H1s-HF-LDA 実行例

help出力 H1s-HF-LDA.py --help


Usage: Variables in () are optional
  (i) python H1s-HF-LDA.py mode Z ka Ne
      mode: combination of the following key characters
               d: debug mode, plot fundamental graphs
               v: add variational calculations
               e: output based on energy (default: based on E 1s eigen value)
               k: sweep ka
               n: sweep Ne
               g : plot graph
     ex: python H1s-HF-LDA.py nvg 1.0 1.0 1.0
     ex: python H1s-HF-LDA.py k 1.0 1.0 1.0

mode:  --help

Orbital: ka=1.0 Z=1.0 n=1 l=0 m=0
Ne:  1.0
Integration: Rmax= 20.0
   Rmax: epsR=0.0001  Rmaxinteg=9.210340371976182

Analytical solution
T(analytical) = 13.60537222162109 eV
U(analytical) = -27.21074444324218 eV
  Etotl(analytical) = -13.60537222162109 eV

Numerical integration
R(r) normalization check: 2pi * integ(r*r * Rr*2)dr =  0.9999999999999962

Usage: Variables in () are optional
  (i) python H1s-HF-LDA.py mode Z ka Ne
      mode: combination of the following key characters
               d: debug mode, plot fundamental graphs
               v: add variational calculations
               e: output based on energy (default: based on E 1s eigen value)
               k: sweep ka
               n: sweep Ne
               g : plot graph
     ex: python H1s-HF-LDA.py nvg 1.0 1.0 1.0
     ex: python H1s-HF-LDA.py k 1.0 1.0 1.0


D:\git\sphinx\tkProg\source\jsap_crystal\H1s-HF-LDA.py:7: UserWarning: A NumPy version >=1.23.5 and <2.3.0 is required for this version of SciPy (detected version 2.4.4)
  from scipy import integrate         # 数値積分関数 integrateを読み込む

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