src/casscf/bielec.irp.f

@@ -52,7 +52,7 @@ END_PROVIDER
 
 
 
-BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
+BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb, mo_num)]
   BEGIN_DOC
   ! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
   ! indices are unshifted orbital numbers
@@ -153,3 +153,4 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
   !$OMP END PARALLEL DO
 
 END_PROVIDER
+  

src/casscf/bielec_natorb.irp.f

@@ -4,13 +4,13 @@
   ! indices are unshifted orbital numbers
   END_DOC
   implicit none
-  integer                        :: i,j,k,l,t,u,p,q
+  integer                        :: i,j,k,l,t,u,p,q,pp
   double precision, allocatable  :: f(:,:,:), d(:,:,:)
 
 
 
   !$OMP PARALLEL DEFAULT(NONE) &
-  !$OMP PRIVATE(j,k,l,p,d,f) &
+  !$OMP PRIVATE(j,k,l,p,pp,d,f) &
   !$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
   !$OMP   bielec_PQxx_no,bielec_PQxx,list_act,natorbsCI)
 
@@ -36,7 +36,8 @@
     do k=1,n_core_inact_act_orb
       do j=1,mo_num
         do p=1,n_act_orb
-          bielec_PQxx_no(list_act(p),j,k,l)=d(p,j,k)
+          pp=n_act_orb-p+1
+          bielec_PQxx_no(list_act(p),j,k,l)=d(pp,j,k)
         end do
       end do
 
@@ -53,8 +54,9 @@
           d, n_act_orb)
     do k=1,n_core_inact_act_orb
       do p=1,n_act_orb
+        pp=n_act_orb-p+1
         do j=1,mo_num
-          bielec_PQxx_no(j,list_act(p),k,l)=d(p,j,k)
+          bielec_PQxx_no(j,list_act(p),k,l)=d(pp,j,k)
         end do
       end do
     end do
@@ -81,9 +83,10 @@
           0.d0,                                                      &
           d, mo_num*mo_num)
     do p=1,n_act_orb
+      pp=n_act_orb-p+1
       do k=1,mo_num
         do j=1,mo_num
-          bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(j,k,p)
+          bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(j,k,pp)
         end do
       end do
     end do
@@ -107,9 +110,10 @@
           0.d0,                                                      &
           d, mo_num*mo_num)
     do p=1,n_act_orb
+      pp=n_act_orb-p+1
       do k=1,mo_num
         do j=1,mo_num
-          bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(j,k,p)
+          bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(j,k,pp)
         end do
       end do
     end do
@@ -129,11 +133,11 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
   ! indices are unshifted orbital numbers
   END_DOC
   implicit none
-  integer                        :: i,j,k,l,t,u,p,q
+  integer                        :: i,j,k,l,t,u,p,q,pp
   double precision, allocatable  :: f(:,:,:), d(:,:,:)
 
   !$OMP PARALLEL DEFAULT(NONE) &
-  !$OMP PRIVATE(j,k,l,p,d,f) &
+  !$OMP PRIVATE(j,k,l,p,pp,d,f) &
   !$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
   !$OMP   bielec_PxxQ_no,bielec_PxxQ,list_act,natorbsCI)
 
@@ -159,7 +163,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
     do l=1,n_core_inact_act_orb
       do k=1,n_core_inact_act_orb
         do p=1,n_act_orb
-          bielec_PxxQ_no(list_act(p),k,l,j)=d(p,k,l)
+          pp=n_act_orb-p+1
+          bielec_PxxQ_no(list_act(p),k,l,j)=d(pp,k,l)
         end do
       end do
     end do
@@ -188,7 +193,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
     do l=1,n_core_inact_act_orb
       do j=1,mo_num
         do p=1,n_act_orb
-          bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(p,j,l)
+          pp=n_act_orb-p+1
+          bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(pp,j,l)
         end do
       end do
     end do
@@ -215,9 +221,10 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
           0.d0,                                                      &
           d, mo_num*n_core_inact_act_orb)
     do p=1,n_act_orb
+      pp=n_act_orb-p+1
       do l=1,n_core_inact_act_orb
         do j=1,mo_num
-          bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(j,l,p)
+          bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(j,l,pp)
         end do
       end do
     end do
@@ -241,9 +248,10 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
           0.d0,                                                      &
           d, mo_num*n_core_inact_act_orb)
     do p=1,n_act_orb
+      pp=n_act_orb-p+1
       do k=1,n_core_inact_act_orb
         do j=1,mo_num
-          bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)=d(j,k,p)
+          bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)=d(j,k,pp)
         end do
       end do
     end do
@@ -261,11 +269,11 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
   ! index p runs over the whole basis, t,u,v only over the active orbitals
   END_DOC
   implicit none
-  integer                        :: i,j,k,l,t,u,p,q
+  integer                        :: i,j,k,l,t,u,p,q,pp
   double precision, allocatable  :: f(:,:,:), d(:,:,:)
   
   !$OMP PARALLEL DEFAULT(NONE) &
-  !$OMP PRIVATE(j,k,l,p,d,f) &
+  !$OMP PRIVATE(j,k,l,p,pp,d,f) &
   !$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
   !$OMP   bielecCI_no,bielecCI,list_act,natorbsCI)
 
