Resolved compilation issues: declared missing variables, added correct dependencies, etc.

DFPT_kernel/dfpt.f90

@@ -359,7 +359,7 @@ SUBROUTINE dfpt_q (m,dvg,dng,tr2,iq)
   USE io_push,               ONLY : io_push_title
   USE mp_world,              ONLY : mpime,world_comm
   USE class_bz_grid,         ONLY : bz_grid
-  USE types_bz_grid,         ONLY : q_grid, compute_phase
+  USE types_bz_grid,         ONLY : k_grid, q_grid, compute_phase
   !
   IMPLICIT NONE
   !
@@ -386,7 +386,7 @@ SUBROUTINE dfpt_q (m,dvg,dng,tr2,iq)
   ! Current k-q point
   INTEGER :: npwkq
   !
-  REAL(DP) :: kmq(3), g0(3) 
+  REAL(DP) :: kmq(3), g0(3), kk(3), qq(3)
   REAL(DP) :: anorm, prod 
   REAL(DP), ALLOCATABLE :: eprec(:)
   ! Preconditioning matrix
@@ -421,18 +421,18 @@ SUBROUTINE dfpt_q (m,dvg,dng,tr2,iq)
   !
   dng=0.0_DP
   !
-  CALL start_bar_type( barra, 'dfpt_q', MAX(m,1) * nks )
+  CALL start_bar_type( barra, 'dfpt_q', MAX(m,1) * k_grid%nps )
   !
   ALLOCATE( evckmq(npwx*npol,nbnd) )
   ALLOCATE( phase(dffts%nnr) )
   !
-  DO iks = 1, nks  ! KPOINT-SPIN LOOP
+  DO iks = 1, k_grid%nps  ! KPOINT-SPIN LOOP
      !
      ik = k_grid%ip(iks) 
      !
      current_k = iks
      !
-     k_grid%add( k_grid%p_cart(:,ik), -q_grid%p_cart(:,iq), kmq, g0, 'cart' ) 
+     CALL k_grid%add( k_grid%p_cart(:,ik), -q_grid%p_cart(:,iq), kmq, g0, "cart" ) 
      ikqs = k_grid%find( kmq, 'cart' )
      !ikqs = kmq_grid%index_kq(iks,iq)
      !

Tools/class_bz_grid.f90

@@ -81,7 +81,7 @@ MODULE class_bz_grid
       CASE ( 'K', 'k')
          !
          this%ngrid(1:3) = (/ nk1, nk2, nk3 /) 
-         this%np = this%np(1) * this%np(2) * this%np(3) 
+         this%np = this%ngrid(1) * this%ngrid(2) * this%ngrid(3) 
          this%ns = nspin 
          this%nps = nkstot   !    =   np * ns  
          !
@@ -107,7 +107,7 @@ MODULE class_bz_grid
       CASE ( 'Q', 'q')
          !
          this%ngrid(1:3) = nq(1:3) 
-         this%np = nq(1) * nq(2) * nq(3) 
+         this%np = this%ngrid(1) * this%ngrid(2) * this%ngrid(3) 
          this%ns = 1
          this%nps = this%np 
          !
@@ -145,8 +145,8 @@ MODULE class_bz_grid
       !
       ! generate map ips --> ip and is
       !
-      ip = 0 
-      is = 0 
+      this%ip = 0 
+      this%is = 0 
       k = 0 
       DO i = 1, this%ns
          DO j = 1, this%np
@@ -156,9 +156,9 @@ MODULE class_bz_grid
          ENDDO
       ENDDO
       !
-      ALLOCATE( this%l_pIsGamma(grid%np) )
+      ALLOCATE( this%l_pIsGamma(this%np) )
       this%l_pIsGamma(:)=.FALSE.
-      DO ip = 1, grid%np
+      DO ip = 1, this%np
          this%l_pIsGamma(ip) = ( ALL( ABS ( this%p_cryst(:,ip) ) .LT. eps8 ) )
       ENDDO
       !
@@ -214,6 +214,8 @@ MODULE class_bz_grid
       ! ... pout = pin1 + pin2 - g0   ( g0 makes sure that pout is in 1BZ ) 
       ! ... unit_type determines the units of pin1, pin2 and pout, g0  
       !
+      USE cell_base,        ONLY : at, bg
+      !
       IMPLICIT NONE
       !
       ! I/O
@@ -247,8 +249,7 @@ MODULE class_bz_grid
          CALL cryst_to_cart( 1, g0   , bg, 1 )
       ENDIF  
       !
-      ! g0 is in cart 
-      !
+   END SUBROUTINE
 !     !
 !     IF ( sig == +1 ) THEN
 !        csig = '+'
@@ -338,8 +339,8 @@ MODULE class_bz_grid
 !     !
 !     DEALLOCATE( new_ikq, temp_index_ikq )
 !     DEALLOCATE( temp_xkq, temp_wkq )
-      !
-   END SUBROUTINE
+!      !
+!   END SUBROUTINE
    !
    !
 !  SUBROUTINE q_grid_init( qgrid, kgrid, k1grid )

