bgw-params

Syntax:

bgw-params <key1> <value1> <key2> <value2> ...

Description:

Control BGW output. Possible keys and value types are:

• blockSize : Block size for ScaLAPACK diagonalization (default: 32)
• clusterSize : Maximum eigenvalue cluster size to allocate extra ScaLAPACK workspace for (default: 10)
• Ecut_rALDA : KE cutoff in hartrees for rALDA polarizability output (default: 0; set non-zero to enable)
• EcutChiFluid : KE cutoff in hartrees for fluid polarizability output (default: 0; set non-zero to enable)
• elecOnly : Whether fluid polarizability output should only include electronic response (default: true)
• freqBroaden_eV : Broadening (imaginary part) of real frequency grid in eV (default: 0.1)
• freqNimag : Number of imaginary frequencies (default: 25)
• freqPlasma : Plasma frequency in Hartrees used in GW imaginary frequency grid (default: 1.), set to zero for RPA frequency grid
• freqReMax_eV : Maximum real frequency in eV (default: 30.)
• freqReStep_eV : Real frequency grid spacing in eV (default: 1.)
• kernelSym_rALDA: Kernel symmetrization for rALDA if true, and wavevector symmetrization if false (default)
• kFcut_rALDA : kF cutoff (in 1/a0) for rALDA regularization (enabled if non-zero)
• nBandsDense : If non-zero, use a dense ScaLAPACK solver to calculate more bands
• nBandsV : If non-zero, number of bands for Vxc and Vxx output
• offDiagV : Whether to write off-diagonal matrix elements of Vxc and/or Vxx (default: no)
• q0 : Zero wavevector replacement to be used for polarizability output (default: (0,0,0))
• rpaExx : Whether to compute RPA-consistent exact-exchange energy (default: no)
• saveVxc : Whether to write exchange-correlation matrix elements (default: yes)
• saveVxx : Whether to write exact-exchange matrix elements (default: no)

Any number of these key-value pairs may be specified in any order.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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