reorthogonalize-orbitals

Syntax:

reorthogonalize-orbitals [<interval=20>] [<threshold>=1.5]

Description:

Every <interval> electronic steps, re-orthogonalize analytically-continued orbitals if the condition number of their overlap matrix crosses <threshold>. Set <interval> = 0 to disable this check.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:

reorthogonalize-orbitals 20 1.5

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