#20 NL ghost testing broken for semicore/box

closed-fixed
NL calc (5)
8
2002-10-06
2002-10-05
No

When even a tiny box is added to a semicore potential,
the ghost testing fails.

Discussion

  • Eric J. Walter

    Eric J. Walter - 2002-10-06
    • status: open --> closed-fixed
     
  • Eric J. Walter

    Eric J. Walter - 2002-10-06

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    I fixed this today 10/6/02. This required many changes:
    1) adding a separate routine to apply the aug. op.
    2) calling ghostnl AT THE END of the run
    3) passing the fact that an orbital is a semicore state to
    ghostnl.f (so the 1st and 2nd excited local states are
    computed)

    I will have to test this thouroughly. -EJW

     

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