pdep_io of previous commit was crashing.

.gitignore

+*.o 
+*.x 
+*.mod
+*.save
+*.restart
+*.upf
+*.UPF
+*.dSYM
+*.a
+*.in
+*.out

IO_kernel/pdep_db.f90

@@ -53,7 +53,7 @@ MODULE pdep_db
       ! I/O 
       !
       INTEGER, INTENT(IN), OPTIONAL :: iq
-      LOGICAL, INTENT(OUT), OPTIONAL :: lprintinfo
+      LOGICAL, INTENT(IN), OPTIONAL :: lprintinfo
       !
       ! Workspace
       ! 

IO_kernel/pdep_io.f90

@@ -20,6 +20,7 @@ MODULE pdep_io
   USE westcom,      ONLY : npwq, npwq_g, npwqx, ngq, ngq_g, npwqx, igq_q !, igq_l2g_kdip
   USE gvect,        ONLY : ig_l2g
   USE json_module,  ONLY : json_file
+  USE control_flags,   ONLY : gamma_only
   USE base64_module 
   !
   IMPLICIT NONE
@@ -52,62 +53,118 @@ MODULE pdep_io
       CHARACTER(LEN=30) :: endian
       INTEGER :: npwqx_g 
       INTEGER, ALLOCATABLE :: igq_l2g_kdip(:), igq_l2g(:)
-      INTEGER, PARAMETER :: default_iq = 1 
+      INTEGER, PARAMETER :: default_iq = 1
       INTEGER :: iq_ 
       !
       IF( PRESENT(iq) ) THEN 
-         iq_ = iq 
+         iq_ = iq
       ELSE
          iq_ = default_iq
-      ENDIF
-      ! 
-      ndim = ngq_g(iq_)
-      !
-      npwqx_g = MAXVAL( ngq_g(:) )
-      ALLOCATE( igq_l2g_kdip(npwqx_g) )
-      igq_l2g_kdip(:) = 0
-      !
-      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 )
-      DEALLOCATE( igq_l2g )
-      !
-      ALLOCATE( tmp_vec(npwq_g) )
-      tmp_vec=0._DP
-      !
-      CALL mergewf( pdepg(:), tmp_vec, npwq, igq_l2g_kdip, me_bgrp, nproc_bgrp, root_bgrp, intra_bgrp_comm)
-      DEALLOCATE( igq_l2g_kdip ) 
-      !
-      IF(me_bgrp==root_bgrp) THEN 
-         !
-         nbytes = SIZEOF(tmp_vec(1)) * ndim
-         nlen = lenbase64(nbytes)
-         ALLOCATE(CHARACTER(LEN=nlen) :: charbase64)
-         CALL base64_encode_complex(tmp_vec(1:ndim), ndim, charbase64) 
-         !
-         IF( islittleendian() ) THEN 
-            endian = '"islittleendian" : true'
-         ELSE
-            endian = '"islittleendian" : false'
-         ENDIF  
-         !
-         OPEN( NEWUNIT=iunit, FILE = TRIM(fname) )
-         WRITE( iunit, '(a)' ) '{'
-         WRITE( iunit, '(a,i0,a)' ) '"meta" : { "name" : "eigenpotential", "type" : "complex double", "space" : "G",&
-                      "ndim" : ', ndim, ', "encoding" : "base64", '//TRIM(endian)//' }'
-         WRITE( iunit, '(a)') ', "data" : ' 
-         WRITE( iunit, '(a)' ) '"'//charbase64//'"'
-         WRITE( iunit, '(a)' ) '}'
-         CLOSE( iunit ) 
-         !
-         DEALLOCATE( charbase64 )
-         !
-      END IF
+      ENDIF 
       !
-      DEALLOCATE( tmp_vec )
+      IF ( .NOT. gamma_only) THEN
+         !
+         ! Resume all components 
+         !
+         ndim = ngq_g(iq_)
+         !
