pw1d 実行例
help出力 pw1d.py --help
Error: Invalid mode [--help]
Usage: Variables in () are optional
python pw1d.py
python pw1d.py (ft a na pottype bwidth bpot)
python pw1d.py (band a na pottype bwidth bpot nG kmin kmax nk)
python pw1d.py (wf a na pottype bwidth bpot nG kw iLevel xwmin xwmax nxw)
pottype: rect|gauss
ex: python pw1d.py ft 5.4064 64 rect 0.5 10.0
ex: python pw1d.py band 5.4064 64 rect 0.5 10.0 3 -0.5 0.5 21
ex: python pw1d.py wf 5.4064 64 rect 0.5 10.0 3 0.0 0 0.0 16.2192 101
D:\git\sphinx\tkProg\source\cms\pw1d.py:395: SyntaxWarning: invalid escape sequence '\P'
ax2.plot(xplot, ywf.real, linewidth = 1.5, label = "$\Psi$(real)")
D:\git\sphinx\tkProg\source\cms\pw1d.py:396: SyntaxWarning: invalid escape sequence '\P'
ax2.plot(xplot, ywf.imag, linewidth = 1.5, label = "$\Psi$(imaginary)")
D:\git\sphinx\tkProg\source\cms\pw1d.py:397: SyntaxWarning: invalid escape sequence '\P'
ax2.plot(xplot, charge, linewidth = 0.5, label = "|$\Psi$|$^2$")
D:\git\sphinx\tkProg\source\cms\pw1d.py:402: SyntaxWarning: invalid escape sequence '\A'
ax2.set_xlabel("$x$ ($\AA$)", fontsize = fontsize)
D:\git\sphinx\tkProg\source\cms\pw1d.py:403: SyntaxWarning: invalid escape sequence '\P'
ax2.set_ylabel("$\Psi$", fontsize = fontsize)
D:\git\sphinx\tkProg\source\cms\pw1d.py:491: SyntaxWarning: invalid escape sequence '\p'
ax1.set_xlabel("k ($\pi$/a)", fontsize = fontsize)
D:\git\sphinx\tkProg\source\cms\pw1d.py:534: SyntaxWarning: invalid escape sequence '\A'
ax1.set_xlabel("x ($\AA$)", fontsize = fontsize)
生成されたデータファイル
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