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plugin_omega

C-side Documentation

DEBUG (PLUGIN_OMEGA)

The amount of information printed to the output file

  • Type: integer
  • Default: 0
DFT_FUNCTIONAL (PLUGIN_OMEGA)

The Omega functional selected for this procedure

  • Type: string
  • Default: No Default
OMEGA_BRACKET_ALPHA (PLUGIN_OMEGA)

Multiplier to use to backet omega (>1)

  • Type: double
  • Default: 2.0
OMEGA_CONVERGE (PLUGIN_OMEGA)

Convergence threshold for omega, 10^-thresh. See the note at the beginning of Section ref{keywords}.

OMEGA_GUESS (PLUGIN_OMEGA)

Procedure used to guess initial omega

  • Type: string
  • Possible Values: HOMO_SIZE, DEFAULT
  • Default: HOMO_SIZE
OMEGA_GUESS_A (PLUGIN_OMEGA)

a in w_0^-1 = a <R>_HOMO + b

  • Type: double
  • Default: 2.0
OMEGA_GUESS_B (PLUGIN_OMEGA)

b in w_0^-1 = a <R>_HOMO + b

  • Type: double
  • Default: 0.0
OMEGA_GUESS_INTERPOLATE (PLUGIN_OMEGA)

Interpolate Fock matrices at omega steps?

OMEGA_MAXITER (PLUGIN_OMEGA)

Maximum number of omega iterations to perform

  • Type: integer
  • Default: 30
OMEGA_PROCEDURE (PLUGIN_OMEGA)

The Omega optimization procedure

  • Type: string
  • Possible Values: IP
  • Default: IP
OMEGA_ROOT_ALGORITHM (PLUGIN_OMEGA)

The Omega optimization root-finding algorithm

  • Type: string
  • Possible Values: BISECTION, REGULA_FALSI, REGULA_FALSI2, REGULA_FALSI3, BRENT
  • Default: REGULA_FALSI3
PRINT (PLUGIN_OMEGA)

The amount of information printed to the output file

  • Type: integer
  • Default: 1

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