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flexible-atomic-code / fac

FAC - Flexible Atomic Code by Ming Feng Gu
GNU General Public License v3.0
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WaveFuncTable #699

Open zhaojingyan3 opened 2 months ago

zhaojingyan3 commented 2 months ago

There are 6 columns in the output file of WaveFuncTable.What do they mean respectively?

mfgu commented 2 months ago

for bound orbitals, these are

  1. index
  2. Vc(r)*r the analytic part of the central potential
  3. U(r)*r the numerical part,. column 2+3 are the total central potential
  4. large component of the wavefunction
  5. small component of the wavefunction

for continuum orbitals, see post #487

mfgu commented 2 months ago

sorry, column 2 is radius. the rest follows.