Tools/do_setup.f90

@@ -37,7 +37,8 @@ SUBROUTINE do_setup
   USE westcom,                ONLY : logfile
   USE mp_world,               ONLY : mpime, root
   USE class_bz_grid,          ONLY : bz_grid
-  USE types_bz_grid,          ONLY : k_grid, q_grid, kmq_grid, kpq_grid
+  USE types_bz_grid,          ONLY : k_grid, q_grid
+  !USE types_bz_grid,          ONLY : k_grid, q_grid, kmq_grid, kpq_grid
   !
   IMPLICIT NONE
   !
@@ -69,7 +70,6 @@ SUBROUTINE do_setup
      !
      ! INIT Q GRID
      !
-     ! initialize q-point grid
      q_grid = bz_grid()
      CALL q_grid%init('Q')
      IF ( ANY ( q_grid%ngrid(:) - k_grid%ngrid(:) /= 0   ) ) THEN
@@ -222,7 +222,7 @@ SUBROUTINE do_setup
      IF( mpime == root ) CALL json%add('system.kpt.k('//TRIM(ADJUSTL(cik))//').weight',k_grid%weight(iks))
   ENDDO
   WRITE( stdout, '(/23x,"cryst. coord.")')
-  DO ik = 1, k_grid%nps
+  DO iks = 1, k_grid%nps
      ik = k_grid%ip(iks)
      WRITE( cik, '(i6)') ik
      WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') &

Tools/types_bz_grid.f90

@@ -8,12 +8,13 @@
 ! This file is part of WEST.
 !
 ! Contributors to this file: 
-! Matteo Gerosa
+! Marco Govoni, Matteo Gerosa
 !
 !-----------------------------------------------------------------------
 MODULE types_bz_grid
   !-----------------------------------------------------------------------
   !
+  USE kinds,           ONLY : DP
   USE class_bz_grid,   ONLY : bz_grid
   !
   IMPLICIT NONE
@@ -28,13 +29,14 @@ MODULE types_bz_grid
   CONTAINS 
   !
   !
-  FUNCTION findG(g0, unit_type) RETURN(ig0) 
+  FUNCTION findG(g0, unit_type) RESULT(ig0) 
      !
      ! ... ig0 is the index of G (unit_type = [ "cryst", "cart"])
      ! ... if on exit ig0 == 0 --> G is not found
      !
      USE cell_base,        ONLY : bg
-     USE gvecs,            ONLY : g, ngms
+     USE gvecs,            ONLY : ngms
+     USE gvect,            ONLY : g
      USE constants,        ONLY : eps8
      !
      IMPLICIT NONE
@@ -62,7 +64,7 @@ MODULE types_bz_grid
      !
      ig0 = 0
      DO ig = 1, ngms
-        IF ( ALL ( ABS( g(:,ig) - g0(:) ) < eps8 ) ) THEN
+        IF ( ALL ( ABS( g(:,ig) - gtemp(:) ) < eps8 ) ) THEN
            ig0 = ig
         ENDIF
      ENDDO
@@ -102,7 +104,8 @@ MODULE types_bz_grid
      phase = (0._DP, 0._DP)
      phase( nls(ig0) ) = (1._DP, 0._DP)
      !
-     ! phase = exp(-iG_0*r)
+     ! phase(r) = exp(-iG_0*r)
+     !
      CALL invfft( 'Wave', phase, dffts )
      phase(1:dffts%nnr) = DCONJG( phase(1:dffts%nnr) )
      !

