I realized jdftx was going to take some effort and I wanted some
initial results so I took the CO example and an old serial install of
espresso ( I copied it over from old machine without rebuild lol )
and duplicated the water example although geometry is not optimized.
After some initial apparent success ( plausible output without crashes)
I tried to include the coupling beyond TDA and remove the hdf5 output.
Leaving in full_bse but removing the hdf5 thing and extended_kernel
appears to run. I changed the polarization as an initial run claimed something
about zero oscillator strength and wasn't sure about geometry :)
fwiw, I found this recent work for comparison in 10ev range for H2O,
Right now anyway I have the eh and noeh output to play with will try
to check cross section at some point :)
cat absorption.inp
diagonalization
number_val_bands_coarse 4
number_val_bands_fine 4
number_cond_bands_coarse 32
number_cond_bands_fine 32
no_symmetries_coarse_grid
no_symmetries_fine_grid
no_symmetries_shifted_grid
screening_semiconductor
cell_box_truncation
use_momentum
polarization 1.0 0.0 0.0
gaussian_broadening
energy_resolution 0.15
skip_interpolation
full_bse
#extended_kernel
#dont_use_hdf5_output
eqp_corrections
write_eigenvectors -1