@@ -290,7 +298,8 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
     do k=1,n_act_orb
       do j=1,n_act_orb
         do p=1,n_act_orb
-          bielecCI_no(p,j,k,l)=d(p,j,k)
+          pp=n_act_orb-p+1
+          bielecCI_no(p,j,k,l)=d(pp,j,k)
         end do
       end do
 
@@ -307,8 +316,9 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
           d, n_act_orb)
     do k=1,n_act_orb
       do p=1,n_act_orb
+        pp=n_act_orb-p+1
         do j=1,n_act_orb
-          bielecCI_no(j,p,k,l)=d(p,j,k)
+          bielecCI_no(j,p,k,l)=d(pp,j,k)
         end do
       end do
     end do
@@ -327,9 +337,10 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
           d, n_act_orb*n_act_orb)
 
     do p=1,n_act_orb
+      pp=n_act_orb-p+1
       do k=1,n_act_orb
         do j=1,n_act_orb
-          bielecCI_no(j,k,p,l)=d(j,k,p)
+          bielecCI_no(j,k,p,l)=d(j,k,pp)
         end do
       end do 
     end do  
@@ -352,9 +363,10 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
           d, n_act_orb*n_act_orb)
 
     do p=1,n_act_orb
+      pp=n_act_orb-p+1
       do k=1,n_act_orb
         do j=1,n_act_orb
-          bielecCI_no(j,k,l,list_act(p))=d(j,k,p)
+          bielecCI_no(j,k,l,list_act(p))=d(j,k,pp)
         end do
       end do 
     end do  

src/casscf/casscf.irp.f

@@ -34,12 +34,13 @@ subroutine run
 
     mo_coef = NewOrbs
     call save_mos
+    call map_deinit(mo_integrals_map)
     iteration += 1
     N_det = N_det/2
     psi_det = psi_det_sorted
     psi_coef = psi_coef_sorted
     read_wf = .True.
-    call clear_mo_map
+    FREE mo_integrals_map mo_two_e_integrals_in_map
     SOFT_TOUCH mo_coef N_det pt2_max  psi_det psi_coef
 
   enddo

src/casscf/get_energy.irp.f

@@ -5,12 +5,32 @@ program print_2rdm
  !
  ! useful to test the active part of the spin trace 2 rdms
  END_DOC
- no_vvvv_integrals = .True.
  read_wf = .True.
- touch read_wf no_vvvv_integrals
+ touch read_wf
  call routine
 end
 
 subroutine routine
- print *,  psi_energy_with_nucl_rep
+ integer :: i,j,k,l
+ integer :: ii,jj,kk,ll
+ double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
+ thr = 1.d-10
+
+
+ accu = 0.d0
+ do ll = 1, n_act_orb
+  l = list_act(ll)
+  do kk = 1, n_act_orb
+   k = list_act(kk)
+   do jj = 1, n_act_orb
+    j = list_act(jj)
+    do ii = 1, n_act_orb
+     i = list_act(ii)
+     integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
+     accu(1) += act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
+    enddo
+   enddo
+  enddo
+ enddo
+ print*,'accu             = ',accu(1)
 end

src/casscf/hessian.irp.f

@@ -189,7 +189,7 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
   !
   END_DOC
   implicit none
-  integer                        :: i,j,t,u,a,b,indx,jndx,bstart,ustart,indx_shift
+  integer                        :: i,j,t,u,a,b,indx,jndx,bstart,ustart
   
   real*8                         :: hessmat_itju
   real*8                         :: hessmat_itja
@@ -203,14 +203,9 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
     write(6,*) '  nMonoEx = ',nMonoEx
   endif
   
-  !$OMP PARALLEL DEFAULT(NONE) &
+  indx=1
-  !$OMP SHARED(hessmat2,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
-  !$OMP PRIVATE(i,indx,jndx,j,ustart,t,u,a,bstart,indx_shift)
-
-  !$OMP DO
   do i=1,n_core_inact_orb
     do t=1,n_act_orb
-      indx = t + (i-1)*n_act_orb
       jndx=indx
       do j=i,n_core_inact_orb
         if (i.eq.j) then
@@ -219,31 +214,31 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
           ustart=1
         end if
         do u=ustart,n_act_orb
-          hessmat2(jndx,indx)=hessmat_itju(i,t,j,u)
+          hessmat2(indx,jndx)=hessmat_itju(i,t,j,u)
+          hessmat2(jndx,indx)=hessmat2(indx,jndx)
           jndx+=1
         end do
       end do
       do j=1,n_core_inact_orb
         do a=1,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_itja(i,t,j,a)
+          hessmat2(indx,jndx)=hessmat_itja(i,t,j,a)
+          hessmat2(jndx,indx)=hessmat2(indx,jndx)
           jndx+=1
         end do
       end do
       do u=1,n_act_orb
         do a=1,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_itua(i,t,u,a)
+          hessmat2(indx,jndx)=hessmat_itua(i,t,u,a)
+          hessmat2(jndx,indx)=hessmat2(indx,jndx)
           jndx+=1
         end do
       end do
+      indx+=1
     end do
   end do
-  !$OMP END DO NOWAIT
   
