Draft: Updates to Allen-Heine-Cardona calculation
The only change to the non-AHC part is the initialization of image parallelization.
Currently, image parallelization distributes workload considering the symmetry of q points, which is useful for DFPT.
But, in el-ph-only calculations (trans=.false.), workload is the same for all q points.
Hence, I added an option assume_equal_load
to the subroutine image_q_irr
.
Changes on the AHC part
- Allow using irreducible q grid in AHC calculation: need
use_irr_q = .true.
in postahc.x input. - Reduce omega_zero_cutoff
- Read xml file in postahc.x
- q point parallelization in postahc.x
- Add AHC window to postahc.f90. New input parameters: ahc_win_min, ahc_win_max
- Allow truncation of Debye-Waller self-energy. Replace
skip_upperfan
in previous versions byskip_upper
. - Update postahc.x test-suite.
- Output unit changed from Ry to eV.
- nbnd for nscf changed from 12 to 9 to avoid gauge dependence (band 9 and 10 are always nondegenerate, while band 12 and 13 is degenerate at some k)