Wfreq/calc_corr.f90

@@ -295,7 +295,7 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
         !
         DO iq = 1, q_grid%np   ! Q-POINT
            !
-           k_grid%add( k_grid%p_cart(:,ik), -q_grid%p_cart(:,iq), kmq, g0, 'cart' ) 
+           CALL k_grid%add( k_grid%p_cart(:,ik), -q_grid%p_cart(:,iq), kmq, g0, 'cart' ) 
            ikqs = k_grid%find( kmq, 'cart' )
            !ikqs = kmq_grid%index_kq(iks,iq)
            l_gammaq = q_grid%l_pIsGamma(iq)
@@ -379,7 +379,7 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
         !
         DO iq = 1, q_grid%np
            !
-           k_grid%add( k_grid%p_cart(:,ik), -q_grid%p_cart(:,iq), kmq, g0, 'cart' ) 
+           CALL k_grid%add( k_grid%p_cart(:,ik), -q_grid%p_cart(:,iq), kmq, g0, 'cart' ) 
            ikqs = k_grid%find( kmq, 'cart' )
            !ikqs = kmq_grid%index_kq(iks,iq)
            l_gammaq = q_grid%l_pIsGamma(iq)

Wfreq/calc_exx2.f90

@@ -266,7 +266,7 @@ SUBROUTINE calc_exx2_k( sigma_exx, nb1, nb2 )
   COMPLEX(DP), ALLOCATABLE :: evckmq(:,:), phase(:)
   REAL(DP), EXTERNAL :: DDOT
   COMPLEX(DP), EXTERNAL :: ZDOTC
-  INTEGER :: ib,iv,i1,ir,iks,ig,iv_glob,iq,ikqs
+  INTEGER :: ib,iv,i1,ir,iks,ik,ig,iv_glob,iq,ikqs
   INTEGER :: nbndval
   INTEGER :: npwkq
   TYPE(idistribute) :: vband
@@ -373,7 +373,7 @@ SUBROUTINE calc_exx2_k( sigma_exx, nb1, nb2 )
            !
            l_gammaq = q_grid%l_pIsGamma(iq)
            !
-           k_grid%add( k_grid%p_cart(:,ik), -q_grid%p_cart(:,iq), kmq, g0, 'cart' ) 
+           CALL k_grid%add( k_grid%p_cart(:,ik), -q_grid%p_cart(:,iq), kmq, g0, 'cart' ) 
            ikqs = k_grid%find( kmq, 'cart' )
            !ikqs = kmq_grid%index_kq(iks,iq)
            !
@@ -415,7 +415,7 @@ SUBROUTINE calc_exx2_k( sigma_exx, nb1, nb2 )
               DO ig = 1,ngms
                  pertg(ig) = pertg(ig) * mysqvc(ig) 
               ENDDO
-              sigma_exx( ib, iks ) = sigma_exx( ib, iks ) - peso * DDOT( 2*ngms, pertg(1), 1, pertg(1), 1) / omega * q_grid%weight(iq)
+              sigma_exx( ib, iks ) = sigma_exx( ib, iks ) - peso * DDOT( 2*ngms, pertg(1), 1, pertg(1), 1)/omega*q_grid%weight(iq)
               !IF(gstart==2) sigma_exx( ib, iks ) = sigma_exx( ib, iks ) + REAL( pertg(1), KIND = DP )**2 / omega
               IF( ib == iv_glob .AND. gstart == 2 .AND. l_gammaq ) sigma_exx( ib, iks ) = sigma_exx( ib, iks ) - mydiv
               !

