Merge branch 'ef_shift_merge' into 'develop'

Small changes to efermi_shift

See merge request QEF/q-e!1558

HP/src/hp_solve_linear_system.f90

@@ -166,7 +166,6 @@ SUBROUTINE hp_solve_linear_system (na, iq)
      ALLOCATE (ldoss(dffts%nnr, nspin_mag))
      ALLOCATE (becsum1 ( (nhm * (nhm + 1))/2, nat, nspin_mag))
      CALL localdos (ldos, ldoss, becsum1, dos_ef)
-     becsum1 = becsum1 * 2 ! because ef_shift adds 0.5 * becsum1 to dbecsum
      IF (.NOT.okpaw) DEALLOCATE (becsum1)
   ENDIF
   !

LR_Modules/efermi_shift.f90

@@ -81,6 +81,7 @@ SUBROUTINE ef_shift (npert, dos_ef, ldos, drhoscf, dbecsum, becsum1, irr, sym_de
   !
   call start_clock ('ef_shift')
   !
+  ! This routine is used only at q=Gamma where the dimension of irrep never exceeds 3
   IF (npert > 3) CALL errore("ef_shift", "npert exceeds 3", 1)
   !
   ! determines Fermi energy shift (such that each pertubation is neutral)
@@ -118,7 +119,7 @@ SUBROUTINE ef_shift (npert, dos_ef, ldos, drhoscf, dbecsum, becsum1, irr, sym_de
   IF (PRESENT(dbecsum) .AND. PRESENT(becsum1)) THEN
      DO ipert = 1, npert
         dbecsum(:,:,:,ipert) = dbecsum(:,:,:,ipert) &
-           + def(ipert) * CMPLX(becsum1(:,:,:)*0.5_DP, 0.0_DP, KIND=DP)
+           + def(ipert) * CMPLX(becsum1(:,:,:), 0.0_DP, KIND=DP)
      ENDDO
   ENDIF
   !
@@ -179,6 +180,7 @@ SUBROUTINE ef_shift_wfc(npert, ldoss, drhoscf)
   !
   call start_clock ('ef_shift_wfc')
   !
+  ! This routine is used only at q=Gamma where the dimension of irrep never exceeds 3
   IF (npert > 3) CALL errore("ef_shift_wfc", "npert exceeds 3", 1)
   !
   ! Update the perturbed wavefunctions according to the Fermi energy shift

PHonon/PH/solve_linter.f90

@@ -398,21 +398,22 @@ SUBROUTINE solve_linter (irr, imode0, npe, drhoscf)
      call mp_sum ( drhoscf, inter_pool_comm )
      call mp_sum ( drhoscfh, inter_pool_comm )
      IF (okpaw) call mp_sum ( dbecsum, inter_pool_comm )
-
      !
-     ! q=0 in metallic case deserve special care (e_Fermi can shift)
-     !
-
      IF (okpaw) THEN
-        IF (lmetq0) CALL ef_shift(npe, dos_ef, ldos, drhoscfh, &
-                                  dbecsum, becsum1, irr, sym_def)
         DO ipert=1,npe
            dbecsum(:,:,:,ipert)=2.0_DP *dbecsum(:,:,:,ipert) &
                                +becsumort(:,:,:,imode0+ipert)
         ENDDO
-     ELSE
+     ENDIF
-        IF (lmetq0) CALL ef_shift(npe, dos_ef, ldos, drhoscfh, &
+     !
-                                  irr=irr, sym_def=sym_def)
+     ! q=0 in metallic case deserve special care (e_Fermi can shift)
+     !
+     IF (lmetq0) THEN
+        IF (okpaw) THEN
+           CALL ef_shift(npe, dos_ef, ldos, drhoscfh, dbecsum, becsum1, irr, sym_def)
+        ELSE
+           CALL ef_shift(npe, dos_ef, ldos, drhoscfh, irr=irr, sym_def=sym_def)
+        ENDIF
      ENDIF
      !
      !   After the loop over the perturbations we have the linear change