-  indx_shift = n_core_inact_orb*n_act_orb
-  !$OMP DO
-  do a=1,n_virt_orb
   do i=1,n_core_inact_orb
-      indx = a + (i-1)*n_virt_orb + indx_shift
+    do a=1,n_virt_orb
       jndx=indx
       do j=i,n_core_inact_orb
         if (i.eq.j) then
@@ -252,25 +247,24 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
           bstart=1
         end if
         do b=bstart,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_iajb(i,a,j,b)
+          hessmat2(indx,jndx)=hessmat_iajb(i,a,j,b)
+          hessmat2(jndx,indx)=hessmat2(indx,jndx)
           jndx+=1
         end do
       end do
       do t=1,n_act_orb
         do b=1,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_iatb(i,a,t,b)
+          hessmat2(indx,jndx)=hessmat_iatb(i,a,t,b)
+          hessmat2(jndx,indx)=hessmat2(indx,jndx)
           jndx+=1
         end do
       end do
+      indx+=1
     end do
   end do
-  !$OMP END DO NOWAIT
   
-  indx_shift += n_core_inact_orb*n_virt_orb
-  !$OMP DO 
-  do a=1,n_virt_orb
   do t=1,n_act_orb
-      indx = a + (t-1)*n_virt_orb + indx_shift
+    do a=1,n_virt_orb
       jndx=indx
       do u=t,n_act_orb
         if (t.eq.u) then
@@ -279,22 +273,14 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
           bstart=1
         end if
         do b=bstart,n_virt_orb
-          hessmat2(jndx,indx)=hessmat_taub(t,a,u,b)
+          hessmat2(indx,jndx)=hessmat_taub(t,a,u,b)
+          hessmat2(jndx,indx)=hessmat2(indx,jndx)
           jndx+=1
         end do
       end do
+      indx+=1
     end do
   end do
-  !$OMP END DO 
-
-  !$OMP END PARALLEL
-  
-  do jndx=1,nMonoEx
-    do indx=1,jndx-1
-      hessmat2(indx,jndx) = hessmat2(jndx,indx)
-    enddo
-  enddo
-
   
 END_PROVIDER
 
@@ -536,99 +522,68 @@ real*8 function hessmat_taub(t,a,u,b)
   integer                        :: v3,x3
   real*8                         :: term,t1,t2,t3
   
-  double precision,allocatable :: P0tuvx_no_t(:,:,:)
-  double precision :: bielec_pqxx_no_2(n_act_orb,n_act_orb)
-  double precision :: bielec_pxxq_no_2(n_act_orb,n_act_orb)
   tt=list_act(t)
   aa=list_virt(a)
-  if (t == u) then
+  if (t.eq.u) then
-    if (a == b) then
+    if (a.eq.b) then
       ! ta/ta
       t1=occnum(tt)*Fipq(aa,aa)
       t2=0.D0
       t3=0.D0
       t1-=occnum(tt)*Fipq(tt,tt)
-      do x=1,n_act_orb
-        xx=list_act(x)
-        x3=x+n_core_inact_orb
-        do v=1,n_act_orb
-          vv=list_act(v)
-          v3=v+n_core_inact_orb
-          t2+=P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3)
-        end do
-      end do
       do v=1,n_act_orb
         vv=list_act(v)
         v3=v+n_core_inact_orb
         do x=1,n_act_orb
           xx=list_act(x)
           x3=x+n_core_inact_orb
-          t2+=(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))*              &
+          t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3)      &
-              bielec_pxxq_no(aa,x3,v3,aa)
+              +(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))*              &
-        end do
+              bielec_pxxq_no(aa,x3,v3,aa))
-      end do
           do y=1,n_act_orb
-        do x=1,n_act_orb
+            t3-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
-          xx=list_act(x)
-          do v=1,n_act_orb
-            t3-=P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
           end do
         end do
       end do
-      term=t1+2.d0*(t2+t3)
+      term=t1+t2+t3
     else
       bb=list_virt(b)
       ! ta/tb b/=a
-      term=0.5d0*occnum(tt)*Fipq(aa,bb)
+      term=occnum(tt)*Fipq(aa,bb)
-      do x=1,n_act_orb
-        xx=list_act(x)
-          x3=x+n_core_inact_orb
-        do v=1,n_act_orb
-          vv=list_act(v)
-          v3=v+n_core_inact_orb
-          term = term + P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3)
-        end do
-      end do
       do v=1,n_act_orb
         vv=list_act(v)
         v3=v+n_core_inact_orb
         do x=1,n_act_orb
           xx=list_act(x)
           x3=x+n_core_inact_orb
-          term= term + (P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))               &
+          term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3)    &
-              *bielec_pxxq_no(aa,x3,v3,bb)
+              +(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))               &
+              *bielec_pxxq_no(aa,x3,v3,bb))
         end do
       end do
-      term += term
     end if
   else
     ! ta/ub t/=u
     uu=list_act(u)
     bb=list_virt(b)
-    allocate(P0tuvx_no_t(n_act_orb,n_act_orb,n_act_orb))
-    P0tuvx_no_t(:,:,:) = P0tuvx_no(t,:,:,:)
-    do x=1,n_act_orb
-      x3=x+n_core_inact_orb
-      do v=1,n_act_orb
-        v3=v+n_core_inact_orb
-        bielec_pqxx_no_2(v,x) = bielec_pqxx_no(aa,bb,v3,x3)
-        bielec_pxxq_no_2(v,x) = bielec_pxxq_no(aa,v3,x3,bb)
-      end do
-    end do
     term=0.D0
-    do x=1,n_act_orb
     do v=1,n_act_orb
-        term += P0tuvx_no_t(u,v,x)*bielec_pqxx_no_2(v,x)
+      vv=list_act(v)
-        term += bielec_pxxq_no_2(x,v) * (P0tuvx_no_t(x,v,u)+P0tuvx_no_t(x,u,v))
+      v3=v+n_core_inact_orb
+      do x=1,n_act_orb
+        xx=list_act(x)
+        x3=x+n_core_inact_orb
+        term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,bb,v3,x3)      &
+            +(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v))                 &
+            *bielec_pxxq_no(aa,x3,v3,bb))
       end do
     end do
-    term = 6.d0*term
     if (a.eq.b) then
       term-=0.5D0*(occnum(tt)*Fipq(uu,tt)+occnum(uu)*Fipq(tt,uu))
       do v=1,n_act_orb
-        do y=1,n_act_orb
         do x=1,n_act_orb
-            term-=P0tuvx_no_t(v,x,y)*bielecCI_no(x,y,v,uu)
+          do y=1,n_act_orb
+            term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,uu)
             term-=P0tuvx_no(u,v,x,y)*bielecCI_no(x,y,v,tt)
           end do
         end do
@@ -647,41 +602,29 @@ BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
   ! the diagonal of the Hessian, needed for the Davidson procedure
   END_DOC
   implicit none
-  integer                        :: i,t,a,indx,indx_shift
+  integer                        :: i,t,a,indx
   real*8                         :: hessmat_itju,hessmat_iajb,hessmat_taub
   
