Merge pull request #1 from jaemolim/Marianetti_bugfix

bug fixes for Marianetti in wann_omega and wann_domega
VVitale · Oct 5, 2018 · 45d8efe · 45d8efe
2 parents 72911b6 + ddd5aad
commit 45d8efe
Showing 1 changed file with 6 additions and 6 deletions.
diff --git a/src/wannierise.F90 b/src/wannierise.F90
@@ -1896,12 +1896,12 @@ subroutine wann_omega(csheet,sheet,rave,r2ave,rave2,wann_spread)
 
           call comms_allreduce(wann_spread%om_nu,1,'SUM')
 
-          do n=1, slwf_num
-            wann_spread%om_nu = wann_spread%om_nu + lambda_loc * sum(ccentres_cart(n,:)**2)
-          end do
-
           wann_spread%om_nu = wann_spread%om_nu / real(num_kpts,dp)
 
+          do n=1, sel_loc_num
+            wann_spread%om_nu = wann_spread%om_nu + lambdai * sum(ccentres_cart(n,:)**2)
+          end do
+
        end if
 
        wann_spread%om_tot = wann_spread%om_iod + wann_spread%om_d + wann_spread%om_nu
@@ -2097,8 +2097,8 @@ subroutine wann_domega(csheet,sheet,rave,cdodq)
                               - ( crt(m,n) * ln_tmp_loc(n,nn,nkp_loc)  &
                               + conjg( crt(n,m) * ln_tmp_loc(m,nn,nkp_loc) ) ) &
                               * cmplx(0.0_dp,-0.5_dp,kind=dp)
-                         cdodq_loc(m,n,nkp_loc) = cdodq_loc(m,n,nkp_loc) &
-                              - ( crt(m,n) * rnkb_loc(n,nn,nkp_loc) + conjg(crt(n,m) &
+                         cdodq_loc(m,n,nkp_loc) = cdodq_loc(m,n,nkp_loc) - wb(nn) &
+                              * ( crt(m,n) * rnkb_loc(n,nn,nkp_loc) + conjg(crt(n,m) &
                               * rnkb_loc(m,nn,nkp_loc) ) ) &
                               * cmplx(0.0_dp,-0.5_dp,kind=dp)
                          if (slwf_constrain) then