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omit el-ph interpolation in case of impurity only

This commit is contained in:
Joshua Leveillee 2022-02-25 13:20:11 -06:00
parent 543a5f8bcb
commit 823464c930
2 changed files with 10 additions and 2 deletions
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9
EPW/src/ephwann_shuffle.f90
View File

@ -39,7 +39,7 @@
!!!!!
!omegamin, omegamax, omegastep, mob_nfreq
omegamin, omegamax, omegastep, mob_nfreq, &
impurity_g, impurity_prtgkk, lscreen_imp
impurity_g, impurity_prtgkk, lscreen_imp, imp_only
!!!!!
USE control_flags, ONLY : iverbosity
USE noncollin_module, ONLY : noncolin
@ -1322,9 +1322,14 @@
! epmat : Wannier el and Wannier ph -> Wannier el and Bloch ph
! --------------------------------------------------------------
!
IF (.NOT. longrange) THEN
!!!!!
!IF (.NOT. longrange) THEN
! CALL ephwan2blochp(nmodes, xxq, irvec_g, ndegen_g, nrr_g, uf, epmatwef, nbndsub, nrr_k, dims, dims2)
!ENDIF
IF (.NOT. longrange .AND. .NOT. imp_only) THEN
CALL ephwan2blochp(nmodes, xxq, irvec_g, ndegen_g, nrr_g, uf, epmatwef, nbndsub, nrr_k, dims, dims2)
ENDIF
!!!!!
!
! Number of k points with a band on the Fermi surface
fermicount = 0

3
EPW/src/epw_readin.f90
View File

@ -911,6 +911,9 @@
WRITE(stdout, '(/,5x,a)') 'Error: degaussw must be > 0.0 eV when using including ionized impurity scattering'
CALL errore('epw_readin', 'Error: adaptive broadening not implemented yet with impurity scattering', 1)
ENDIF
IF (imp_only) THEN
WRITE(stdout, '(/,5x,a)') 'WARNING: imp_only = .TRUE., el-ph elements not interpolated, all set to 0.0d0'
ENDIF
!!!!!
! thickness and smearing width of the Fermi surface
! from eV to Ryd