Wfreq/solve_gfreq.f90

@@ -367,7 +367,7 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
   USE wfreq_restart,        ONLY : solvegfreq_restart_write,solvegfreq_restart_read,bks_type
   USE wfreq_io,             ONLY : writeout_overlap,writeout_solvegfreq,preallocate_solvegfreq_q
   USE class_bz_grid,        ONLY : bz_grid
-  USE types_bz_grid,        ONLY : k_grid
+  USE types_bz_grid,        ONLY : k_grid, q_grid, compute_phase
   !
   IMPLICIT NONE
   !
@@ -377,13 +377,14 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
   !
   ! Workspace
   !
-  INTEGER :: i1,i2,i3,ip,ig,glob_ip,ir,ib,iv,iv_glob,iks,m,im,ikks,iq,il
+  INTEGER :: i1,i2,i3,ip,ig,glob_ip,ir,ib,iv,iv_glob,iks,ik,m,im,ikks,ikk,iq,il
   INTEGER :: npwk
   CHARACTER(LEN=512)    :: fname
   CHARACTER(LEN=6)      :: my_label_b
   CHARACTER(LEN=5)      :: my_label_q
   COMPLEX(DP),ALLOCATABLE :: auxr(:)
   INTEGER :: nbndval
+  REAL(DP) :: q(3), g0(3)
   REAL(DP),ALLOCATABLE :: diago( :, : ), subdiago( :, :), bnorm(:)
   COMPLEX(DP),ALLOCATABLE :: braket(:, :, :)
   COMPLEX(DP),ALLOCATABLE :: q_s( :, :, : )
@@ -400,7 +401,7 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
   REAL(DP) :: time_spent(2)
   REAL(DP),EXTERNAL :: get_clock
   TYPE(bks_type) :: bks
-  TYPE(bz_grid) :: k1_grid, q_grid_aux
+  !TYPE(bz_grid) :: k1_grid, q_grid_aux
   !
   CALL io_push_title("(G)-Lanczos")
   !
@@ -430,18 +431,18 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
   ENDIF
   ALLOCATE( phase(dffts%nnr) )
   !
-  k1_grid = bz_grid()
-  CALL k1_grid%init('K')
-  !
-  q_grid_aux = bz_grid()
-  CALL q_grid_aux%init_q( k_grid, k1_grid )
+  !k1_grid = bz_grid()
+  !CALL k1_grid%init('K')
+  !!
+  !q_grid_aux = bz_grid()
+  !CALL q_grid_aux%init_q( k_grid, k1_grid )
   !
   barra_load = 0
   DO ikks = 1, k_grid%nps
      IF(ikks<bks%lastdone_ks) CYCLE
      DO ib = qp_bandrange(1), qp_bandrange(2)
         IF(ikks==bks%lastdone_ks .AND. ib < bks%lastdone_band ) CYCLE
-        DO iks = 1, k1_grid%nps
+        DO iks = 1, k_grid%nps
            IF (ikks==bks%lastdone_ks .AND. ib == bks%lastdone_band .AND. iks <= bks%lastdone_ki) CYCLE 
            barra_load = barra_load + 1
         ENDDO
@@ -462,6 +463,7 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
   !
   DO ikks = 1, k_grid%nps   ! KPOINT-SPIN (MATRIX ELEMENT)
      IF(ikks<bks%lastdone_ks) CYCLE
+     ikk = k_grid%ip(ikks)
      !
      npwk = ngk(ikks)
      !
@@ -489,12 +491,15 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
            CALL single_invfft_k(dffts,npwk,npwx,evck(1,ib),psick,'Wave',igk_k(1,ikks))
         ENDIF
         !
-        DO iks = 1, k1_grid%nps ! KPOINT-SPIN (INTEGRAL OVER K')
+        DO iks = 1, k_grid%nps ! KPOINT-SPIN (INTEGRAL OVER K')
            IF (ikks==bks%lastdone_ks .AND. ib==bks%lastdone_band .AND. iks <= bks%lastdone_ki) CYCLE
+           ik = k_grid%ip(iks)
            !
            time_spent(1) = get_clock( 'glanczos' ) 
            !
-           iq = q_grid_aux%index_q(ikks,iks)
+           CALL k_grid%add( k_grid%p_cart(:,ikk), -k_grid%p_cart(:,ik), q, g0, 'cart' )
+           iq = q_grid%find( q, 'cart' )
+           !iq = q_grid_aux%index_q(ikks,iks)
            !
            CALL preallocate_solvegfreq_q( iks_l2g(ikks), iks_l2g(iks), qp_bandrange(1), qp_bandrange(2), pert)
            !
@@ -502,7 +507,7 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
            !
            ! compute Coulomb potential
            !
-           IF ( q_grid_aux%l_gammap(iq) ) THEN
+           IF ( q_grid%l_pIsGamma(iq) ) THEN
               CALL store_sqvc(sqvc,npwq,1,isz,.FALSE.)
            ELSE
               CALL store_sqvc_q(sqvc,npwq,1,iq,.TRUE.)
@@ -539,8 +544,9 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
 !          !
 !          CALL init_us_2 (npw, igk, xk (1, iks), vkb)
            !
-           CALL q_grid_aux%get_phase(ikks,iks)
-           phase = q_grid_aux%phase
+           CALL compute_phase( g0, 'cart', phase )
+           !CALL q_grid_aux%get_phase(ikks,iks)
+           !phase = q_grid_aux%phase
            !
            IF ( my_image_id == 0 ) CALL get_buffer( evc, lrwfc, iuwfc, iks )
            CALL mp_bcast( evc, 0, inter_image_comm )

