Removed variable igq_l2g from module. Made local to every workspace.

DFPT_kernel/dfpt.f90

@@ -18,7 +18,7 @@ SUBROUTINE dfpt (m,dvg,dng,tr2)
   USE io_global,             ONLY : stdout
   USE wvfct,                 ONLY : nbnd,g2kin,et
   USE fft_base,              ONLY : dfftp,dffts
-  USE gvect,                 ONLY : nl,gstart,ig_l2g,g,ngm
+  USE gvect,                 ONLY : nl,gstart,g,ngm
   USE wavefunctions_module,  ONLY : evc,psic
   USE gvecs,                 ONLY : ngms
   USE gvecw,                 ONLY : gcutw
@@ -337,7 +337,7 @@ SUBROUTINE dfpt_q (m,dvg,dng,tr2,iq)
   USE io_global,             ONLY : stdout
   USE wvfct,                 ONLY : nbnd,g2kin,et
   USE fft_base,              ONLY : dfftp,dffts
-  USE gvect,                 ONLY : nl,nl,gstart,ig_l2g,g,ngm
+  USE gvect,                 ONLY : nl,nl,gstart,g,ngm
   USE wavefunctions_module,  ONLY : evc,psic
   USE gvecs,                 ONLY : ngms,nls
   USE gvecw,                 ONLY : gcutw

IO_kernel/pdep_io.f90

@@ -17,7 +17,7 @@ MODULE pdep_io
   USE kinds,        ONLY : DP
   USE mp_global,    ONLY : me_bgrp,root_bgrp,nproc_bgrp,intra_bgrp_comm,my_pool_id,my_bgrp_id,inter_bgrp_comm,inter_pool_comm,&
                            & intra_pool_comm
-  USE westcom,      ONLY : npwq, npwq_g, npwqx, ngq, ngq_g, npwqx, igq_l2g, igq_l2g_kdip
+  USE westcom,      ONLY : npwq, npwq_g, npwqx, ngq, ngq_g, npwqx, igq_l2g_kdip
   USE gvect,        ONLY : ig_l2g
   USE json_module,  ONLY : json_file
   USE base64_module 

Modules/westcom.f90

@@ -38,8 +38,8 @@ MODULE scratch_area
   INTEGER, ALLOCATABLE :: ngq(:)            ! equivalent of ngk(:) --> ex. ngq(iq) = LOCAL number of PW for (q+G) (global in iq)
   INTEGER, ALLOCATABLE :: igq_q(:,:)        ! equivalent of igk_k(:,:) --> ex. igq_q(ig,iq) = map for FFT (global in iq ) 
   INTEGER, ALLOCATABLE :: ngq_g(:)          ! equivalent of ngk_g(:) --> ex. ngk_g(iq) = TOTAL number of PW for (q+G) (global in iq)  
-  INTEGER, ALLOCATABLE :: igq_l2g(:,:)      ! equivalent of igk_l2g(:,:) --> ex. iqq_l2g(ig,iq) => correspondence between the local (q+G) index and the global G index 
-  INTEGER, ALLOCATABLE :: igq_l2g_kdip(:,:) ! equivalent of igk_l2g_kdip(:,:) --> ex. iqq_l2g_kdip(ig,iq) => correspondence between the local (q+G) index and the global (q+G) index
+  ! INTEGER, ALLOCATABLE :: igq_l2g(:,:)      ! equivalent of igk_l2g(:,:) --> ex. iqq_l2g(ig,iq) => correspondence between the local (q+G) index and the global G index 
+  INTEGER, ALLOCATABLE :: igq_l2g_kdip(:,:) ! equivalent of igk_l2g_kdip(:,:) --> ex. iqq_l2g_kdip(ig,iq) => correspondence between the global order of (q+G) and the local index for (q+G).
   !
   ! EPSILON
   REAL(DP),ALLOCATABLE    :: d_epsm1_ifr(:,:,:)