-  !$OMP PARALLEL DEFAULT(NONE) &
+  indx=0
-  !$OMP SHARED(hessdiag,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
-  !$OMP PRIVATE(i,indx,t,a,indx_shift)
-
-  !$OMP DO
   do i=1,n_core_inact_orb
     do t=1,n_act_orb
-      indx = t + (i-1)*n_act_orb
+      indx+=1
       hessdiag(indx)=hessmat_itju(i,t,i,t)
     end do
   end do
-  !$OMP END DO NOWAIT
   
-  indx_shift = n_core_inact_orb*n_act_orb
-  !$OMP DO 
-  do a=1,n_virt_orb
   do i=1,n_core_inact_orb
-      indx = a + (i-1)*n_virt_orb + indx_shift
+    do a=1,n_virt_orb
+      indx+=1
       hessdiag(indx)=hessmat_iajb(i,a,i,a)
     end do
   end do
-  !$OMP END DO NOWAIT
   
-  indx_shift += n_core_inact_orb*n_virt_orb
-  !$OMP DO 
-  do a=1,n_virt_orb
   do t=1,n_act_orb
-      indx = a + (t-1)*n_virt_orb + indx_shift
+    do a=1,n_virt_orb
+      indx+=1
       hessdiag(indx)=hessmat_taub(t,a,t,a)
     end do
   end do
-  !$OMP END DO
-  !$OMP END PARALLEL
   
 END_PROVIDER

src/casscf/natorb.irp.f

@@ -11,7 +11,7 @@
   end do
   
   do i=1,n_act_orb
-    occnum(list_act(i))=occ_act(i)
+    occnum(list_act(i))=occ_act(n_act_orb-i+1)
   end do
 
   if (bavard) then
@@ -31,10 +31,8 @@ END_PROVIDER
  ! Natural orbitals of CI
  END_DOC
  integer                        :: i, j
- double precision               :: Vt(n_act_orb,n_act_orb)
  
-! call lapack_diag(occ_act,natorbsCI,D0tu,n_act_orb,n_act_orb)
+ call lapack_diag(occ_act,natorbsCI,D0tu,n_act_orb,n_act_orb)
- call svd(D0tu, size(D0tu,1), natorbsCI,size(natorbsCI,1), occ_act, Vt, size(Vt,1),n_act_orb,n_act_orb) 
  
  if (bavard) then
    write(6,*) ' found occupation numbers as '
@@ -72,7 +70,7 @@ BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
   BEGIN_DOC
   ! 4-index transformation of 2part matrices
   END_DOC
-  integer                        :: i,j,k,l,p,q
+  integer                        :: i,j,k,l,p,q,pp
   real*8                         :: d(n_act_orb)
 
   ! index per index
@@ -86,8 +84,9 @@ BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
           d(p)=0.D0
         end do
         do p=1,n_act_orb
+          pp=n_act_orb-p+1
           do q=1,n_act_orb
-            d(p)+=P0tuvx_no(q,j,k,l)*natorbsCI(q,p)
+            d(pp)+=P0tuvx_no(q,j,k,l)*natorbsCI(q,p)
           end do
         end do
         do p=1,n_act_orb
@@ -104,8 +103,9 @@ BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
           d(p)=0.D0
         end do
         do p=1,n_act_orb
+          pp=n_act_orb-p+1
           do q=1,n_act_orb
-            d(p)+=P0tuvx_no(j,q,k,l)*natorbsCI(q,p)
+            d(pp)+=P0tuvx_no(j,q,k,l)*natorbsCI(q,p)
           end do
         end do
         do p=1,n_act_orb
@@ -122,8 +122,9 @@ BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
           d(p)=0.D0
         end do
         do p=1,n_act_orb
+          pp=n_act_orb-p+1
           do q=1,n_act_orb
-            d(p)+=P0tuvx_no(j,k,q,l)*natorbsCI(q,p)
+            d(pp)+=P0tuvx_no(j,k,q,l)*natorbsCI(q,p)
           end do
         end do
         do p=1,n_act_orb
@@ -140,8 +141,9 @@ BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
           d(p)=0.D0
         end do
         do p=1,n_act_orb
+          pp=n_act_orb-p+1
           do q=1,n_act_orb
-            d(p)+=P0tuvx_no(j,k,l,q)*natorbsCI(q,p)
+            d(pp)+=P0tuvx_no(j,k,l,q)*natorbsCI(q,p)
           end do
         end do
         do p=1,n_act_orb
@@ -160,7 +162,7 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
   BEGIN_DOC
   ! Transformed one-e integrals
   END_DOC
-  integer :: i,j, p, q
+  integer :: i,j, p, pp, q
   real*8 :: d(n_act_orb)
   one_ints_no(:,:)=mo_one_e_integrals(:,:)
 
