Merge branch 'dfpt_band_parallel' into 'develop'

Add distributed band parallelization to Wstat

See merge request west-devel/West!35

.gitlab-ci.yml

@@ -54,7 +54,7 @@ stages:
     - make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
     - make -j4 all
     - cd test-suite
-    - make NP=$CI_NP NI=$CI_NI NT=$CI_NT
+    - make NP=$CI_NP NI=$CI_NI NB=$CI_NB NT=$CI_NT
   artifacts:
     when: on_failure
     paths:
@@ -83,6 +83,7 @@ gcc840_t:
   variables:
     CI_NP: 8
     CI_NI: 1
+    CI_NB: 1
     CI_NT: 1
   extends:
     - .template_bot_start
@@ -92,7 +93,8 @@ gcc840_t:
 gcc930_t:
   variables:
     CI_NP: 8
-    CI_NI: 1
+    CI_NI: 2
+    CI_NB: 2
     CI_NT: 1
   extends:
     - .template_bot_start
@@ -103,9 +105,10 @@ gcc930_t:
 
 gcc840_t2:
   variables:
-    CI_NP: 4
+    CI_NP: 8
     CI_NI: 2
-    CI_NT: 1
+    CI_NB: 1
+    CI_NT: 2
   only:
     - schedules
   extends:
@@ -115,8 +118,9 @@ gcc840_t2:
 
 gcc930_t2:
   variables:
-    CI_NP: 2
-    CI_NI: 2
+    CI_NP: 8
+    CI_NI: 1
+    CI_NB: 2
     CI_NT: 2
   only:
     - schedules

DFPT_kernel/Makefile

@@ -9,6 +9,7 @@ MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG)../../LA
           $(MOD_FLAG)../Tools \
           $(MOD_FLAG)../FFT_kernel \
           $(MOD_FLAG)../Coulomb_kernel \
+          $(MOD_FLAG)../Para_kernel \
           $(MOD_FLAG).
 IFLAGS=
 

DFPT_kernel/apply_sternheimerop_to_m_wfcs.f90

@@ -54,7 +54,11 @@ SUBROUTINE apply_sternheimerop_to_m_wfcs(nbndval, psi, hpsi, e, alpha, m)
   IF(l_kinetic_only) THEN
      CALL k_psi( npwx, npw, m, psi, hpsi )
   ELSE
-     CALL h_psi( npwx, npw, m, psi, hpsi )
+     !
+     ! use h_psi_, i.e. h_psi without band parallelization, as wstat
+     ! handles band parallelization separately in dfpt_module
+     !
+     CALL h_psi_( npwx, npw, m, psi, hpsi )
   ENDIF
   !
   !   then we compute the operator H-epsilon S