Tools/set_npwq.f90

@@ -15,7 +15,7 @@ SUBROUTINE set_npwq()
   !-----------------------------------------------------------------------
   !
   USE kinds,           ONLY : DP
-  USE westcom,         ONLY : npwq,npwq_g,npwqx,ngq,ngq_g,igq_q,igq_l2g,igq_l2g_kdip, &
+  USE westcom,         ONLY : npwq,npwq_g,npwqx,ngq,ngq_g,igq_q, &
                               & l_use_ecutrho,fftdriver
   USE mp,              ONLY : mp_max, mp_sum
   USE mp_global,       ONLY : intra_bgrp_comm, inter_bgrp_comm, nbgrp, inter_pool_comm, intra_pool_comm
@@ -32,8 +32,9 @@ SUBROUTINE set_npwq()
   !
   INTEGER, EXTERNAL :: n_plane_waves
   REAL(DP), ALLOCATABLE :: gq2kin(:)
-  INTEGER :: iq
+  INTEGER :: iq, ig
   INTEGER :: npwqx_g
+  INTEGER, ALLOCATABLE :: igq_l2g(:)
   !
   IF ( gamma_only ) THEN
      !
@@ -62,14 +63,16 @@ SUBROUTINE set_npwq()
      ALLOCATE( gq2kin(npwqx) )
      ALLOCATE( ngq(q_grid%nps) )
      ALLOCATE( igq_q(npwqx,q_grid%nps) )
-     ALLOCATE( igq_l2g(npwqx,q_grid%nps) )
+     !ALLOCATE( igq_l2g(npwqx,q_grid%nps) )
      igq_q(:,:) = 0
-     igq_l2g(:,:) = 0
+     !igq_l2g(:,:) = 0
      DO iq = 1, q_grid%nps
         CALL gq_sort( q_grid%xp_cart(:,iq), ngm, g, gcutw, ngq(iq), igq_q(:,iq), gq2kin )
-        CALL gq_l2gmap( ngm, ig_l2g(1), ngq(iq), igq_q(1,iq), igq_l2g(1,iq) )
+        !CALL gq_l2gmap( ngm, ig_l2g(1), ngq(iq), igq_q(1,iq), igq_l2g(1,iq) )
      ENDDO
      !
+     DEALLOCATE(gq2kin)
+     !
      ! ... compute the global number of q+G vectors for each q-point
      !
      ALLOCATE( ngq_g(q_grid%nps) )
@@ -83,7 +86,13 @@ SUBROUTINE set_npwq()
      !
      ! ... compute the maximum G vector index among all q+G in processors
      !
-     npwq_g = MAXVAL( igq_l2g(:,:) )
+     npwq_g = 0 
+     DO iq = 1, q_grid%nps
+        DO ig = 1, ngq(iq)
+           npwq_g = MAX( npwq_g, ig_l2g(igq_q(ig,iq)) )
+        ENDDO
+     ENDDO
+     !npwq_g = MAXVAL( igq_l2g(:,:) )
      !
      CALL mp_max( npwq_g, inter_bgrp_comm )
      CALL mp_max( npwq_g, intra_bgrp_comm )
@@ -98,11 +107,14 @@ SUBROUTINE set_npwq()
      igq_l2g_kdip(:,:) = 0
      !
      DO iq = 1, q_grid%nps
-        CALL gq_l2gmap_kdip( npwq_g, ngq_g(iq), ngq(iq), igq_l2g(1,iq), igq_l2g_kdip(1,iq) ) 
+        ALLOCATE( igq_l2g(ngq(iq)) )
+        DO ig = 1, ngq(iq)
+           igq_l2g(ig) = ig_l2g( igq_q(ig,iq) ) 
+        ENDDO 
+        CALL gq_l2gmap_kdip( npwq_g, ngq_g(iq), ngq(iq), igq_l2g, igq_l2g_kdip(1,iq) )
+        DEALLOCATE( igq_l2g ) 
      ENDDO
      !
-     DEALLOCATE(gq2kin)
-     !
   ENDIF
   !
 END SUBROUTINE
@@ -179,31 +191,31 @@ SUBROUTINE gq_sort( q, ngm, g, ecut, ngq, igq, gq )
 END SUBROUTINE
 !
 !----------------------------------------------------------------------------
-SUBROUTINE gq_l2gmap( ngm, ig_l2g, ngk, igk, igk_l2g )
-  !----------------------------------------------------------------------------
-  !
-  ! ... This subroutine maps local G+k index to the global G vector index
-  ! ... the mapping is used to collect wavefunctions subsets distributed
-  ! ... across processors.
-  ! ... Written by Carlo Cavazzoni
-  !
-  IMPLICIT NONE
-  !
-  ! ... Here the dummy variables
-  !
-  INTEGER, INTENT(IN)  :: ngm, ngk, igk(ngk), ig_l2g(ngm)
-  INTEGER, INTENT(OUT) :: igk_l2g(ngk)
-  INTEGER              :: ig
-  !
-  ! ... input: mapping between local and global G vector index
-  !
-  DO ig = 1, ngk
-     !
-     igk_l2g(ig) = ig_l2g(igk(ig))
-     !
-  END DO
-  !
-END SUBROUTINE
+!SUBROUTINE gq_l2gmap( ngm, ig_l2g, ngk, igk, igk_l2g )
+!  !----------------------------------------------------------------------------
+!  !
+!  ! ... This subroutine maps local G+k index to the global G vector index
+!  ! ... the mapping is used to collect wavefunctions subsets distributed
+!  ! ... across processors.
+!  ! ... Written by Carlo Cavazzoni
+!  !
+!  IMPLICIT NONE
+!  !
+!  ! ... Here the dummy variables
+!  !
+!  INTEGER, INTENT(IN)  :: ngm, ngk, igk(ngk), ig_l2g(ngm)
+!  INTEGER, INTENT(OUT) :: igk_l2g(ngk)
+!  INTEGER              :: ig
+!  !
+!  ! ... input: mapping between local and global G vector index
+!  !
+!  DO ig = 1, ngk
+!     !
+!     igk_l2g(ig) = ig_l2g(igk(ig))
+!     !
+!  END DO
+!  !
+!END SUBROUTINE
 !
 !-----------------------------------------------------------------------
 SUBROUTINE gq_l2gmap_kdip( npw_g, ngk_g, ngk, igk_l2g, igk_l2g_kdip )

