*** src/dcqtp/src/io/rdnmr.F90	2006-10-19 11:42:24.000000000 -0700
--- src/dcqtp/src/io/rdnmr.F90	2006-10-19 11:42:30.000000000 -0700
***************
*** 81,92 ****
                j2 = irpnt(k+1)-1
             endif
  
             do j=j1,j2
                nat = nat + 1
- if ( .not. calcMemRequirements) then
                inmratm(nat) = j
- endif
             enddo
          enddo
          nnmrATM = nat
       endif
--- 81,96 ----
                j2 = irpnt(k+1)-1
             endif
  
+ if (calcMemRequirements) then
+            do j=j1,j2
+               nat = nat + 1
+            enddo
+ else
             do j=j1,j2
                nat = nat + 1
                inmratm(nat) = j
             enddo
+ endif
          enddo
          nnmrATM = nat
       endif
***************
*** 227,238 ****
                      ierror = 1
                      return
                   endif
                   do j=ibeg+1,inum
                      nnmratm = nnmratm + 1
- if ( .not. calcMemRequirements) then
                      inmratm(nnmratm) = j
  endif
-                  enddo
                   range = .false.
                   goto 233
                else
--- 231,246 ----
                      ierror = 1
                      return
                   endif
+ if (calcMemRequirements) then
+                  do j=ibeg+1,inum
+                     nnmratm = nnmratm + 1
+                  end do
+ else
                   do j=ibeg+1,inum
                      nnmratm = nnmratm + 1
                      inmratm(nnmratm) = j
+                  end do
  endif
                   range = .false.
                   goto 233
                else
*** src/dcqtp/src/scf/fock.F90	2006-10-19 11:41:51.000000000 -0700
--- src/dcqtp/src/scf/fock.F90	2006-10-19 11:42:12.000000000 -0700
***************
*** 54,67 ****
    IIMAX = IIMAT(NATOMS+1)-1
    IPMAX = IP1(NATOMS+1)
    IJMAX = IJMAT(IPMAX)-1
!   DO 10 II=1,IIMAX
       FDIAG(II) = 0.0D0
!      if(donmr) FIDIAG(II) = 0.0d0
! 10 ENDDO
!   DO 20 IJ=1,IJMAX
       FDIAT(IJ) = 0.0D0
!      if(donmr) FIDIAT(IJ) = 0.0d0
! 20 ENDDO
  
  #ifdef MPI_NOMC
    IF ( .NOT. STAND) THEN
--- 54,76 ----
    IIMAX = IIMAT(NATOMS+1)-1
    IPMAX = IP1(NATOMS+1)
    IJMAX = IJMAT(IPMAX)-1
!   if (donmr) then
!     DO II=1,IIMAX
!       FDIAG(II) = 0.0D0
!       FIDIAG(II) = 0.0d0
!     ENDDO
!     DO IJ=1,IJMAX
!       FDIAT(IJ) = 0.0D0
!       FIDIAT(IJ) = 0.0d0
!     ENDDO
!   else
!     DO II=1,IIMAX
       FDIAG(II) = 0.0D0
!     ENDDO
!     DO IJ=1,IJMAX
       FDIAT(IJ) = 0.0D0
!     ENDDO
!   endif
  
  #ifdef MPI_NOMC
    IF ( .NOT. STAND) THEN
***************
*** 87,102 ****
  
       ! JV First init everything to zero, then go back and do diagonal of hdiag
       ! Can leave this in serial version, but done this way for parallel version
!      do II=1,IIMAX
!         HDIAG(II) = 0.0D0
!         if(donmr) HIDIAG(II) = 0.0d0
! 
!      enddo
!      do  IJ=1,IJMAX
!         HDIAT(IJ) = 0.0D0
!         if(donmr) HIDIAT(IJ) = 0.0d0
! 
!      enddo
  
       ! JV  Must set whole arrays to zero before doing any of this in parallel
       ! because after first cycle arrays will have garabage all over the place
--- 96,118 ----
  