+         ! <NEW>
+         !
+         npwqx_g = MAXVAL( ngq_g(:) )
+         ALLOCATE( igq_l2g_kdip(npwqx_g) )
+         igq_l2g_kdip(:) = 0
+         !
+         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 )
+         DEALLOCATE( igq_l2g )
+         !
+         ! </NEW>
+         ! 
+!         npwq_g = MAXVAL(igq_l2g_kdip(1:ndim,iq))
+!         CALL mp_max(npwq_g,intra_pool_comm)
+!         CALL mp_max(npwq_g,intra_bgrp_comm)
+         !
+         ALLOCATE( tmp_vec(npwq_g) )
+         tmp_vec=0._DP
+         !
+         CALL mergewf( pdepg(:), tmp_vec, npwq, igq_l2g_kdip, me_bgrp, nproc_bgrp, root_bgrp, intra_bgrp_comm)
+         DEALLOCATE( igq_l2g_kdip ) 
+         !
+         ! ONLY ROOT W/IN BGRP WRITES
+         !
+         IF(me_bgrp==root_bgrp) THEN 
+            !
+            nbytes = SIZEOF(tmp_vec(1)) * ndim
+            nlen = lenbase64(nbytes)
+            ALLOCATE(CHARACTER(LEN=nlen) :: charbase64)
+            CALL base64_encode_complex(tmp_vec(1:ndim), ndim, charbase64) 
+            !
+            IF( islittleendian() ) THEN 
+               endian = '"islittleendian" : true'
+            ELSE
+               endian = '"islittleendian" : false'
+            ENDIF  
+            !
+            OPEN( NEWUNIT=iunit, FILE = TRIM(fname) )
+            WRITE( iunit, '(a)' ) '{'
+            WRITE( iunit, '(a,i0,a)' ) '"meta" : { "name" : "eigenpotential", "type" : "complex double", "space" : "G",&
+                         "ndim" : ', ndim, ', "encoding" : "base64", '//TRIM(endian)//' }'
+            WRITE( iunit, '(a)') ', "data" : ' 
+            WRITE( iunit, '(a)' ) '"'//charbase64//'"'
+            WRITE( iunit, '(a)' ) '}'
+            CLOSE( iunit ) 
+            !
+            DEALLOCATE( charbase64 )
+            !
+         END IF
+         !
+         DEALLOCATE( tmp_vec )
       !
+      ELSE
+         !
+         ! Resume all components 
+         !
+         ALLOCATE( tmp_vec(npwq_g) )
+         tmp_vec=0._DP
+         !
+         CALL mergewf( pdepg(:), tmp_vec, npwq, ig_l2g(1:npwq), me_bgrp, nproc_bgrp, root_bgrp, intra_bgrp_comm) 
+         !
+         ! ONLY ROOT W/IN BGRP WRITES
+         !
+         IF(me_bgrp==root_bgrp) THEN 
+            !
+            ndim = npwq_g
+            nbytes = SIZEOF(tmp_vec(1)) * ndim
+            nlen = lenbase64(nbytes)
+            ALLOCATE(CHARACTER(LEN=nlen) :: charbase64)
+            CALL base64_encode_complex(tmp_vec(1:ndim), ndim, charbase64) 
+            !
+            IF( islittleendian() ) THEN 
+               endian = '"islittleendian" : true'
+            ELSE
+               endian = '"islittleendian" : false'
+            ENDIF  
+            !
+            OPEN( NEWUNIT=iunit, FILE = TRIM(fname) )
+            WRITE( iunit, '(a)' ) '{'
+            WRITE( iunit, '(a,i0,a)' ) '"meta" : { "name" : "eigenpotential", "type" : "complex double", "space" : "G",&
+                         "ndim" : ', ndim, ', "encoding" : "base64", '//TRIM(endian)//' }'
+            WRITE( iunit, '(a)') ', "data" : ' 
+            WRITE( iunit, '(a)' ) '"'//charbase64//'"'
+            WRITE( iunit, '(a)' ) '}'
+            CLOSE( iunit ) 
+            !
