Absorption
code overview
This code is the second half of the BSE code. It interpolates the coarse grid electronhole kernel onto the fine grid and then diagonalized the BSE equation. The output is the electronhole eigenfunctions and eigenvalues as well the absorption spectra.
Summary of input and output files
Required input files

absorption.inp
: Input parameters. 
WFN_fi
: Wavefunctions in unshifted fine grid (conduction and valence for momentum operator, conduction for velocity operator). 
WFNq_fi
: Wavefunctions in shifted fine grid (not needed for momentum operator, valence for velocity operator). 
WFN_co
: Wavefunctions on unshifted coarse grid. Must be the same as used for Kernel. 
eps0mat[.h5]
: Must be same as used in Kernel. The file has a.h5
extension if the code is compiled with HDF5 support (for specification, seeepsmat.h5.spec
). 
epsmat[.h5]
: Must be same as used in Kernel. The file has a.h5
extension if the code is compiled with HDF5 support (for specification, seeepsmat.h5.spec
). 
bsedmat
: BSE matrix elements in coarse grid, direct part. This should be generated with Kernel code using sameWFN_co
. 
bsexmat
: BSE exchange matrix elements. This should be generated with Kernel code using sameWFN_co
. 
bsemat.h5
: Includes data from both of above if compiled with HDF5 support. For specification, seebsemat.h5.spec
. Note that you can use thebsemat_hdf5_upgrade.py
utility to upgrade absemat.h5
file generated with BerkeleyGW prior to 1.2 (r6974).
Additional input

WFNq_co
: Coarse grid wavefunctions for Finite Q. 
eqp.dat
: A list of quasiparticle energy corrections for the bands inWFN_fi
. Used ifeqp_corrections
is set inabsorption.inp
. 
eqp_q.dat
: A list of quasiparticle energy corrections for the bands inWFNq_fi
. Used ifeqp_corrections
is set inabsorption.inp
. 
eqp_co.dat
: A list of quasiparticle energy corrections for the bands inWFN_co
. Used ifeqp_co_corrections
is set inabsorption.inp
.
Auxiliary files
The files below are output files from previous runs, and may be used as input to speed up calculations:

dtmat
: Transformation matrices, dcc/dvv use for interpolation between coarse and fine grid. This file must be consistent with yourbsedmat
andbsexmat
files and corresponding coarse and fine wavefunctions. Note: the file format fordtmat
was changed in BerkeleyGW 1.1.0 (r5961). 
vmtxel
: Optical matrix elements (velocity or momentum) between single particle states. 
epsdiag.dat
: Diagonal elements of dielectric matrix on the qgrid. Must be consistent withepsmat
andeps0mat
. 
eigenvalues.dat
: Contains electronhole eigenvalues and transition matrix elements.
Output files

eigenvalues.dat
: Has eigenvalues/transition matrix elements of eh states, eigenvalues in eV, matrix elements in atomic units. 
eigenvalues_noeh.dat
: As above but for noninteracting eh transitions, showing kpoint, bands, and spin for each. 
eigenvectors
: Has the excitonic wavefunctions in Bloch space: A^S_{vck}. 
absorption_eh.dat
: Dielectric function and density of excitonic states. There are four Columns: energy (in eV), \varepsilon_2, \varepsilon_1, and the DOS. The DOS is normalized, \int DOS(\omega)\,d\omega = 1. 
absorption_noeh.dat
: Noninteracting (RPA) dielectric function and joint density of states. There are four Columns: energy (in eV) , \varepsilon_2, \varepsilon_1, and the JDOS. The JDOS is normalized, \int JDOS(\omega)\,d\omega = 1. 
dvmat_norm.dat
: The norms of thedvv
overlap matrices between the valence band k on the fine grid and the closest kpoint on the coarse grid 
dcmat_norm.dat
: The norms of thedcc
overlap matrices between the conduction band k on the fine grid and the closest kpoint on the coarse grid 
eqp.dat
,eqp_q.dat
: Quasiparticle corrections forWFN_fi
andWFNq_fi
interpolated from the coarse grid ifeqp_co_corrections
is used. 
bandstructure.dat
: Same aseqp.dat
andeqp_q.dat
but in a format suitable for plotting as a bandstructure.
Tricks and hints

To optimize distribution of work among PEs, choose the number of PEs so that n_k n_c n_v in the fine grid is a multiple of the number of PEs. The parallelization is first done over over kpoints.

Check if the transformation matrices have norm close to 1! The norms are written to the files
dvmat_norm.dat
anddcmat_norm.dat
. 
Unfolding of irreducible BZ: if you want to skip the unfolding and use the set of kpoints in
WFN_fi
as a sampling of the whole BZ, specify theno_symmetries_*
options inabsorption.inp
. 
The
number_eigenvalues
keyword: using this keyword tells the code to store only the firstnumber_eigenvalues
eigenvalues/eigenvectors. So far, this option is implemented only with the ScaLAPACK diagonalization routines. 
Analyzing eigenvectors: we provide a tool called
summarize_eigenvectors
to read in and analyze eigenvectors for a group of exciton states. For specific states specified, it sums the total contribution from each kpoint. Please see the example inputsummarize_eigenvectors.inp
.