Cleaning

devel/cc/CCSD.irp.f

@@ -18,31 +18,13 @@ subroutine CCSD
   integer                       :: p,q,r,s
   double precision              :: start_CCSDT,end_CCSDT,t_CCSDT
   integer                       :: nBas2
-  integer                       :: nO
-  integer                       :: nV
   integer                       :: nSCF
   double precision              :: Conv
   double precision              :: EcMP2
-  double precision              :: ECCSD,EcCCSD
+  double precision              :: ECCSD
   double precision              :: EcCCT
   double precision              :: get_two_e_integral,u_dot_v 
 
-  double precision,allocatable  :: cFvv(:,:)
-  double precision,allocatable  :: cFoo(:,:)
-  double precision,allocatable  :: cFov(:,:)
-
-  double precision,allocatable  :: cWoooo(:,:,:,:)
-  double precision,allocatable  :: cWvvvv(:,:,:,:)
-  double precision,allocatable  :: cWovvo(:,:,:,:)
-
-  double precision,allocatable  :: r1(:,:)
-  double precision,allocatable  :: r2(:,:,:,:)
-
-  double precision,allocatable  :: t1(:,:)
-  double precision,allocatable  :: t2(:,:,:,:)
-  double precision,allocatable  :: tau(:,:,:,:)
-  double precision,allocatable  :: taus(:,:,:,:)
-
 ! Hello world
 
   write(*,*)
@@ -67,31 +49,12 @@ subroutine CCSD
   nBas2 = spin_mo_num
 
 
-! Define occupied and virtual spaces
-
-  nO = spin_occ_num
-  nV = spin_vir_num
-
-! Guess amplitudes
-
-  allocate(t1(nO,nV),t2(nO,nO,nV,nV),tau(nO,nO,nV,nV),taus(nO,nO,nV,nV))
-
-  t1(:,:)     = t1_guess(:,:)
-  t2(:,:,:,:) = t2_guess(:,:,:,:)
-
 ! Initialization
 
-  allocate(cFvv(nV,nV),cFoo(nO,nO),cFov(nO,nV), &
-           cWoooo(nO,nO,nO,nO),cWvvvv(nV,nV,nV,nV),cWovvo(nO,nV,nV,nO), &
-           r1(nO,nV),r2(nO,nO,nV,nV))
-
   Conv = 1d0
   nSCF = 0
 
-  call form_taus_nc(nO,nV,t1,t2,taus)
-  call form_tau_nc (nO,nV,t1,t2,tau)
-
-  EcMP2 = 0.25d0*u_dot_v(OOVV,tau,size(OOVV))
+  EcMP2 = 0.25d0*u_dot_v(OOVV,tau_cc,size(OOVV))
   write(*,'(1X,A10,1X,F10.6)') 'Ec(MP2) = ',EcMP2
   write(*,'(1X,A10,1X,F10.6)') 'E (MP2) = ',EcMP2 + ERHF
 
@@ -108,42 +71,17 @@ subroutine CCSD
 
   do while(Conv > thresh .and. nSCF < maxSCF)
 
-!   Excrement 
-
     nSCF = nSCF + 1
 
-    call form_cf_nc (nO,nV,t1,taus,                                  &
-        spin_fock_matrix_mo_oo,                                      &
-        spin_fock_matrix_mo_ov,                                      &
-        spin_fock_matrix_mo_vv,                                      &
-        cFoo,cFov,cFvv)
-
-    call form_cw_nc (nO,nV,t1,t2,tau,                                &
-        cWoooo,cWovvo,cWvvvv)
-
-!   Compute residuals
-
-    call form_r1_nc(nO,nV,t1,t2,spin_fock_matrix_mo_ov, &
-       cFoo,cFov,cFvv,r1)
-
-    call form_r2_nc(nO,nV,t1,t2,tau,cFoo,cFov,cFvv, &
-       cWoooo,cWvvvv,cWovvo,r2)
-
 !   Check convergence 
 
