Merge pull request #47 from jeffhammond/jeff-ccsd-cleanup

CCSD cleanup
nwchemgit · Aug 10, 2018 · 64aee90 · 64aee90
2 parents 84968b2 + cc2d933
commit 64aee90
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Showing 3 changed files with 18 additions and 63 deletions.
diff --git a/src/ccsd/ccsd_idx2.F b/src/ccsd/ccsd_idx2.F
@@ -129,7 +129,7 @@ subroutine ccsd_idx2_omp(snsi,sisn,cmo,lscr,
          call qexit('idx2',0)
       endif
       return
-      end     
+      end
       subroutine ccsd_idx2(snsi,sisn,cmo,scra,scrb,lscr,
      &                     nfi,nfk,ncor,nocc,nact,nbf,
      &                     ilo,ihi,klo,khi,offik,offki,

diff --git a/src/ccsd/ccsd_itm_omp.F b/src/ccsd/ccsd_itm_omp.F
@@ -237,12 +237,6 @@ subroutine ccsd_itm_omp(nocc,nvir,nact,hiu,giu,habe,gabe,
       enddo
 !$omp end do
 !
-#if 0
-!$omp single
-      if (iprt.gt.5.and.iam.eq.0)print *,'forming aitm'
-!$omp end single
-#endif
-!
 !$omp do collapse(2) schedule(static)
       do k=1,nocc
         do l=1,nocc
@@ -1045,51 +1039,6 @@ subroutine ccsd_itm_omp(nocc,nvir,nact,hiu,giu,habe,gabe,
      &    call errquit('ga_dest g_tmt fail',0, GA_ERR)
       call ga_sync()
 !
-#if 0
-!
-! There is absolutely no good reason to use NXTVAL to
-! load-balance such a trivial loop...
-!
-! term s1 n**3
-      inode=-1
-      next=nxtask(nodes, 1)
-      do a=1,nvir
-       do b=1,nvir
-        inode=inode+1
-        if (inode.eq.next)then
-         if (dos(1).ne.0)then
-          do k=1,nocc
-            ht1(k,b) = ht1(k,b) + habe(b,a) * t1(k,a)
-          enddo
-         endif
-!$omp critical
-         next=nxtask(nodes, 1)
-!$omp end critical
-        endif
-       enddo
-      enddo
-      call ga_sync()
-!
-      inode=-1
-      next=nxtask(-nodes, 1)
-      call ga_sync()
-! -- add some trivial terms to ht1 (nothing to ht2)
-! term s2 n**3
-      do a=1,nvir
-       do i=1,nocc
-        inode=inode+1
-        if (mod(inode,nodes).eq.iam)then
-         if (dos(2).ne.0)then
-          temp = 0.0d0
-          do k=1,nocc
-            temp = temp + hiu(k,i) * t1(k,a)
-          enddo
-          ht1(i,a) = ht1(i,a) - temp
-         endif
-        endif
-       enddo
-      enddo
-#else
 ! -- add some trivial terms to ht1 (nothing to ht2)
 ! term s1 n**3
       if (iam.eq.0) then
@@ -1138,7 +1087,6 @@ subroutine ccsd_itm_omp(nocc,nvir,nact,hiu,giu,habe,gabe,
         endif ! dos(2)
       endif ! iam.eq.0
       call ga_sync()
-#endif
       call ga_dgop(msg_cc_term6,ht1,lnov, '+')
       !
       deallocate( bufa, stat=alloc_error)

diff --git a/src/ccsd/rddcom.F b/src/ccsd/rddcom.F
@@ -1,17 +1,17 @@
       subroutine rddcom()
-C     $Id$
+!     $Id$
       Implicit NONE
-C
+!
       Integer I
       Logical NonStd
-C
+!
 #include "ccsd_debug.fh"
 #include "global.fh"
 #include "util.fh"
 #include "stdio.fh"
-C
-C     Check for any non-standard setting of the debugging switches
-C
+!
+!     Check for any non-standard setting of the debugging switches
+!
       NonStd = .FALSE.
       do i=1,15
          NonStd = NonStd .or. doa(i) .ne. 2
@@ -22,10 +22,14 @@ subroutine rddcom()
          NonStd = NonStd .or. dos(i) .ne. 1
          NonStd = NonStd .or. dod(i) .ne. 1
       enddo
-c
-C     Print term switches if requested or if anything is non-standard
-C
+!
+!     Print term switches if requested or if anything is non-standard
+!
+#ifdef USE_GA_MSG_SYNC
+      call ga_msg_sync()
+#else
       call ga_sync()
+#endif
       if ( (NonStd .OR. Util_Print('term debug switches', Print_Debug) )
      $   .AND. ga_nodeid().eq.0)then
          Write (LuOut, '(A)')
@@ -43,8 +47,11 @@ subroutine rddcom()
          write(LuOut,57)' dod  ',dod
    57 format(1x,a6,1x,15i2)
       endif
+#ifdef USE_GA_MSG_SYNC
+      call ga_msg_sync()
+#else
       call ga_sync()
-c
+#endif
       return
       end