LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-06-20 04:02:20 +02:00
Code Issues Releases Wiki Activity

Added output of Fermi weights to output files

Browse Source 
Fermi weights are output next to eigenvalues. They will be needed
for the calculation of the KS density matrix in the charge
self-consistency implementation.
This commit is contained in:
Oleg E. Peil 2015-11-19 16:06:25 +01:00
parent b85b62d693
commit f544825684
1 changed files with 2 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
python/vasp/plotools.py
View File

@ -282,7 +282,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
f.write(" %i %i\n"%(ib1, ib2))
for ib in xrange(ib1, ib2 + 1):
eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
f.write("%15.7f\n"%(eigv_ef))
f_weight = el_struct.ferw[isp, ik, ib]
f.write("%13.8f %12.7f\n"%(eigv_ef, f_weight))
# Projected shells
f.write("# Projected shells\n")