DFPT_kernel/dfpt_module.f90

@@ -23,31 +23,29 @@ MODULE dfpt_module
       !-----------------------------------------------------------------------
       !
       USE kinds,                 ONLY : DP
-      USE constants,             ONLY : tpi
       USE io_global,             ONLY : stdout
-      USE wvfct,                 ONLY : nbnd,g2kin,et
-      USE fft_base,              ONLY : dfftp,dffts
-      USE gvect,                 ONLY : nl,nl,gstart,g,ngm
+      USE wvfct,                 ONLY : nbnd,et
+      USE fft_base,              ONLY : dffts
+      USE gvect,                 ONLY : gstart
       USE wavefunctions_module,  ONLY : evc,psic
-      USE gvecw,                 ONLY : gcutw
       USE mp,                    ONLY : mp_sum,mp_barrier,mp_bcast
-      USE mp_global,             ONLY : inter_image_comm,inter_pool_comm,my_image_id
+      USE mp_global,             ONLY : inter_image_comm,inter_pool_comm,my_image_id,inter_bgrp_comm
       USE fft_at_k,              ONLY : single_fwfft_k,single_invfft_k
       USE fft_at_gamma,          ONLY : single_fwfft_gamma,single_invfft_gamma,double_fwfft_gamma,double_invfft_gamma
-      USE fft_interfaces,        ONLY : fwfft, invfft
       USE buffers,               ONLY : get_buffer
       USE noncollin_module,      ONLY : noncolin,npol
       USE bar,                   ONLY : bar_type,start_bar_type,update_bar_type,stop_bar_type
-      USE pwcom,                 ONLY : current_spin,wk,nks,nelup,neldw,isk,xk,npw,npwx,lsda,nkstot,&
+      USE pwcom,                 ONLY : current_spin,nelup,neldw,isk,xk,npw,npwx,lsda,&
                                       & current_k,ngk,igk_k
-      USE cell_base,             ONLY : tpiba2,omega,at
-      USE control_flags,         ONLY : gamma_only, io_level
-      USE io_files,              ONLY : tmp_dir, nwordwfc, iunwfc, diropn
-      USE uspp,                  ONLY : nkb, vkb, okvan
+      USE cell_base,             ONLY : omega
+      USE control_flags,         ONLY : gamma_only
+      USE uspp,                  ONLY : nkb, vkb
       USE westcom,               ONLY : nbnd_occ,iuwfc,lrwfc,npwqx,npwq,igq_q,fftdriver
       USE io_push,               ONLY : io_push_title
-      USE mp_world,              ONLY : mpime,world_comm
+      USE mp_world,              ONLY : world_comm
       USE types_bz_grid,         ONLY : k_grid, q_grid, compute_phase
+      USE class_idistribute,     ONLY : idistribute
+      USE distribution_center,   ONLY : occband
       !
       IMPLICIT NONE
       !
@@ -61,14 +59,15 @@ MODULE dfpt_module
       !
       ! Workspace
       !
-      INTEGER :: ipert, ig, ir, ibnd, iks, ikqs, ikq, ik, is
-      INTEGER :: i, j, k
+      INTEGER :: ipert, ig, ir, ibnd, ibnd2, lbnd, iks, ikqs, ikq, ik, is
       INTEGER :: nbndval, ierr
       INTEGER :: npwkq
       !
       REAL(DP) :: g0(3)
       REAL(DP) :: anorm
       REAL(DP), ALLOCATABLE :: eprec(:)
+      REAL(DP), ALLOCATABLE :: eprec_loc(:)
+      REAL(DP), ALLOCATABLE :: et_loc(:)
       !
       COMPLEX(DP), ALLOCATABLE :: dvpsi(:,:),dpsi(:,:)
       COMPLEX(DP), ALLOCATABLE :: aux_r(:),aux_g(:)
@@ -79,8 +78,6 @@ MODULE dfpt_module
       !
       TYPE(bar_type) :: barra
       !
-      LOGICAL :: conv_dfpt
-      LOGICAL :: exst,exst_mem
       LOGICAL :: l_dost
       !
       CHARACTER(LEN=512) :: title
@@ -98,6 +95,8 @@ MODULE dfpt_module
       ENDIF
       CALL io_push_title(TRIM(ADJUSTL(title)))
       !
+      occband = idistribute()
+      !
       dng=0.0_DP
       !
       CALL start_bar_type( barra, 'dfpt', MAX(m,1) * k_grid%nps )
@@ -124,6 +123,8 @@ MODULE dfpt_module
          !
          nbndval = nbnd_occ(iks)
          !
+         CALL occband%init( nbndval, 'b', 'occband', .FALSE. )
+         !
          ! ... Number of G vectors for PW expansion of wfs at k
          !
          npw = ngk(iks)
@@ -163,10 +164,18 @@ MODULE dfpt_module
          !
          !
          ALLOCATE(eprec(nbndval))
+         ALLOCATE(eprec_loc(occband%nloc))
+         ALLOCATE(et_loc(occband%nloc))