@@ -170,8 +172,9 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
       d(p)=0.D0
     end do
     do p=1,n_act_orb
+      pp=n_act_orb-p+1
       do q=1,n_act_orb
-        d(p)+=one_ints_no(list_act(q),j)*natorbsCI(q,p)
+        d(pp)+=one_ints_no(list_act(q),j)*natorbsCI(q,p)
       end do
     end do
     do p=1,n_act_orb
@@ -185,8 +188,9 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
       d(p)=0.D0
     end do
     do p=1,n_act_orb
+      pp=n_act_orb-p+1
       do q=1,n_act_orb
-        d(p)+=one_ints_no(j,list_act(q))*natorbsCI(q,p)
+        d(pp)+=one_ints_no(j,list_act(q))*natorbsCI(q,p)
       end do
     end do
     do p=1,n_act_orb
@@ -196,36 +200,29 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ double precision, NatOrbsCI_mos, (mo_num, mo_num) ]
-  implicit none
-  BEGIN_DOC
-  ! Rotation matrix from current MOs to the CI natural MOs
-  END_DOC
-  integer :: p,q
-
-  NatOrbsCI_mos(:,:) = 0.d0
-
-  do q = 1,mo_num
-   NatOrbsCI_mos(q,q) = 1.d0
-  enddo
-
-  do q = 1,n_act_orb
-    do p = 1,n_act_orb
-      NatOrbsCI_mos(list_act(p),list_act(q)) = natorbsCI(p,q)
-    enddo
-  enddo
-END_PROVIDER
-
-
 BEGIN_PROVIDER [real*8, NatOrbsFCI, (ao_num,mo_num)]
   implicit none
   BEGIN_DOC
 ! FCI natural orbitals
   END_DOC
+  integer :: i,j, p, pp, q
+  real*8 :: d(n_act_orb)
 
-  call dgemm('N','N', ao_num,mo_num,mo_num,1.d0,                     &
+  NatOrbsFCI(:,:)=mo_coef(:,:)
-      mo_coef, size(mo_coef,1),                                      &
+  
-      NatOrbsCI_mos, size(NatOrbsCI_mos,1), 0.d0,                    &
+  do j=1,ao_num
-      NatOrbsFCI, size(NatOrbsFCI,1))
+    do p=1,n_act_orb
+      d(p)=0.D0
+    end do
+    do p=1,n_act_orb
+      pp=n_act_orb-p+1
+      do q=1,n_act_orb
+        d(pp)+=NatOrbsFCI(j,list_act(q))*natorbsCI(q,p)
+      end do
+    end do
+    do p=1,n_act_orb
+      NatOrbsFCI(j,list_act(p))=d(p)
+    end do
+  end do
 END_PROVIDER
 

src/mo_two_e_ints/EZFIO.cfg

@@ -11,3 +11,24 @@ interface: ezfio,provider,ocaml
 default: 1.e-15
 ezfio_name: threshold_mo
 
+[no_vvvv_integrals]
+type: logical
+doc: If `True`, computes all integrals except for the integrals having 4 virtual indices
+interface: ezfio,provider,ocaml
+default: False
+ezfio_name: no_vvvv_integrals
+
+[no_ivvv_integrals]
+type: logical
+doc: Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
+interface: ezfio,provider,ocaml
+default: False
+ezfio_name: no_ivvv_integrals
+
+[no_vvv_integrals]
+type: logical
+doc: Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
+interface: ezfio,provider,ocaml
+default: False
+ezfio_name: no_vvv_integrals
+

