JDFTx  1.2.1
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wavefunction

Syntax:

wavefunction lcao
       | random
       | read <filename> [<nBandsOld>] [<EcutOld>]
       | read-rs <filename-pattern> [<nBandsOld>] [<NxOld>] [<NyOld>] [<NzOld>]

Description:

Wavefunction initialization: use atomic orbitals (default), randomize or read from files:

  • read expects <filename> to point to a single file with fourier-space G-sphere wavefunctions.
  • read-rs expects <filename> to be a printf format with 2 %d's, the first for state index and the second for band. Each 'column' will be loaded from a separate file accordingly. For spinor wavefunctions, each spinor component has a separate second index, so that the first band is read from 0 and 1, the second one from 2 and 3 and so on.
  • <nBandsOld> can be used to specify a wavefunction which has different bands extra bands will be discarded, unspecified bands will be randomized and orthogonalized. Reminder: nBandsOlds for fillings file is specified separately in elec-initial-fillings. Default: 0 => old and current nBands must match exactly.
  • <EcutOld> can be used to specify a wavefunction with different planewave cutoff. The wavefunction will be appropriately up/down-sampled in Fourier space. Default: 0.0 => old and current Ecut must match exactly.
  • <N*old> specify fftbox dimensions of the input data when reading real-space wavefunctions. The wavefunction will be appropriately up/down-sampled in Fourier space. Default: 0 => old and current fftbox must match exactly.

Properties:

Requires:     (None)

Forbids:     initial-state

Allow multiple:    no

Default:     (None)

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