       ! JV First init everything to zero, then go back and do diagonal of hdiag
       ! Can leave this in serial version, but done this way for parallel version
!      if(donmr) then
!        do II=1,IIMAX
!           HDIAG(II) = 0.0D0
!           HIDIAG(II) = 0.0d0
!        enddo
!        do  IJ=1,IJMAX
!           HDIAT(IJ) = 0.0D0
!           HIDIAT(IJ) = 0.0d0
!        enddo
!      else
!        do II=1,IIMAX
!           HDIAG(II) = 0.0D0
!        enddo
!        do  IJ=1,IJMAX
!           HDIAT(IJ) = 0.0D0
!        enddo
!      endif
  
       ! JV  Must set whole arrays to zero before doing any of this in parallel
       ! because after first cycle arrays will have garabage all over the place
***************
*** 824,840 ****
  
    ! ADD IN 1-ELECTRON MATRIX.
  
!   !c        write(*,*) "%% ============================"
!   DO 1010 II=1,IIMAX
       FDIAG(II) = FDIAG(II) + HDIAG(II)
!      if(donmr) FIDIAG(II) = FIDIAG(II) + HIDIAG(II)
! 1010 ENDDO
!   !c        write(*,*) "%% ============================"
! 
!   DO 1020 IJ=1,IJMAX
       FDIAT(IJ) = FDIAT(IJ) + HDIAT(IJ)
!      if(donmr) FIDIAT(IJ) = FIDIAT(IJ) + HIDIAT(IJ)
! 1020 ENDDO
  
    RETURN
  end SUBROUTINE FOCK
--- 840,862 ----
  
    ! ADD IN 1-ELECTRON MATRIX.
  
! if (donmr) then
!   DO II=1,IIMAX
       FDIAG(II) = FDIAG(II) + HDIAG(II)
!      FIDIAG(II) = FIDIAG(II) + HIDIAG(II)
!   ENDDO
!   DO IJ=1,IJMAX
!      FDIAT(IJ) = FDIAT(IJ) + HDIAT(IJ)
!      FIDIAT(IJ) = FIDIAT(IJ) + HIDIAT(IJ)
!   ENDDO
! else
!   DO II=1,IIMAX
!      FDIAG(II) = FDIAG(II) + HDIAG(II)
!   ENDDO
!   DO IJ=1,IJMAX
       FDIAT(IJ) = FDIAT(IJ) + HDIAT(IJ)
!   ENDDO
! endif
  
    RETURN
  end SUBROUTINE FOCK
*** src/dcqtp/src/scf/fockqmmm.F90	2006-10-19 11:41:57.000000000 -0700
--- src/dcqtp/src/scf/fockqmmm.F90	2006-10-19 11:42:12.000000000 -0700
***************
*** 55,68 ****
    IIMAX = IIMAT(NATOMS+1)-1
    IPMAX = IP1(NATOMS+1)
    IJMAX = IJMAT(IPMAX)-1
!   DO 10 II=1,IIMAX
       FDIAG(II) = 0.0D0
!      if(donmr) FIDIAG(II) = 0.0d0
! 10 ENDDO
!   DO 20 IJ=1,IJMAX
       FDIAT(IJ) = 0.0D0
!      if(donmr) FIDIAT(IJ) = 0.0d0
! 20 ENDDO
  
  #ifdef MPI_NOMC
    IF ( .NOT. STAND) THEN
--- 55,78 ----
    IIMAX = IIMAT(NATOMS+1)-1
    IPMAX = IP1(NATOMS+1)
    IJMAX = IJMAT(IPMAX)-1
! 
!   if (donmr) then
!     DO II=1,IIMAX
!       FDIAG(II) = 0.0D0
!       FIDIAG(II) = 0.0d0
!     ENDDO
!     DO IJ=1,IJMAX
!       FDIAT(IJ) = 0.0D0
!       FIDIAT(IJ) = 0.0d0
!     ENDDO
!   else
!     DO II=1,IIMAX
       FDIAG(II) = 0.0D0
!     ENDDO
!     DO IJ=1,IJMAX
       FDIAT(IJ) = 0.0D0
!     ENDDO
!   endif
  