Westpp/do_sxx.f90

@@ -33,7 +33,7 @@ SUBROUTINE do_sxx ( )
   USE distribution_center,   ONLY : pert
   USE control_flags,         ONLY : gamma_only 
   USE gvecs,                 ONLY : ngms
-  USE gvect,                 ONLY : g,nl,gstart,ngm_g,ig_l2g,ngm
+  USE gvect,                 ONLY : g,nl,gstart,ngm_g,ngm
   USE cell_base,             ONLY : omega,at,alat
   USE noncollin_module,      ONLY : noncolin,npol 
   USE mp_world,              ONLY : mpime,root

Westpp/westpp_setup.f90

@@ -21,7 +21,7 @@ SUBROUTINE westpp_setup
   USE mp_global,              ONLY : intra_bgrp_comm
   USE pwcom,                  ONLY : nbnd
   USE kinds,                  ONLY : DP
-  USE gvect,                  ONLY : gstart,g,ig_l2g
+  USE gvect,                  ONLY : gstart,g
   USE io_files,               ONLY : tmp_dir
   USE distribution_center,    ONLY : pert,macropert,ifr,rfr,aband
   USE class_idistribute,      ONLY : idistribute

Wfreq/calc_exx2.f90

@@ -22,7 +22,7 @@ SUBROUTINE calc_exx2_gamma( sigma_exx, nb1, nb2 )
   USE io_global,            ONLY : stdout, ionode
   USE io_files,             ONLY : nwordwfc, iunwfc
   USE scf,                  ONLY : rho, rho_core, rhog_core
-  USE gvect,                ONLY : g,nl,gstart,ngm_g,ig_l2g,ngm
+  USE gvect,                ONLY : g,nl,gstart,ngm_g,ngm
   USE gvecs,                ONLY : ngms
   USE gvecw,                ONLY : gcutw
   USE cell_base,            ONLY : tpiba2,omega,tpiba,at,alat
@@ -226,7 +226,7 @@ SUBROUTINE calc_exx2_k( sigma_exx, nb1, nb2 )
   USE io_global,            ONLY : stdout, ionode
   USE io_files,             ONLY : nwordwfc, iunwfc
   USE scf,                  ONLY : rho, rho_core, rhog_core
-  USE gvect,                ONLY : g,nl,gstart,ngm_g,ig_l2g,ngm
+  USE gvect,                ONLY : g,nl,gstart,ngm_g,ngm
   USE gvecs,                ONLY : ngms
   USE gvecw,                ONLY : gcutw
   USE cell_base,            ONLY : tpiba2,omega,tpiba,at,alat

Wfreq/calc_vxc.f90

@@ -22,7 +22,7 @@ SUBROUTINE calc_vxc( sigma_vxcl, sigma_vxcnl )
   USE io_global,            ONLY : stdout, ionode
   USE io_files,             ONLY : nwordwfc, iunwfc
   USE scf,                  ONLY : rho, rho_core, rhog_core
-  USE gvect,                ONLY : g,nl,gstart,ngm_g,ig_l2g,ngm
+  USE gvect,                ONLY : g,nl,gstart,ngm_g,ngm
   USE gvecw,                ONLY : gcutw
   USE cell_base,            ONLY : tpiba2
   USE fft_base,             ONLY : dfftp,dffts

Wfreq/get_brak_hyper_parallel.f90

@@ -21,7 +21,7 @@ SUBROUTINE get_brak_hyper_parallel(dvpsi,NRHS,NLSTEPS,x,brak,idistr)
   USE random_numbers,       ONLY : randy
   USE mp,                   ONLY : mp_sum,mp_circular_shift_left
   USE io_global,            ONLY : stdout, ionode
-  USE gvect,                ONLY : g,nl,gstart,ngm_g,ig_l2g
+  USE gvect,                ONLY : g,nl,gstart,ngm_g
   USE cell_base,            ONLY : tpiba2
   USE fft_base,             ONLY : dfftp,dffts
   USE fft_interfaces,       ONLY : fwfft, invfft
@@ -143,7 +143,7 @@ SUBROUTINE get_brak_hyper_parallel_complex(dvpsi,NRHS,NLSTEPS,x,brak,idistr)
   USE random_numbers,       ONLY : randy
   USE mp,                   ONLY : mp_sum,mp_circular_shift_left
   USE io_global,            ONLY : stdout, ionode
-  USE gvect,                ONLY : g,nl,gstart,ngm_g,ig_l2g
+  USE gvect,                ONLY : g,nl,gstart,ngm_g
   USE cell_base,            ONLY : tpiba2
   USE fft_base,             ONLY : dfftp,dffts
   USE fft_interfaces,       ONLY : fwfft, invfft