+            DEALLOCATE( charbase64 )
+            !
+         ENDIF
+         !
+         DEALLOCATE( tmp_vec )
+         !
+      ENDIF
+    !
     END SUBROUTINE
     !
     ! ******************************************
@@ -141,68 +198,130 @@ MODULE pdep_io
       LOGICAL :: found, isle
       INTEGER :: npwqx_g
       INTEGER, ALLOCATABLE :: igq_l2g_kdip(:), igq_l2g(:) 
-      INTEGER, PARAMETER :: default_iq = 1 
-      INTEGER :: iq_
+      INTEGER, PARAMETER :: default_iq = 1
+      INTEGER :: iq_ 
       !
       IF( PRESENT(iq) ) THEN 
-         iq_ = iq 
+         iq_ = iq
       ELSE
          iq_ = default_iq
-      ENDIF
+      ENDIF 
       !
-      ndim = ngq_g(iq_)
-      !
-      ALLOCATE( tmp_vec(npwq_g) )
-      tmp_vec=0._DP
-      pdepg=0._DP
-      !
-      IF(my_pool_id==0.AND.my_bgrp_id==0) THEN
+      IF ( .NOT. gamma_only ) THEN
          !
-         nbytes = SIZEOF(tmp_vec(1)) * ndim
-         nlen = lenbase64(nbytes)
+         ! Resume all components 
          !
-         IF(me_bgrp==root_bgrp) THEN 
+         ndim = ngq_g(iq_)
+!         npwq_g = MAXVAL(igq_l2g_kdip(1:ndim,iq))
+!         CALL mp_max(npwq_g,intra_pool_comm)
+!         CALL mp_max(npwq_g,intra_bgrp_comm)
+         !
+         ALLOCATE( tmp_vec(npwq_g) )
+         tmp_vec=0._DP
+         pdepg=0._DP
+         !
+         IF(my_pool_id==0.AND.my_bgrp_id==0) THEN
             !
-            ALLOCATE(CHARACTER(LEN=(nlen+2)) :: charbase64)
+            ! ONLY ROOT W/IN BGRP READS
             !
-            OPEN( NEWUNIT=iunit, FILE = TRIM(fname) )
-            READ( iunit, * ) 
-            READ( iunit, '(a)' ) line 
-            READ( iunit, * ) 
-            READ( iunit, '(a)' ) charbase64
-            CLOSE( iunit )
-            CALL base64_decode_complex(charbase64(2:(nlen+1)), ndim, tmp_vec(1:ndim)) 
-            DEALLOCATE( charbase64 )
+            nbytes = SIZEOF(tmp_vec(1)) * ndim
+            nlen = lenbase64(nbytes)
             !
-            CALL json%load_from_string("{"//TRIM(line)//"}")
-            CALL json%get('meta.islittleendian', isle, found)
-            CALL json%destroy()
+            IF(me_bgrp==root_bgrp) THEN 
+               !
+               ALLOCATE(CHARACTER(LEN=(nlen+2)) :: charbase64)
+               !
+               OPEN( NEWUNIT=iunit, FILE = TRIM(fname) )
+               READ( iunit, * ) 
+               READ( iunit, '(a)' ) line 
+               READ( iunit, * ) 
+               READ( iunit, '(a)' ) charbase64
+               CLOSE( iunit )
+               CALL base64_decode_complex(charbase64(2:(nlen+1)), ndim, tmp_vec(1:ndim)) 
+               DEALLOCATE( charbase64 )
+               !
+               CALL json%load_from_string("{"//TRIM(line)//"}")
+               CALL json%get('meta.islittleendian', isle, found)
+               CALL json%destroy()
+               !