Wfreq/solve_hf.f90

@@ -214,14 +214,14 @@ SUBROUTINE solve_hf_k( )
   IF( l_enable_gwetot) THEN
      !
      nbndval = MIN( MAXVAL( nbnd_occ(:) ), nbnd ) 
-     ALLOCATE(sigma_exx_all_occupied(nbndval,nks))
+     ALLOCATE(sigma_exx_all_occupied(nbndval,k_grid%nps))
      !
      CALL calc_exx2_k( sigma_exx_all_occupied, 1, nbndval ) 
      !
      exx_etot = 0._DP
-     DO iks = 1, nks 
+     DO iks = 1, k_grid%nps
         DO ib = 1, nbnd_occ(iks) 
-           exx_etot = exx_etot + sigma_exx_all_occupied( ib, iks) * wk(iks) / 2._DP
+           exx_etot = exx_etot + sigma_exx_all_occupied( ib, iks) * k_grid%weight(iks) / 2._DP
         ENDDO
      ENDDO
      !

Wfreq/solve_qp.f90

@@ -587,7 +587,7 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
   USE wfreq_io,             ONLY : readin_overlap,readin_solvegfreq,readin_solvehf
   USE wfreq_db,             ONLY : wfreq_db_write
   USE class_bz_grid,        ONLY : bz_grid
-  USE types_bz_grid,        ONLY : k_grid
+  USE types_bz_grid,        ONLY : k_grid, q_grid
   !
   IMPLICIT NONE
   !
@@ -606,7 +606,8 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
   REAL(DP),ALLOCATABLE :: en(:,:,:) 
   LOGICAL,ALLOCATABLE :: l_conv(:,:)
   REAL(DP),PARAMETER   :: eshift = 0.007349862_DP ! = 0.1 eV
-  INTEGER :: k, ib, iks, ikks, iq, ifixed, ip, glob_ip, ifreq, il, im, glob_im, glob_jp, glob_ifreq
+  INTEGER :: k, ib, iks, ik, ikks, ikk, iq, ifixed, ip, glob_ip, ifreq, il, im, glob_im, glob_jp, glob_ifreq
+  REAL(DP) :: q(3), g0(3)
   REAL(DP),ALLOCATABLE :: out_tab(:,:)
   CHARACTER(LEN=5) :: myglobk 
   CHARACTER(LEN=6) :: cifixed
@@ -624,17 +625,17 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
   CHARACTER(LEN=5) :: ib_label, iks_label
   INTEGER,ALLOCATABLE :: un(:,:)
   REAL(DP) :: summed_sf
-  TYPE(bz_grid) :: k1_grid, q_grid_aux
+  !TYPE(bz_grid) :: k1_grid, q_grid_aux
   ! 
   CALL start_clock('solve_qp')
   !
   ALLOCATE( imfreq_list_integrate( 2, ifr%nloc ) )
   ALLOCATE( dtemp( n_imfreq ) ) 
   !
-  k1_grid = bz_grid()
-  CALL k1_grid%init('K')
-  q_grid_aux = bz_grid()
-  CALL q_grid_aux%init_q( k_grid, k1_grid )
+  !k1_grid = bz_grid()
+  !CALL k1_grid%init('K')
+  !q_grid_aux = bz_grid()
+  !CALL q_grid_aux%init_q( k_grid, k1_grid )
   !
   dtemp = 0._DP
   DO ifreq = 1, ifr%nloc 
@@ -663,11 +664,11 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