Wfreq/solve_wfreq.f90

@@ -42,7 +42,7 @@ SUBROUTINE solve_wfreq_gamma(l_read_restart,l_generate_plot)
   USE mp_world,             ONLY : mpime
   USE mp,                   ONLY : mp_bcast,mp_barrier,mp_sum
   USE io_global,            ONLY : stdout,ionode
-  USE gvect,                ONLY : g,ngm,gstart,ig_l2g
+  USE gvect,                ONLY : g,ngm,gstart
   USE gvecw,                ONLY : gcutw
   USE cell_base,            ONLY : tpiba2,bg,omega
   USE fft_base,             ONLY : dffts
@@ -616,7 +616,7 @@ SUBROUTINE solve_wfreq_k(l_read_restart,l_generate_plot)
   USE mp_world,             ONLY : mpime
   USE mp,                   ONLY : mp_bcast,mp_barrier,mp_sum
   USE io_global,            ONLY : stdout,ionode
-  USE gvect,                ONLY : g,ngm,gstart,ig_l2g
+  USE gvect,                ONLY : g,ngm,gstart
   USE gvecw,                ONLY : gcutw
   USE cell_base,            ONLY : tpiba2,bg,omega
   USE fft_base,             ONLY : dffts

Wfreq/wfreq_setup.f90

@@ -23,7 +23,7 @@ SUBROUTINE wfreq_setup
   USE mp_global,              ONLY : intra_bgrp_comm
   USE pwcom,                  ONLY : nbnd,nks
   USE kinds,                  ONLY : DP
-  USE gvect,                  ONLY : gstart,g,ig_l2g
+  USE gvect,                  ONLY : gstart,g
   USE io_files,               ONLY : tmp_dir
   USE distribution_center,    ONLY : pert,macropert,ifr,rfr,aband
   USE class_idistribute,      ONLY : idistribute

Wstat/davidson_diago.f90

@@ -1168,7 +1168,7 @@ SUBROUTINE do_randomize_q (amat, mglobalstart, mglobalend, iq)
   USE kinds,                ONLY : DP
   USE random_numbers,       ONLY : randy
   USE gvect,                ONLY : g,gstart,ngm_g,ig_l2g
-  USE westcom,              ONLY : dvg,npwqx,npwq,igq_q,igq_l2g
+  USE westcom,              ONLY : dvg,npwqx,npwq,igq_q
   USE constants,            ONLY : tpi
   USE cell_base,            ONLY : tpiba2
   USE mp,                   ONLY : mp_barrier
@@ -1221,8 +1221,8 @@ SUBROUTINE do_randomize_q (amat, mglobalstart, mglobalend, iq)
         qq(:) = q(:) + g(:,ig)
         gnorm2 = (qq(1)**2 + qq(2)**2 + qq(3)**2) * tpiba2
         IF ( gnorm2 < 1.d-8 ) CYCLE
-        rr = random_num_debug(1,igq_l2g(ig,iq))
-        arg = tpi * random_num_debug(2,igq_l2g(ig,iq))
+        rr = random_num_debug(1,ig_l2g(igq_q(ig,iq)))
+        arg = tpi * random_num_debug(2,ig_l2g(igq_q(ig,iq)))
         amat(ig,il1) = CMPLX( rr*COS( arg ), rr*SIN( arg ), KIND=DP) / &
                       (  ( q(1)+g(1,igq_q(ig,iq)) )*( q(1)+g(1,igq_q(ig,iq)) ) + &
                          ( q(2)+g(2,igq_q(ig,iq)) )*( q(2)+g(2,igq_q(ig,iq)) ) + &

Wstat/wstat_setup.f90

@@ -20,7 +20,7 @@ SUBROUTINE wstat_setup
   USE mp,                     ONLY : mp_max
   USE mp_global,              ONLY : intra_bgrp_comm
   USE kinds,                  ONLY : DP
-  USE gvect,                  ONLY : gstart,g,ig_l2g,ngm,ngmx
+  USE gvect,                  ONLY : gstart,g,ngm,ngmx
   USE constants,              ONLY : e2,fpi
   USE cell_base,              ONLY : tpiba2
   USE io_files,               ONLY : tmp_dir