+               IF (islittleendian() .NEQV. isle) CALL base64_byteswap_complex(nbytes,tmp_vec(1:ndim))
+               !
+            END IF
             !
-            IF (islittleendian() .NEQV. isle) CALL base64_byteswap_complex(nbytes,tmp_vec(1:ndim))
             !
-         END IF
-         !
-         npwqx_g = MAXVAL( ngq_g(:) )
-         ALLOCATE( igq_l2g_kdip(npwqx_g) )
-         igq_l2g_kdip(:) = 0
+            ! <NEW>
+            !
+            npwqx_g = MAXVAL( ngq_g(:) )
+            ALLOCATE( igq_l2g_kdip(npwqx_g) )
+            igq_l2g_kdip(:) = 0
+            !
+            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 )
+            DEALLOCATE( igq_l2g )
+            !
+            ! </NEW>
+            ! 
+            CALL splitwf( pdepg, tmp_vec, npwq, igq_l2g_kdip, me_bgrp, nproc_bgrp, root_bgrp, intra_bgrp_comm) 
+            DEALLOCATE( igq_l2g_kdip ) 
+            !
+         ENDIF
          !
-         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 )
-         DEALLOCATE( igq_l2g )
-         ! 
-         CALL splitwf( pdepg, tmp_vec, npwq, igq_l2g_kdip, me_bgrp, nproc_bgrp, root_bgrp, intra_bgrp_comm) 
-         DEALLOCATE( igq_l2g_kdip ) 
+         DEALLOCATE( tmp_vec )
          !
-      ENDIF
-      !
-      DEALLOCATE( tmp_vec )
+         CALL mp_bcast(pdepg,0,inter_bgrp_comm)
+         CALL mp_bcast(pdepg,0,inter_pool_comm)
       !
-      CALL mp_bcast(pdepg,0,inter_bgrp_comm)
-      CALL mp_bcast(pdepg,0,inter_pool_comm)
+      ELSE
+         !
+         ! Resume all components 
+         !
+         ALLOCATE( tmp_vec(npwq_g) )
+         tmp_vec=0._DP
+         pdepg=0._DP
+         !
+         IF(my_pool_id==0.AND.my_bgrp_id==0) THEN
+            !
+            ! ONLY ROOT W/IN BGRP READS
+            !
+            ndim = npwq_g
+            nbytes = SIZEOF(tmp_vec(1)) * ndim
+            nlen = lenbase64(nbytes)
+            !
+            IF(me_bgrp==root_bgrp) THEN 
+               !
+               ALLOCATE(CHARACTER(LEN=(nlen+2)) :: charbase64)
+               !
+               OPEN( NEWUNIT=iunit, FILE = TRIM(fname) )
+               READ( iunit, * ) 
+               READ( iunit, '(a)' ) line 
+               READ( iunit, * ) 
+               READ( iunit, '(a)' ) charbase64
+               CLOSE( iunit )
+               CALL base64_decode_complex(charbase64(2:(nlen+1)), ndim, tmp_vec(1:ndim)) 
+               DEALLOCATE( charbase64 )
+               !
+               CALL json%load_from_string("{"//TRIM(line)//"}")
+               CALL json%get('meta.islittleendian', isle, found)
+               CALL json%destroy()
+               !
+               IF (islittleendian() .NEQV. isle) CALL base64_byteswap_complex(nbytes,tmp_vec(1:ndim))
+               !
+            END IF
+            !
+            CALL splitwf( pdepg, tmp_vec, npwq, ig_l2g(1:npwq), me_bgrp, nproc_bgrp, root_bgrp, intra_bgrp_comm) 
+            !
+         ENDIF
+         !
+         DEALLOCATE( tmp_vec )
+         !
+         CALL mp_bcast(pdepg,0,inter_bgrp_comm)
+         CALL mp_bcast(pdepg,0,inter_pool_comm)
       !
+      ENDIF
+    !
     END SUBROUTINE
     !
 END MODULE