   !
   ! TEMP
   ! 
-  ALLOCATE( z_body1_ifr_q( aband%nloc, ifr%nloc, qp_bandrange(1):qp_bandrange(2), k_grid%nps, q_grid_aux%nps ) )
-  ALLOCATE( z_body_rfr_q( aband%nloc, rfr%nloc, qp_bandrange(1):qp_bandrange(2), k_grid%nps, q_grid_aux%nps ) )
+  ALLOCATE( z_body1_ifr_q( aband%nloc, ifr%nloc, qp_bandrange(1):qp_bandrange(2), k_grid%nps, q_grid%nps ) )
+  ALLOCATE( z_body_rfr_q( aband%nloc, rfr%nloc, qp_bandrange(1):qp_bandrange(2), k_grid%nps, q_grid%nps ) )
   IF( l_enable_lanczos ) THEN
-     ALLOCATE( z_body2_ifr_q( n_lanczos, pert%nloc, ifr%nloc, qp_bandrange(1):qp_bandrange(2), k_grid%nps, q_grid_aux%nps ) )
-     ALLOCATE( d_diago_q( n_lanczos, pert%nloc, qp_bandrange(1):qp_bandrange(2), k_grid%nps, q_grid_aux%nps ) )
+     ALLOCATE( z_body2_ifr_q( n_lanczos, pert%nloc, ifr%nloc, qp_bandrange(1):qp_bandrange(2), k_grid%nps, q_grid%nps ) )
+     ALLOCATE( d_diago_q( n_lanczos, pert%nloc, qp_bandrange(1):qp_bandrange(2), k_grid%nps, q_grid%nps ) )
   ENDIF
   !
   z_body1_ifr_q = 0._DP
@@ -681,24 +682,28 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
   !
   CALL io_push_title("Collecting results from W and G")
   !
-  barra_load = k_grid%nps * ( qp_bandrange(2) - qp_bandrange(1) + 1 ) * q_grid_aux%nps
+  barra_load = k_grid%nps * ( qp_bandrange(2) - qp_bandrange(1) + 1 ) * q_grid%nps
   CALL start_bar_type( barra, 'coll_gw', barra_load )
   !
   ! LOOP 
   !
   ! outer k-point loop (matrix element): iks
   ! inner k-point loop (sum over k'): ikks
-  ! WARNING: iks and ikks are switched w.r.t. convention used in solve_gfreq_k
+  ! WARNING: iks and ikks are switched w.r.t. solve_gfreq_k
   !
   DO iks = 1, k_grid%nps   ! KPOINT-SPIN (MATRIX ELEMENT)
+     ik = k_grid%ip(iks)
      !
      nbndval = nbnd_occ(iks)
      !
      DO ib = qp_bandrange(1), qp_bandrange(2)
         !
-        DO ikks = 1, k1_grid%nps   ! KPOINT-SPIN (INTEGRAL OVER K')
+        DO ikks = 1, k_grid%nps   ! KPOINT-SPIN (INTEGRAL OVER K')
+           ikk = k_grid%ip(ikks)
            !
-           iq = q_grid_aux%index_q(iks,ikks)
+           CALL k_grid%add( k_grid%p_cart(:,ik), -k_grid%p_cart(:,ikk), q, g0, 'cart' )  
+           iq = q_grid%find( q, 'cart' )
+           !iq = q_grid_aux%index_q(iks,ikks)
            !
            IF(ALLOCATED(overlap)) DEALLOCATE(overlap) 
            ALLOCATE(overlap(pert%nglob, nbnd ) )