          CALL set_eprec(nbndval,evc(1,1),eprec)
          !
-         ALLOCATE(dvpsi(npwx*npol,nbndval))
-         ALLOCATE(dpsi(npwx*npol,nbndval))
+         DO lbnd = 1,occband%nloc
+            ibnd = occband%l2g(lbnd)
+            eprec_loc(lbnd) = eprec(ibnd)
+            et_loc(lbnd) = et(ibnd,ikqs)
+         ENDDO
+         !
+         ALLOCATE(dvpsi(npwx*npol,occband%nloc))
+         ALLOCATE(dpsi(npwx*npol,occband%nloc))
          !
          DO ipert = 1, m
             !
@@ -193,31 +202,38 @@ MODULE dfpt_module
             IF(gamma_only) THEN
                !
                ! double bands @ gamma
-               DO ibnd=1,nbndval-MOD(nbndval,2),2
+               DO lbnd = 1,occband%nloc-MOD(occband%nloc,2),2
                   !
-                  CALL double_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),evc(1,ibnd+1),psic,'Wave')
+                  ibnd = occband%l2g(lbnd)
+                  ibnd2 = occband%l2g(lbnd+1)
+                  !
+                  CALL double_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),evc(1,ibnd2),psic,'Wave')
                   DO CONCURRENT (ir=1:dffts%nnr)
                      psic(ir) = psic(ir) * REAL(aux_r(ir),KIND=DP)
                   ENDDO
-                  CALL double_fwfft_gamma(dffts,npw,npwx,psic,dvpsi(1,ibnd),dvpsi(1,ibnd+1),'Wave')
+                  CALL double_fwfft_gamma(dffts,npw,npwx,psic,dvpsi(1,lbnd),dvpsi(1,lbnd+1),'Wave')
                   !
                ENDDO
                !
                ! single band @ gamma
-               IF( MOD(nbndval,2) == 1 ) THEN
-                  ibnd=nbndval
+               IF( MOD(occband%nloc,2) == 1 ) THEN
+                  !
+                  lbnd = occband%nloc
+                  ibnd = occband%l2g(lbnd)
                   !
                   CALL single_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),psic,'Wave')
                   DO CONCURRENT (ir=1:dffts%nnr)
                      psic(ir) = CMPLX( REAL(psic(ir),KIND=DP) * REAL(aux_r(ir),KIND=DP), 0._DP, KIND=DP)
                   ENDDO
-                  CALL single_fwfft_gamma(dffts,npw,npwx,psic,dvpsi(1,ibnd),'Wave')
+                  CALL single_fwfft_gamma(dffts,npw,npwx,psic,dvpsi(1,lbnd),'Wave')
                   !
                ENDIF
                !
             ELSE
                !
-               DO ibnd = 1, nbndval
+               DO lbnd = 1,occband%nloc
+                  !
+                  ibnd = occband%l2g(lbnd)
                   !
                   ! ... inverse Fourier transform of wfs at [k-q]: (k-q+)G ---> R
                   !
@@ -233,14 +249,16 @@ MODULE dfpt_module
                   ! Fourier transform product of wf at [k-q], phase and
                   ! perturbation of wavevector q: R ---> (k+)G
                   !
-                  CALL single_fwfft_k(dffts,npw,npwx,psic,dvpsi(1,ibnd),'Wave',igk_k(1,iks))
+                  CALL single_fwfft_k(dffts,npw,npwx,psic,dvpsi(1,lbnd),'Wave',igk_k(1,iks))
                   !
                   ! dv|psi> is in dvpsi
                   !
                ENDDO
                !
                IF (noncolin) THEN
-                  DO ibnd = 1, nbndval
+                  DO lbnd = 1,occband%nloc
+                     !
+                     ibnd = occband%l2g(lbnd)
                      !
                      CALL single_invfft_k(dffts,npwkq,npwx,evckmq(npwx+1,ibnd),psic,'Wave',igk_k(1,ikqs))
                      !
@@ -248,7 +266,7 @@ MODULE dfpt_module
                         psic(ir) = psic(ir) * phase(ir) * aux_r(ir)
                      ENDDO
                      !
-                     CALL single_fwfft_k(dffts,npw,npwx,psic,dvpsi(npwx+1,ibnd),'Wave',igk_k(1,iks))
+                     CALL single_fwfft_k(dffts,npw,npwx,psic,dvpsi(npwx+1,lbnd),'Wave',igk_k(1,iks))
                      !
                   ENDDO
                ENDIF
@@ -260,9 +278,9 @@ MODULE dfpt_module
             !
             ! - P_c | dvpsi >
             !