src/mo_two_e_ints/four_idx_novvvv.irp.f

@@ -1,180 +0,0 @@
-BEGIN_PROVIDER [ logical, no_vvvv_integrals  ]
-  implicit none
-  BEGIN_DOC
-! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
-  END_DOC
-
-  no_vvvv_integrals = .False.
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
- implicit none
- BEGIN_DOC
- ! MO coefficients without virtual MOs
- END_DOC
- integer :: j,jj
-
- do j=1,n_core_inact_act_orb
-   jj = list_core_inact_act(j)
-   mo_coef_novirt(:,j) = mo_coef(:,jj)
- enddo
-
-END_PROVIDER
-
-subroutine ao_to_mo_novirt(A_ao,LDA_ao,A_mo,LDA_mo)
-  implicit none
-  BEGIN_DOC
-  ! Transform A from the |AO| basis to the |MO| basis excluding virtuals
-  !
-  ! $C^\dagger.A_{ao}.C$
-  END_DOC
-  integer, intent(in)            :: LDA_ao,LDA_mo
-  double precision, intent(in)   :: A_ao(LDA_ao,ao_num)
-  double precision, intent(out)  :: A_mo(LDA_mo,n_core_inact_act_orb)
-  double precision, allocatable  :: T(:,:)
-
-  allocate ( T(ao_num,n_core_inact_act_orb) )
-  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
-
-  call dgemm('N','N', ao_num, n_core_inact_act_orb, ao_num,          &
-      1.d0, A_ao,LDA_ao,                                             &
-      mo_coef_novirt, size(mo_coef_novirt,1),                        &
-      0.d0, T, size(T,1))
-  
-  call dgemm('T','N', n_core_inact_act_orb, n_core_inact_act_orb, ao_num,&
-      1.d0, mo_coef_novirt,size(mo_coef_novirt,1),                   &
-      T, ao_num,                                                     &
-      0.d0, A_mo, size(A_mo,1))
-  
-  deallocate(T)
-end
-
-
-subroutine four_idx_novvvv
-  use map_module
-  implicit none
-  BEGIN_DOC
-  ! Retransform MO integrals for next CAS-SCF step
-  END_DOC
-  integer                        :: i,j,k,l,n_integrals
-  double precision, allocatable  :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:)
-  double precision, external     :: get_ao_two_e_integral
-  integer(key_kind), allocatable :: idx(:)
-  real(integral_kind), allocatable :: values(:)
-
-  integer                        :: p,q,r,s
-  double precision               :: c
-  allocate( T(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) , &
-            T2(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) )
-  
-  !$OMP PARALLEL DEFAULT(NONE)                                       &
-  !$OMP SHARED(mo_num,ao_num,T,n_core_inact_act_orb, mo_coef_transp, &
-  !$OMP   mo_integrals_threshold,mo_coef,mo_integrals_map,           &
-  !$OMP   list_core_inact_act,T2,ao_integrals_map)            &
-  !$OMP PRIVATE(i,j,k,l,p,q,r,s,idx,values,n_integrals,              &
-  !$OMP   f,f2,d,c)
-  allocate(f(ao_num,ao_num,ao_num), f2(ao_num,ao_num,ao_num), d(mo_num,mo_num), &
-           idx(mo_num*mo_num), values(mo_num*mo_num) )
-  
-  ! <aa|vv>
-  !$OMP DO
-  do s=1,ao_num
-    do r=1,ao_num
-      do q=1,ao_num
-        do p=1,r
-          f (p,q,r) = get_ao_two_e_integral(p,q,r,s,ao_integrals_map)
-          f (r,q,p) = f(p,q,r)
-        enddo
-      enddo
-    enddo
-    do r=1,ao_num
-      do q=1,ao_num
-        do p=1,ao_num
-          f2(p,q,r) = f(p,r,q)
-        enddo
-      enddo
-    enddo
-    ! f (p,q,r) = <pq|rs>
-    ! f2(p,q,r) = <pr|qs>
-
-    do r=1,ao_num
-      call ao_to_mo_novirt(f (1,1,r),size(f ,1),T (1,1,r,s),size(T,1))
-      call ao_to_mo_novirt(f2(1,1,r),size(f2,1),T2(1,1,r,s),size(T,1))
-    enddo
-    ! T (i,j,p,q) = <ij|rs>
-    ! T2(i,j,p,q) = <ir|js>
-
-  enddo
-  !$OMP END DO 
-
-  !$OMP DO
-  do j=1,n_core_inact_act_orb
-    do i=1,n_core_inact_act_orb
-      do s=1,ao_num
-        do r=1,ao_num
-          f (r,s,1) = T (i,j,r,s)
-          f2(r,s,1) = T2(i,j,r,s)
-        enddo
-      enddo
-      call ao_to_mo(f ,size(f ,1),d,size(d,1))
-      n_integrals = 0
-      do l=1,mo_num
-        do k=1,mo_num
-          n_integrals+=1
-          call two_e_integrals_index(list_core_inact_act(i),list_core_inact_act(j),k,l,idx(n_integrals))
-          values(n_integrals) = d(k,l)
-        enddo
-      enddo
-      call map_append(mo_integrals_map, idx, values, n_integrals)
-
-      call ao_to_mo(f2,size(f2,1),d,size(d,1))
-      n_integrals = 0
-      do l=1,mo_num
-        do k=1,mo_num
-          n_integrals+=1
-          call two_e_integrals_index(list_core_inact_act(i),k,list_core_inact_act(j),l,idx(n_integrals))
-          values(n_integrals) = d(k,l)
-        enddo
-      enddo
-      call map_append(mo_integrals_map, idx, values, n_integrals)
-    enddo
-  enddo
-  !$OMP END DO
-  deallocate(f,f2,d,idx,values)
-  
-  !$OMP END PARALLEL
-
-  deallocate(T,T2)
-  
-  
-  call map_sort(mo_integrals_map)
-  call map_unique(mo_integrals_map)
-  call map_shrink(mo_integrals_map,real(mo_integrals_threshold,integral_kind))
-  
-end
-
-subroutine four_idx_novvvv2
-  use bitmasks
-  implicit none
-  integer                        :: i
-  integer(bit_kind)              :: mask_ijkl(N_int,4)
-
-    print*, '<ix|ix>'
-    do i = 1,N_int
-      mask_ijkl(i,1) =  core_inact_act_bitmask_4(i,1)
-      mask_ijkl(i,2) =  full_ijkl_bitmask_4(i,1)
-      mask_ijkl(i,3) =  core_inact_act_bitmask_4(i,1)
-      mask_ijkl(i,4) =  full_ijkl_bitmask_4(i,1)
-    enddo
-    call add_integrals_to_map(mask_ijkl)
-
-    print*, '<ii|vv>'
-    do i = 1,N_int
-      mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
-      mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
-      mask_ijkl(i,3) = virt_bitmask(i,1)
-      mask_ijkl(i,4) = virt_bitmask(i,1)
-    enddo
-    call add_integrals_to_map(mask_ijkl)
-
-end

