - | NumberOfKpoints = len(calculator.GetIBZKPoints()) | ||
| - | isSpinPolarized = calculator.GetSpinPolarized() | ||
| - | if (isSpinPolarized): | ||
| - | NumberOfSpins = 2 | ||
| - | else: | ||
| - | NumberOfSpins = 1 | ||
| - | |||
| - | for nband in range(NumberOfBands): | ||
| - | for nkpt in range(NumberOfKpoints): | ||
| - | for nspin in range(NumberOfSpins): | ||
| - | cubefile = '%s' % cubefileprefix | ||
| - | fmts = '%%0%dd' % (log10(NumberOfBands) + 1) | ||
| - | cubefile += fmts % nband | ||
| - | if (NumberOfKpoints > 1): | ||
| - | fmts = 'k%%0%dd' % (log10(NumberOfKpoints) + 1) | ||
| - | cubefile += fmts % nkpt | ||
| - | if (NumberOfSpins > 1): | ||
| - | cubefile += 's%1d' % nspin | ||
| - | cubefile += '.cube' | ||
| - | print cubefile | ||
| - | wf = calculator.GetWaveFunctionArray(band = nband, | ||
| - | kpt = nkpt, | ||
| - | spin = nspin) | ||
| - | WriteCube(model, wf, cubefile) | ||
| - | |||
| - | |||
| - | [kimi@ssp1 ncfiles]$ | ||
| - | </code> | ||