-            CALL apply_alpha_pc_to_m_wfcs( nbndval, nbndval, dvpsi, (-1._DP,0._DP) )
+            CALL apply_alpha_pc_to_m_wfcs( nbndval, occband%nloc, dvpsi, (-1._DP,0._DP) )
             !
-            CALL precondition_m_wfcts( nbndval, dvpsi, dpsi, eprec )
+            CALL precondition_m_wfcts( occband%nloc, dvpsi, dpsi, eprec_loc )
             !
             IF( l_dost) THEN
                !
@@ -270,7 +288,7 @@ MODULE dfpt_module
                ! The Hamiltonian is evaluated at the k-point current_k in h_psi
                ! (see also PHonon/PH/cch_psi_all.f90, where H_(k+q) is evaluated)
                !
-               CALL linsolve_sternheimer_m_wfcts (nbndval, nbndval, dvpsi, dpsi, et(1,ikqs), eprec, tr2, ierr )
+               CALL linsolve_sternheimer_m_wfcts (nbndval, occband%nloc, dvpsi, dpsi, et_loc, eprec_loc, tr2, ierr )
                !
                IF(ierr/=0) THEN
                   WRITE(stdout, '(7X,"** WARNING : PERT ",i8," iks ",I8," not converged, ierr = ",i8)') ipert,iks,ierr
@@ -285,9 +303,11 @@ MODULE dfpt_module
             IF(gamma_only) THEN
                !
                ! double band @ gamma
-               DO ibnd=1,nbndval
+               DO lbnd = 1,occband%nloc
+                  !
+                  ibnd = occband%l2g(lbnd)
                   !
-                  CALL double_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),dpsi(1,ibnd),psic,'Wave')
+                  CALL double_invfft_gamma(dffts,npw,npwx,evc(1,ibnd),dpsi(1,lbnd),psic,'Wave')
                   DO CONCURRENT (ir=1:dffts%nnr)
                      aux_r(ir) = aux_r(ir) + CMPLX( REAL( psic(ir),KIND=DP) * DIMAG( psic(ir)) , 0.0_DP, KIND=DP)
                   ENDDO
@@ -298,7 +318,9 @@ MODULE dfpt_module
                !
                ALLOCATE( dpsic(dffts%nnr) )
                !
-               DO ibnd = 1, nbndval
+               DO lbnd = 1,occband%nloc
+                  !
+                  ibnd = occband%l2g(lbnd)
                   !
                   ! inverse Fourier transform of wavefunction at [k-q]: (k-q+)G ---> R
                   !
@@ -306,7 +328,7 @@ MODULE dfpt_module
                   !
                   ! inverse Fourier transform of perturbed wavefunction: (k+)G ---> R
                   !
-                  CALL single_invfft_k(dffts,npw,npwx,dpsi(1,ibnd),dpsic,'Wave',igk_k(1,iks))
+                  CALL single_invfft_k(dffts,npw,npwx,dpsi(1,lbnd),dpsic,'Wave',igk_k(1,iks))
                   !
                   DO CONCURRENT (ir = 1: dffts%nnr)
                      aux_r(ir) = aux_r(ir) + CONJG( psic(ir) * phase(ir) ) * dpsic(ir)
@@ -315,11 +337,13 @@ MODULE dfpt_module
                ENDDO
                !
                IF (noncolin) THEN
-                  DO ibnd = 1, nbndval 
+                  DO lbnd = 1,occband%nloc
+                     !
+                     ibnd = occband%l2g(lbnd)
                      !
                      CALL single_invfft_k(dffts,npwkq,npwx,evckmq(npwx+1,ibnd),psic,'Wave',igk_k(1,ikqs))
                      !
-                     CALL single_invfft_k(dffts,npw,npwx,dpsi(npwx+1,ibnd),dpsic,'Wave',igk_k(1,iks))
+                     CALL single_invfft_k(dffts,npw,npwx,dpsi(npwx+1,lbnd),dpsic,'Wave',igk_k(1,iks))
                      !
                      DO CONCURRENT (ir = 1: dffts%nnr)
                         aux_r(ir) = aux_r(ir) + CONJG( psic(ir) * phase(ir) ) * dpsic(ir)
@@ -332,6 +356,10 @@ MODULE dfpt_module
                !
             ENDIF
             !
+            ! Sum up aux_r from band groups
+            !
+            CALL mp_sum(aux_r,inter_bgrp_comm)
+            !
             ! The perturbation is in aux_r
             !
             ALLOCATE( aux_g(npwqx) )
@@ -356,6 +384,8 @@ MODULE dfpt_module
          IF( m == 0 ) CALL update_bar_type( barra, 'dfpt', 1 )
          !
          DEALLOCATE( eprec )
+         DEALLOCATE( eprec_loc )
+         DEALLOCATE( et_loc )
          DEALLOCATE( dpsi )
          DEALLOCATE( dvpsi )
          !