  #ifdef MPI_NOMC
    IF ( .NOT. STAND) THEN
***************
*** 88,104 ****
  
       ! JV First init everything to zero, then go back and do diagonal of hdiag
       ! Can leave this in serial version, but done this way for parallel version
!      do II=1,IIMAX
!         HDIAG(II) = 0.0D0
!         if(donmr) HIDIAG(II) = 0.0d0
! 
!      enddo
!      do  IJ=1,IJMAX
!         HDIAT(IJ) = 0.0D0
!         if(donmr) HIDIAT(IJ) = 0.0d0
! 
!      enddo
! 
       ! JV  Must set whole arrays to zero before doing any of this in parallel
       ! because after first cycle arrays will have garabage all over the place
       ! Want everything zero, but diagonal done only by pieces
--- 98,120 ----
  
       ! JV First init everything to zero, then go back and do diagonal of hdiag
       ! Can leave this in serial version, but done this way for parallel version
!      if(donmr) then
!        do II=1,IIMAX
!           HDIAG(II) = 0.0D0
!           HIDIAG(II) = 0.0d0
!        enddo
!        do  IJ=1,IJMAX
!           HDIAT(IJ) = 0.0D0
!           HIDIAT(IJ) = 0.0d0
!        enddo
!      else 
!        do II=1,IIMAX
!           HDIAG(II) = 0.0D0
!        enddo
!        do  IJ=1,IJMAX
!           HDIAT(IJ) = 0.0D0
!        enddo
!      endif
       ! JV  Must set whole arrays to zero before doing any of this in parallel
       ! because after first cycle arrays will have garabage all over the place
       ! Want everything zero, but diagonal done only by pieces
***************
*** 573,579 ****
  160           ENDDO
  170        ENDDO
          ENDIF
- 
          ! INTEGRAL COMPUTATION
          ! --------------------
  
--- 589,594 ----
***************
*** 828,845 ****
  
  
    ! ADD IN 1-ELECTRON MATRIX.
! 
!   !c        write(*,*) "%% ============================"
!   DO 1010 II=1,IIMAX
       FDIAG(II) = FDIAG(II) + HDIAG(II)
!      if(donmr) FIDIAG(II) = FIDIAG(II) + HIDIAG(II)
! 1010 ENDDO
!   !c        write(*,*) "%% ============================"
! 
!   DO 1020 IJ=1,IJMAX
       FDIAT(IJ) = FDIAT(IJ) + HDIAT(IJ)
!      if(donmr) FIDIAT(IJ) = FIDIAT(IJ) + HIDIAT(IJ)
! 1020 ENDDO
  
    RETURN
  end SUBROUTINE FOCK
--- 843,865 ----
  
  
    ! ADD IN 1-ELECTRON MATRIX.
! if (donmr) then
!   DO II=1,IIMAX
       FDIAG(II) = FDIAG(II) + HDIAG(II)
!      FIDIAG(II) = FIDIAG(II) + HIDIAG(II)
!   ENDDO
!   DO IJ=1,IJMAX
!      FDIAT(IJ) = FDIAT(IJ) + HDIAT(IJ)
!      FIDIAT(IJ) = FIDIAT(IJ) + HIDIAT(IJ)
!   ENDDO
! else
!   DO II=1,IIMAX
!      FDIAG(II) = FDIAG(II) + HDIAG(II)
!   ENDDO
!   DO IJ=1,IJMAX
       FDIAT(IJ) = FDIAT(IJ) + HDIAT(IJ)
!   ENDDO
! endif
  
    RETURN
  end SUBROUTINE FOCK