yw-choi / qe_unfolding Goto Github PK

Hi I am a new user to QE. I am having problem creating the unfold.x file in quantum espresso. Please hel.

Not really an issue I suppose depending on the compiler and QE version it won't happen.
In line 171 I had to change to:

 wnk(ibnd-first_band+1, ik) = wnk(ibnd-first_band+1, ik) + sum(filter(1:npw) * dble(dconjg(evc(i1:i2,ibnd)) &
          *evc(i1:i2,ibnd)))

with continuation character otherwise an error was thrown.
Later when compiling I had bunch of undefined references. Then I looked for all *.a files in my QE-6.8 compilation and I added these ones on Makefile QEOBJS to solve the problem:
$(TOPDIR)/upflib/libupf.a $(TOPDIR)/MBD/libmbd.a $(TOPDIR)/XClib/xc_lib.a

Maybe this helps someone else and may trigger changes for future version.