Wfreq/solve_wfreq.f90

@@ -638,7 +638,7 @@ SUBROUTINE solve_wfreq_k(l_read_restart,l_generate_plot)
   USE class_idistribute,    ONLY : idistribute 
   USE wfreq_restart,        ONLY : solvewfreq_restart_write,solvewfreq_restart_read,bks_type
   USE class_bz_grid,        ONLY : bz_grid
-  USE types_bz_grid,        ONLY : k_grid, q_grid
+  USE types_bz_grid,        ONLY : k_grid, q_grid, compute_phase
   !
   IMPLICIT NONE
   !
@@ -648,7 +648,7 @@ SUBROUTINE solve_wfreq_k(l_read_restart,l_generate_plot)
   !
   ! Workspace
   !
-  INTEGER :: i1,i2,i3,im,ip,ig,glob_ip,ir,iv,iks,iq,ikqs,ipol,m
+  INTEGER :: i1,i2,i3,im,ip,ig,glob_ip,ir,iv,iks,ik,iq,ikqs,ipol,m
   CHARACTER(LEN=512)    :: fname
   CHARACTER(LEN=6)      :: my_label_b
   CHARACTER(LEN=5)      :: my_label_q
@@ -813,12 +813,14 @@ SUBROUTINE solve_wfreq_k(l_read_restart,l_generate_plot)
 !       !
 !       CALL init_us_2 (npw, igk, xk (1, iks), vkb)
         !
-        ikqs = kpq_grid%index_kq(iks,iq)
-        npwkq = ngk(ikqs)
+        !ikqs = kpq_grid%index_kq(iks,iq)
+        !npwkq = ngk(ikqs)
         !
-        k_grid%add( k_grid%p_cart(:,ik), q_grid%p_cart(:,iq), kpq, g0, 'cart' ) 
+        CALL k_grid%add( k_grid%p_cart(:,ik), q_grid%p_cart(:,iq), kpq, g0, 'cart' ) 
         ikqs = k_grid%find( kpq, 'cart' )
         !
+        npwkq = ngk(ikqs)
+        !
         CALL compute_phase( g0, 'cart', phase )
         !!
         !! computes the phase needed to bring the wavefunction at k+q 

Wstat/wstat_restart.f90

@@ -514,7 +514,7 @@ MODULE wstat_restart
       IF ( iq == lastdone_iq ) THEN
          WRITE(stdout,'(1/, 5x,"[I/O] -------------------------------------------------------------------")')
          WRITE( stdout, '(5x,"[I/O] Restarting from q(",i5,") = (",3f12.7,")")') &
-              lastdone_iq, (q_grid%xp_cryst(ipol,lastdone_iq) , ipol = 1, 3)
+              lastdone_iq, (q_grid%p_cryst(ipol,lastdone_iq) , ipol = 1, 3)
          WRITE(stdout, "(5x, '[I/O] RESTART read in ',a20)") human_readable_time(time_spent(2)-time_spent(1)) 
          WRITE(stdout, "(5x, '[I/O] In location : ',a)") TRIM( wstat_restart_dir )  
          WRITE(stdout,'(5x,"[I/O] -------------------------------------------------------------------")')