From 823464c930063e8a68440ad76d078fb781c4f8fd Mon Sep 17 00:00:00 2001 From: Joshua Leveillee Date: Fri, 25 Feb 2022 13:20:11 -0600 Subject: [PATCH] omit el-ph interpolation in case of impurity only --- EPW/src/ephwann_shuffle.f90 | 9 +++++++-- EPW/src/epw_readin.f90 | 3 +++ 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/EPW/src/ephwann_shuffle.f90 b/EPW/src/ephwann_shuffle.f90 index 1da42f80c..44f1b58e4 100644 --- a/EPW/src/ephwann_shuffle.f90 +++ b/EPW/src/ephwann_shuffle.f90 @@ -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 diff --git a/EPW/src/epw_readin.f90 b/EPW/src/epw_readin.f90 index 201849106..cb49f9900 100644 --- a/EPW/src/epw_readin.f90 +++ b/EPW/src/epw_readin.f90 @@ -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