src/mo_two_e_ints/mo_bi_integrals.irp.f

@@ -22,13 +22,16 @@ end
 BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
   use map_module
   implicit none
+  integer(bit_kind)              :: mask_ijkl(N_int,4)
+  integer(bit_kind)              :: mask_ijk(N_int,3)
+
   BEGIN_DOC
   ! If True, the map of MO two-electron integrals is provided
   END_DOC
-  integer(bit_kind)              :: mask_ijkl(N_int,4)
-  integer(bit_kind)              :: mask_ijk(N_int,3)
-  double precision               :: cpu_1, cpu_2, wall_1, wall_2
 
+  ! The following line avoids a subsequent crash when the memory used is more
+  ! than half of the virtual memory, due to a fork in zcat when reading arrays
+  ! with EZFIO
   PROVIDE mo_class
 
   mo_two_e_integrals_in_map = .True.
@@ -46,28 +49,106 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
   print *,  '---------------------------------'
   print *,  ''
 
-  call wall_time(wall_1)
-  call cpu_time(cpu_1)
-
   if(no_vvvv_integrals)then
-    call four_idx_novvvv
+    integer                        :: i,j,k,l
-  else
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!  I I I I !!!!!!!!!!!!!!!!!!!!
-    call add_integrals_to_map(full_ijkl_bitmask_4)
+    ! (core+inact+act) ^ 4
+    ! <ii|ii>
+    print*, ''
+    print*, '<ii|ii>'
+    do i = 1,N_int
+      mask_ijkl(i,1) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,2) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,3) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,4) =  core_inact_act_bitmask_4(i,1)
+    enddo
+    call add_integrals_to_map(mask_ijkl)
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!  I I V V !!!!!!!!!!!!!!!!!!!!
+    ! (core+inact+act) ^ 2  (virt) ^2
+    ! <iv|iv>  = J_iv
+    print*, ''
+    print*, '<iv|iv>'
+    do i = 1,N_int
+      mask_ijkl(i,1) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,2) =  virt_bitmask(i,1)
+      mask_ijkl(i,3) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,4) =  virt_bitmask(i,1)
+    enddo
+    call add_integrals_to_map(mask_ijkl)
+
+    ! (core+inact+act) ^ 2  (virt) ^2
+    ! <ii|vv> = (iv|iv)
+    print*, ''
+    print*, '<ii|vv>'
+    do i = 1,N_int
+      mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,3) = virt_bitmask(i,1)
+      mask_ijkl(i,4) = virt_bitmask(i,1)
+    enddo
+    call add_integrals_to_map(mask_ijkl)
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!!
+    if(.not.no_vvv_integrals)then
+      print*, ''
+      print*, '<rv|sv> and <rv|vs>'
+      do i = 1,N_int
+        mask_ijk(i,1) =  virt_bitmask(i,1)
+        mask_ijk(i,2) =  virt_bitmask(i,1)
+        mask_ijk(i,3) =  virt_bitmask(i,1)
+      enddo
+      call add_integrals_to_map_three_indices(mask_ijk)
     endif
 
-  call wall_time(wall_2)
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!  I I I V !!!!!!!!!!!!!!!!!!!!
-  call cpu_time(cpu_2)
+    ! (core+inact+act) ^ 3  (virt) ^1
+    ! <iv|ii>
+    print*, ''
+    print*, '<iv|ii>'
+    do i = 1,N_int
+      mask_ijkl(i,1) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,2) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,3) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,4) =  virt_bitmask(i,1)
+    enddo
+    call add_integrals_to_map(mask_ijkl)
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!  I V V V !!!!!!!!!!!!!!!!!!!!
+    ! (core+inact+act) ^ 1  (virt) ^3
+    ! <iv|vv>
+    if(.not.no_ivvv_integrals)then
+      print*, ''
+      print*, '<iv|vv>'
+      do i = 1,N_int
+        mask_ijkl(i,1) =  core_inact_act_bitmask_4(i,1)
+        mask_ijkl(i,2) =  virt_bitmask(i,1)
+        mask_ijkl(i,3) =  virt_bitmask(i,1)
+        mask_ijkl(i,4) =  virt_bitmask(i,1)
+      enddo
+      call add_integrals_to_map_no_exit_34(mask_ijkl)
+    endif
+
+  else
+    call add_integrals_to_map(full_ijkl_bitmask_4)
+
+!     call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, &
+!         mo_coef, size(mo_coef,1),                                      &
+!         1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num,                    &
+!         1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
+!
+!     call four_index_transform_block(ao_integrals_map,mo_integrals_map, &
+!         mo_coef, size(mo_coef,1),                                      &
+!         1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num,                    &
+!         1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
+!
+!     call four_index_transform(ao_integrals_map,mo_integrals_map, &
+!         mo_coef, size(mo_coef,1),                                      &
+!         1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num,                    &
+!         1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
 
     integer*8                      :: get_mo_map_size, mo_map_size
     mo_map_size = get_mo_map_size()
 
