Remove this_pert_is_on_file. hp_dvpsi_pert is called once for each ik.

HP/src/hp_allocate_q.f90

@@ -26,7 +26,6 @@ subroutine hp_allocate_q
   USE eqv,                  ONLY : dpsi, evq, dmuxc, dvpsi
   USE control_lr,           ONLY : lgamma
   USE ldaU,                 ONLY : Hubbard_lmax, nwfcU
-  USE ldaU_hp,              ONLY : this_pert_is_on_file
   USE ldaU_lr,              ONLY : swfcatomk, swfcatomkpq
   !
   IMPLICIT NONE
@@ -44,9 +43,6 @@ subroutine hp_allocate_q
   ALLOCATE (dpsi(npwx*npol,nbnd))
   ALLOCATE (dmuxc(dfftp%nnr,nspin_mag,nspin_mag))
   !
-  ALLOCATE (this_pert_is_on_file(nksq))
-  this_pert_is_on_file(:) = .FALSE.
-  !
   IF (okvan) THEN
      ALLOCATE (eigqts(nat))
      ALLOCATE (becp1(nksq))

HP/src/hp_dealloc_q.f90

@@ -22,7 +22,6 @@ SUBROUTINE hp_dealloc_q()
                                   & dvxc_s, vsgga, segni
   USE eqv,                 ONLY : dmuxc, dpsi, dvpsi, evq
   USE control_lr,          ONLY : lgamma, nbnd_occ
-  USE ldaU_hp,             ONLY : this_pert_is_on_file
   USE ldaU_lr,             ONLY : swfcatomk, swfcatomkpq
   !
   IMPLICIT NONE
@@ -42,9 +41,6 @@ SUBROUTINE hp_dealloc_q()
   if (allocated(ikqs))      deallocate (ikqs)
   if (allocated(m_loc))     deallocate (m_loc)
   !
-  if (allocated(this_pert_is_on_file)) &
-         & deallocate (this_pert_is_on_file)
-  ! 
   IF (okvan) THEN 
      if (allocated(eigqts)) deallocate (eigqts)
      if (allocated(becp1))  then

HP/src/hp_dvpsi_pert.f90

@@ -20,8 +20,6 @@ subroutine hp_dvpsi_pert (ik)
   !
   ! dvpsi is for a given "k", "q" and "J"
   !
-  ! dvpsi is READ from file if this_pert_is_on_file(ik) = .TRUE.
-  ! otherwise dvpsi is COMPUTED and WRITTEN on file 
   ! (evc, swfcatomk, swfcatomkpq must be set)
   !
   USE kinds,                ONLY : DP
@@ -38,8 +36,7 @@ subroutine hp_dvpsi_pert (ik)
   USE units_lr,             ONLY : iuatswfc
   USE control_lr,           ONLY : lgamma
   USE ldaU,                 ONLY : Hubbard_lmax, Hubbard_l, offsetU, nwfcU
-  USE ldaU_hp,              ONLY : nqsh, perturbed_atom, this_pert_is_on_file, &
-                                   iudvwfc, lrdvwfc
+  USE ldaU_hp,              ONLY : nqsh, perturbed_atom, iudvwfc, lrdvwfc
   USE ldaU_lr,              ONLY : swfcatomk, swfcatomkpq
   !
   IMPLICIT NONE
@@ -60,23 +57,11 @@ subroutine hp_dvpsi_pert (ik)
   DO na = 1, nat
      IF (perturbed_atom(na)) counter = counter + 1
   ENDDO
-  IF (counter.NE.1) CALL errore( 'hp_dvpsi_pert', "One perturbed atom must be specified", 1) 
+  IF (counter /= 1) CALL errore( 'hp_dvpsi_pert', "One perturbed atom must be specified", 1)
   !
   dvpsi(:,:) = (0.0d0, 0.0d0)
   !
-  ! If this is not the first iteration, hence dvpsi was already
-  ! computed before. So read it from file and exit.
-  !
-  IF (this_pert_is_on_file(ik)) THEN
-     !
-     CALL get_buffer(dvpsi, lrdvwfc, iudvwfc, ik)
-     CALL stop_clock ('hp_dvpsi_pert')
-     RETURN  
-     !  
-  ENDIF
-  !
-  ! If this is a first iteration, then dvpsi must be computed
-  ! and written on file.
+  ! Compute dvpsi for ik and write on buffer iudvwfc
   !
   ALLOCATE (proj(nbnd,nwfcU))
   !
@@ -127,7 +112,6 @@ subroutine hp_dvpsi_pert (ik)
   ! Write dvpsi on file.
   !
   CALL save_buffer(dvpsi, lrdvwfc, iudvwfc, ik)
-  this_pert_is_on_file(ik) = .true.
   !
   DEALLOCATE (proj)
   !

HP/src/hpcom.f90

@@ -49,7 +49,6 @@ MODULE ldaU_hp
   LOGICAL, ALLOCATABLE :: todo_atom(:),              & ! Which atoms must be perturbed
                           perturbed_atom(:),         & ! Controls which atom is perturbed in the HP
                                                        ! calculation
-                          this_pert_is_on_file(:),   & ! The perturbation is written on file or not
                           comp_iq(:)                   ! If .true. this q point has to be calculated
   !
   INTEGER :: nath,            &             ! Number of (real) atoms in the primitive cell