DFPT_kernel/make.depend

@@ -7,13 +7,9 @@ apply_sternheimerop_to_m_wfcs.o : ../../Modules/uspp.o
 apply_sternheimerop_to_m_wfcs.o : ../../Modules/wavefunctions.o
 apply_sternheimerop_to_m_wfcs.o : ../../PW/src/pwcom.o
 apply_sternheimerop_to_m_wfcs.o : ../Modules/westcom.o
-dfpt_module.o : ../../FFTXlib/fft_interfaces.o
 dfpt_module.o : ../../Modules/cell_base.o
-dfpt_module.o : ../../Modules/constants.o
 dfpt_module.o : ../../Modules/control_flags.o
 dfpt_module.o : ../../Modules/fft_base.o
-dfpt_module.o : ../../Modules/gvecw.o
-dfpt_module.o : ../../Modules/io_files.o
 dfpt_module.o : ../../Modules/io_global.o
 dfpt_module.o : ../../Modules/kind.o
 dfpt_module.o : ../../Modules/mp.o
@@ -28,6 +24,8 @@ dfpt_module.o : ../../PW/src/pwcom.o
 dfpt_module.o : ../FFT_kernel/fft_at_gamma.o
 dfpt_module.o : ../FFT_kernel/fft_at_k.o
 dfpt_module.o : ../Modules/westcom.o
+dfpt_module.o : ../Para_kernel/class_idistribute.o
+dfpt_module.o : ../Para_kernel/distribution_center.o
 dfpt_module.o : ../Tools/bar.o
 dfpt_module.o : ../Tools/io_push.o
 dfpt_module.o : ../Tools/types_bz_grid.o

Wfreq/make.depend

@@ -204,11 +204,8 @@ wfreq.o : ../../Modules/mp.o
 wfreq.o : ../../Modules/mp_global.o
 wfreq.o : ../Modules/westcom.o
 wfreq.o : ../Tools/west_environment.o
-wfreq_readin.o : ../../Modules/io_files.o
-wfreq_readin.o : ../../Modules/io_global.o
-wfreq_readin.o : ../../Modules/ions_base.o
-wfreq_readin.o : ../../Modules/mp.o
-wfreq_readin.o : ../../Modules/noncol.o
+wfreq_readin.o : ../../Modules/funct.o
+wfreq_readin.o : ../../Modules/mp_bands.o
 wfreq_readin.o : ../../Modules/recvec.o
 wfreq_readin.o : ../../Modules/uspp.o
 wfreq_readin.o : ../../PW/src/pwcom.o

Wfreq/wfreq_readin.f90

@@ -14,25 +14,16 @@
 SUBROUTINE wfreq_readin()
   !-----------------------------------------------------------------------
   !
-  USE ions_base,        ONLY : nat
   USE uspp,             ONLY : okvan
-  USE io_files,         ONLY : tmp_dir, prefix
-  USE io_global,        ONLY : stdout
-  USE noncollin_module, ONLY : noncolin
-  USE mp,               ONLY : mp_bcast
   USE gvecs,            ONLY : doublegrid
   USE spin_orb,         ONLY : domag
+  USE mp_bands,         ONLY : nbgrp
+  USE funct,            ONLY : dft_is_hybrid
   !
   IMPLICIT NONE
   !
-  ! Workspace
-  !
-  INTEGER :: iunit =5, ios
-  !
   CALL start_clock('wfreq_readin')
   !
-  !CALL fetch_namelist(3,(/1,2,3/))
-  !
   ! READ INPUT_WEST
   !
   CALL fetch_input_yml(1,(/1/),.TRUE.,.FALSE.)
@@ -40,14 +31,14 @@ SUBROUTINE wfreq_readin()
   ! read the input file produced by the pwscf program
   ! allocate memory and recalculate what is needed
   !
-  !CALL read_file( )
   CALL read_pwout( )
   !
   ! PW checks
   !
   IF (domag) CALL errore('wfreq_readin','domag version not available',1)
   IF (okvan) CALL errore('wfreq_readin','ultrasoft pseudopotential not implemented',1)
-  IF (doublegrid) CALL errore('wfreq_readin', 'double grid not implemented',1)
+  IF (doublegrid) CALL errore('wfreq_readin','double grid not implemented',1)
+  IF (nbgrp > 1 .AND. dft_is_hybrid()) CALL errore('wfreq_readin','band groups not implemented for hybrids',1)
   !
   ! READ other sections of the input file
   !