-  double precision, external     :: map_mb
+    print*,'Molecular integrals provided'
-  print*,'Molecular integrals provided:'
+  endif
-  print*,' Size of MO map           ', map_mb(mo_integrals_map) ,'MB'
-  print*,' Number of MO integrals: ',  mo_map_size
-  print*,' cpu  time :',cpu_2 - cpu_1, 's'
-  print*,' wall time :',wall_2 - wall_1, 's  ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
-
   if (write_mo_two_e_integrals.and.mpi_master) then
     call ezfio_set_work_empty(.False.)
     call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
@@ -104,7 +185,7 @@ subroutine add_integrals_to_map(mask_ijkl)
   integer                        :: size_buffer
   integer(key_kind),allocatable  :: buffer_i(:)
   real(integral_kind),allocatable :: buffer_value(:)
-  double precision, external     :: map_mb
+  double precision               :: map_mb
 
   integer                        :: i1,j1,k1,l1, ii1, kmax, thread_num
   integer                        :: i2,i3,i4
@@ -120,6 +201,10 @@ subroutine add_integrals_to_map(mask_ijkl)
   call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int )
   call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int )
   call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
+  character*(2048)               :: output(1)
+  print *, 'i'
+  call bitstring_to_str( output(1), mask_ijkl(1,1), N_int )
+  print *,  trim(output(1))
   j = 0
   do i = 1, N_int
     j += popcnt(mask_ijkl(i,1))
@@ -128,6 +213,9 @@ subroutine add_integrals_to_map(mask_ijkl)
     return
   endif
 
+  print*, 'j'
+  call bitstring_to_str( output(1), mask_ijkl(1,2), N_int )
+  print *,  trim(output(1))
   j = 0
   do i = 1, N_int
     j += popcnt(mask_ijkl(i,2))
@@ -136,6 +224,9 @@ subroutine add_integrals_to_map(mask_ijkl)
     return
   endif
 
+  print*, 'k'
+  call bitstring_to_str( output(1), mask_ijkl(1,3), N_int )
+  print *,  trim(output(1))
   j = 0
   do i = 1, N_int
     j += popcnt(mask_ijkl(i,3))
@@ -144,6 +235,9 @@ subroutine add_integrals_to_map(mask_ijkl)
     return
   endif
 
+  print*, 'l'
+  call bitstring_to_str( output(1), mask_ijkl(1,4), N_int )
+  print *,  trim(output(1))
   j = 0
   do i = 1, N_int
     j += popcnt(mask_ijkl(i,4))
@@ -153,12 +247,14 @@ subroutine add_integrals_to_map(mask_ijkl)
   endif
 
   size_buffer = min(ao_num*ao_num*ao_num,16000000)
+  print*, 'Providing the molecular integrals '
   print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
       ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
 
+  call wall_time(wall_1)
+  call cpu_time(cpu_1)
   double precision               :: accu_bis
   accu_bis = 0.d0
-  call wall_time(wall_1)
 
   !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax,   &
       !$OMP  two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
@@ -356,6 +452,12 @@ subroutine add_integrals_to_map(mask_ijkl)
   deallocate(list_ijkl)
 
 
+  print*,'Molecular integrals provided:'
+  print*,' Size of MO map           ', map_mb(mo_integrals_map) ,'MB'
+  print*,' Number of MO integrals: ',  mo_map_size
+  print*,' cpu  time :',cpu_2 - cpu_1, 's'
+  print*,' wall time :',wall_2 - wall_1, 's  ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
+
 end
 
 
@@ -402,6 +504,10 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
   call bitstring_to_list( mask_ijk(1,1), list_ijkl(1,1), n_i, N_int )
   call bitstring_to_list( mask_ijk(1,2), list_ijkl(1,2), n_j, N_int )
   call bitstring_to_list( mask_ijk(1,3), list_ijkl(1,3), n_k, N_int )
+  character*(2048)               :: output(1)
+  print*, 'i'
+  call bitstring_to_str( output(1), mask_ijk(1,1), N_int )
+  print *,  trim(output(1))
   j = 0
   do i = 1, N_int
     j += popcnt(mask_ijk(i,1))
@@ -410,6 +516,9 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
     return
   endif
 
+  print*, 'j'
+  call bitstring_to_str( output(1), mask_ijk(1,2), N_int )
+  print *,  trim(output(1))
   j = 0
   do i = 1, N_int
     j += popcnt(mask_ijk(i,2))
@@ -418,6 +527,9 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
     return
   endif
 
+  print*, 'k'
+  call bitstring_to_str( output(1), mask_ijk(1,3), N_int )
+  print *,  trim(output(1))
   j = 0
   do i = 1, N_int
     j += popcnt(mask_ijk(i,3))