BerkeleyGW
Name BerkeleyGW_CalcDipoleMtxels
Section Output::BerkeleyGW
Type logical
Default false
Whether to calculate dipole matrix elements, to be written in vmtxel.
This should be done when calculating WFN_fi for Bethe-Salpeter calculations
with light polarization in a finite direction. In that case, a shifted grid
WFNq_fi cannot be calculated, but we can instead use matrix elements of
$r$ in a more exact scheme. In absorption.inp, set read_vmtxel
and use_momentum. Specify the number of conduction and valence bands you will
use in BSE here with BerkeleyGW_VmtxelNumCondBands and BerkeleyGW_VmtxelNumValBands.
Name BerkeleyGW_CalcExchange
Section Output::BerkeleyGW
Type logical
Default false
Whether to calculate exchange matrix elements, to be written in x.dat.
These will be calculated anyway by BerkeleyGW Sigma, so this is useful
mainly for comparison and testing.
Name BerkeleyGW_Complex
Section Output::BerkeleyGW
Type logical
Default false
! Even when wavefunctions, density, and XC potential could be real in reciprocal space,
! they will be output as complex.
Name BerkeleyGW_NumberBands
Section Output::BerkeleyGW
Type integer
Default all states
Wavefunctions for bands up to this number will be output. Must be between <= number of states.
If < 1, no wavefunction file will be output.
Name BerkeleyGW_VmtxelNumCondBands
Section Output::BerkeleyGW
Type integer
Default 0
Number of conduction bands for which to calculate vmtxel, if you have set
BerkeleyGW_CalcDipoleMtxels = yes. This should be equal to the number to be
used in BSE.
Name BerkeleyGW_VmtxelNumValBands
Section Output::BerkeleyGW
Type integer
Default 0
Number of valence bands for which to calculate vmtxel, if you have set
BerkeleyGW_CalcDipoleMtxels = yes. This should be equal to the number to be
used in BSE.
Name BerkeleyGW_VmtxelPolarization
Section Output::BerkeleyGW
Type block
Default (1, 0, 0)
Polarization, i.e. direction vector, for which to calculate vmtxel, if you have set
BerkeleyGW_CalcDipoleMtxels = yes. May not have any component in a periodic direction.
The vector will be normalized.
Name BerkeleyGW_Vxc_diag_nmax
Section Output::BerkeleyGW
Type integer
Default nst
Highest band for which to write diagonal exchange-correlation matrix elements. Must be between <= number of states.
If < 1, diagonals will be skipped.
Name BerkeleyGW_Vxc_diag_nmin
Section Output::BerkeleyGW
Type integer
Default 1
Lowest band for which to write diagonal exchange-correlation matrix elements. Must be <= number of states.
If < 1, diagonals will be skipped.
Name BerkeleyGW_Vxc_offdiag_nmax
Section Output::BerkeleyGW
Type integer
Default nst
Highest band for which to write off-diagonal exchange-correlation matrix elements. Must be <= number of states.
If < 1, off-diagonals will be skipped.
Name BerkeleyGW_Vxc_offdiag_nmin
Section Output::BerkeleyGW
Type integer
Default 1
Lowest band for which to write off-diagonal exchange-correlation matrix elements. Must be <= number of states.
If < 1, off-diagonals will be skipped.
Name BerkeleyGW_WFN_filename
Section Output::BerkeleyGW
Type string
Default WFN
Filename for the wavefunctions.