Wstat/make.depend

@@ -43,6 +43,7 @@ wstat_memory_report.o : ../../Modules/control_flags.o
 wstat_memory_report.o : ../../Modules/fft_base.o
 wstat_memory_report.o : ../../Modules/io_global.o
 wstat_memory_report.o : ../../Modules/kind.o
+wstat_memory_report.o : ../../Modules/mp_bands.o
 wstat_memory_report.o : ../../Modules/mp_world.o
 wstat_memory_report.o : ../../Modules/noncol.o
 wstat_memory_report.o : ../../Modules/recvec.o
@@ -51,15 +52,12 @@ wstat_memory_report.o : ../../PW/src/pwcom.o
 wstat_memory_report.o : ../Libraries/Json/json_module.o
 wstat_memory_report.o : ../Modules/westcom.o
 wstat_memory_report.o : ../Para_kernel/distribution_center.o
-wstat_readin.o : ../../Modules/io_files.o
-wstat_readin.o : ../../Modules/io_global.o
-wstat_readin.o : ../../Modules/ions_base.o
-wstat_readin.o : ../../Modules/mp.o
-wstat_readin.o : ../../Modules/mp_world.o
-wstat_readin.o : ../../Modules/noncol.o
+wstat_readin.o : ../../Modules/funct.o
+wstat_readin.o : ../../Modules/mp_bands.o
 wstat_readin.o : ../../Modules/recvec.o
 wstat_readin.o : ../../Modules/uspp.o
 wstat_readin.o : ../../PW/src/pwcom.o
+wstat_readin.o : ../Modules/westcom.o
 wstat_restart.o : ../../Modules/io_files.o
 wstat_restart.o : ../../Modules/io_global.o
 wstat_restart.o : ../../Modules/kind.o

Wstat/wstat_memory_report.f90

@@ -22,6 +22,7 @@ SUBROUTINE wstat_memory_report()
   USE gvecs,               ONLY : ngms
   USE uspp,                ONLY : nkb
   USE control_flags,       ONLY : gamma_only
+  USE mp_bands,            ONLY : nbgrp
   USE mp_world,            ONLY : mpime,root
   USE westcom,             ONLY : nbnd_occ,n_pdep_basis,npwqx,logfile
   USE distribution_center, ONLY : pert
@@ -141,15 +142,15 @@ SUBROUTINE wstat_memory_report()
   WRITE(stdout,'(5x,"[MEM] Allocated arrays      ",5x,"est. size (Mb)", 5x,"dimensions")')
   WRITE(stdout,'(5x,"[MEM] ----------------------------------------------------------")')
   !
-  mem_partial = (1.0_DP/Mb)*complex_size*npwx*npol*nbnd_occ(1)
+  mem_partial = (1.0_DP/Mb)*complex_size*npwx*npol*((nbnd_occ(1)-1)/nbgrp+1)
   WRITE( stdout, '(5x,"[MEM] dvpsi                   ",f10.2," Mb", 5x,"(",i7,",",i5,")")') &
-     mem_partial, npwx*npol, nbnd_occ(1)
+     mem_partial, npwx*npol, ((nbnd_occ(1)-1)/nbgrp+1)
   IF( mpime == root ) CALL json%add( 'memory.dvpsi', mem_partial )
   mem_tot = mem_tot + mem_partial
   !
-  mem_partial = (1.0_DP/Mb)*complex_size*npwx*npol*nbnd_occ(1)
+  mem_partial = (1.0_DP/Mb)*complex_size*npwx*npol*((nbnd_occ(1)-1)/nbgrp+1)
   WRITE( stdout, '(5x,"[MEM] dpsi                    ",f10.2," Mb", 5x,"(",i7,",",i5,")")') &
-     mem_partial, npwx*npol, nbnd_occ(1)
+     mem_partial, npwx*npol, ((nbnd_occ(1)-1)/nbgrp+1)
   IF( mpime == root ) CALL json%add( 'memory.dpsi', mem_partial )
   mem_tot = mem_tot + mem_partial
   !

Wstat/wstat_readin.f90

@@ -14,26 +14,17 @@
 SUBROUTINE wstat_readin()
   !-----------------------------------------------------------------------
   !
-  USE ions_base,        ONLY : nat
   USE uspp,             ONLY : okvan
-  USE io_files,         ONLY : tmp_dir, prefix
-  USE io_global,        ONLY : stdout
-  USE noncollin_module, ONLY : noncolin
-  USE mp,               ONLY : mp_bcast
-  USE mp_world,         ONLY : nproc,mpime,root
   USE gvecs,            ONLY : doublegrid
   USE spin_orb,         ONLY : domag
+  USE mp_bands,         ONLY : nbgrp
+  USE funct,            ONLY : dft_is_hybrid
+  USE westcom,          ONLY : l_kinetic_only
   !
   IMPLICIT NONE
   !
-  ! Workspace
-  !
-  INTEGER :: iunit =5, ios
-  !
   CALL start_clock('wstat_readin')
   !
-  !CALL fetch_namelist(2,(/1,2/))
-  !
   ! READ INPUT_WEST
   !
   CALL fetch_input_yml(1,(/1/),.TRUE.,.FALSE.)
@@ -41,14 +32,17 @@ SUBROUTINE wstat_readin()
   ! read the input file produced by the pwscf program
   ! allocate memory and recalculate what is needed
   !
-  !CALL read_file( )
   CALL read_pwout( )
   !
   ! PW checks
   !
   IF (domag) CALL errore('wstat_readin','domag version not available',1)
   IF (okvan) CALL errore('wstat_readin','ultrasoft pseudopotential not implemented',1)
-  IF (doublegrid) CALL errore('wstat_readin', 'double grid not implemented',1)
+  IF (doublegrid) CALL errore('wstat_readin','double grid not implemented',1)
+  IF (nbgrp > 1) THEN
+     IF (dft_is_hybrid()) CALL errore('wstat_readin','band groups not implemented for hybrids',1)
+     IF (l_kinetic_only) CALL errore('wstat_readin','band groups not implemented for kinetic only',1)
+  ENDIF
   !
   ! READ other sections of the input file
   !

test-suite/maketest.inc

@@ -4,6 +4,7 @@
 
 export NP=2 # Number of MPI processes
 export NI=1 # Number of images
+export NB=1 # Number of band groups
 export NT=1 # Number of OpenMP threads
 
 #
@@ -25,5 +26,6 @@ export WGET=wget -N -q
 ###### DO NOT TOUCH BELOW ######
 
 export NIMAGE=${NI}
+export NBAND=${NB}
 export OMP_NUM_THREADS=${NT}
 

test-suite/test001/Makefile

@@ -15,7 +15,7 @@ pw:
 	${PARA_PREFIX_QE} ${BINDIR}/pw.x -i pw.in > pw.out 2> pw.err
 
 wstat: pw
-	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out 2> wstat.err
+	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -nband ${NBAND} -i wstat.in > wstat.out 2> wstat.err
 
 wfreq: wstat
 	${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out 2> wfreq.err

test-suite/test002/Makefile

@@ -15,7 +15,7 @@ pw:
 	${PARA_PREFIX_QE} ${BINDIR}/pw.x -i pw.in > pw.out 2> pw.err
 
 wstat: pw
-	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out 2> wstat.err
+	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -nband ${NBAND} -i wstat.in > wstat.out 2> wstat.err
 
 wfreq: wstat
 	${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out 2> wfreq.err

test-suite/test003/Makefile

@@ -15,7 +15,7 @@ pw:
 	${PARA_PREFIX_QE} ${BINDIR}/pw.x -i pw.in > pw.out 2> pw.err
 
 wstat: pw
-	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out 2> wstat.err
+	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -nband ${NBAND} -i wstat.in > wstat.out 2> wstat.err
 
 wfreq: wstat
 	${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out 2> wfreq.err

test-suite/test004/Makefile

@@ -15,7 +15,7 @@ pw:
 	${PARA_PREFIX_QE} ${BINDIR}/pw.x -i pw.in > pw.out 2> pw.err
 
 wstat: pw
-	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out 2> wstat.err
+	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -nband ${NBAND} -i wstat.in > wstat.out 2> wstat.err
 
 wfreq: wstat
 	${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out 2> wfreq.err

test-suite/test005/Makefile

@@ -15,7 +15,7 @@ pw:
 	${PARA_PREFIX_QE} ${BINDIR}/pw.x -i pw.in > pw.out 2> pw.err
 
 wstat: pw
-	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out 2> wstat.err
+	${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -nband ${NBAND} -i wstat.in > wstat.out 2> wstat.err
 
 wfreq: wstat
 	${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out 2> wfreq.err