-    Conv = max(maxval(abs(r1(:,:))),maxval(abs(r2(:,:,:,:))))
+    Conv = max(maxval(abs(r1_cc(:,:))),maxval(abs(r2_cc(:,:,:,:))))
 
 !   Update 
 
-    t1(:,:)      = t1(:,:)     - r1(:,:)    /delta_OV  (:,:)
-    t2(:,:,:,:)  = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
-
-    call form_taus_nc(nO,nV,t1,t2,taus)
-    call form_tau_nc (nO,nV,t1,t2,tau)
-
-!   Compute correlation energy
-
-    call CCSD_Ec_nc(nO,nV,t1,t2,spin_fock_matrix_mo_ov,EcCCSD)
+    t1_cc(:,:)      = t1_cc(:,:)     - r1_cc(:,:)    /delta_OV  (:,:)
+    t2_cc(:,:,:,:)  = t2_cc(:,:,:,:) - r2_cc(:,:,:,:)/delta_OOVV(:,:,:,:)
+    TOUCH t1_cc t2_cc
 
 !   Dump results
 
@@ -172,22 +110,13 @@ subroutine CCSD
 
   end if
 
-! Deallocate memory
-
-  deallocate(                                                        &
-      cFvv,cFoo,cFov,                                                &
-      cWoooo,cWvvvv,cWovvo,                                          &
-      tau,taus,                                                      &
-      r1,r2)
 
 !------------------------------------------------------------------------
 ! (T) correction
 !------------------------------------------------------------------------
   if(doCCSDT) then
     write(*,*) "Starting (T) calculation"
-!   call cpu_time(start_CCSDT)V
-    call CCSDT(nO,nV,t1,t2,EcCCT)
-!   call cpu_time(end_CCSDT)
+    call CCSDT(EcCCT)
     call write_time(6)
 
 !    t_CCSDT = end_CCSDT - start_CCSDT

devel/cc/CCSDT.irp.f

@@ -1,16 +1,9 @@
-subroutine CCSDT(nO,nV,t1,t2,EcCCT)
+subroutine CCSDT(EcCCT)
 
 ! Compute the (T) correction of the CCSD(T) energy
 
   implicit none
 
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-
 ! Local variables
 
   double precision,allocatable  :: ub(:,:,:,:,:,:)
@@ -22,14 +15,14 @@ subroutine CCSDT(nO,nV,t1,t2,EcCCT)
 
 ! Memory allocation
 
-  allocate(ub(nO,nO,nO,nV,nV,nV),ubb(nO,nO,nO,nV,nV,nV))
+  allocate(ub(spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num),ubb(spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num))
 
 ! Form CCSD(T) quantities
 
-  call form_ub(nO,nV,t1,ub)
+  call form_ub(ub)
 
-  call form_ubb(nO,nV,t2,ubb)
+  call form_ubb(ubb)
 
-  call form_T(nO,nV,ub,ubb,EcCCT)
+  call form_T(ub,ubb,EcCCT)
 
 end subroutine CCSDT

devel/cc/CCSD_Ec_nc.irp.f

@@ -1,54 +1,40 @@
-subroutine CCSD_Ec_nc(nO,nV,t1,t2,Fov,EcCCSD)
-
-! Compute the CCSD correlatio energy in non-conanical form
-
-  implicit none
-
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-
-  double precision,intent(in)   :: Fov(nO,nV)
+BEGIN_PROVIDER [ double precision, EcCCSD ]
+ implicit none
+ BEGIN_DOC
+ ! CCSD correlation energy in non-canonical form
+ END_DOC
 
 ! Local variables
 
   integer                       :: i,j,a,b
 
-! Output variables
-
-  double precision,intent(out)  :: EcCCSD
-
-! Compute CCSD correlation energy
-
   EcCCSD = 0d0
 
 ! Singles contribution
 
-  do i=1,nO
-      do a=1,nV
+  do i=1,spin_occ_num
+      do a=1,spin_vir_num
      
-      EcCCSD = EcCCSD + Fov(i,a)*t1(i,a)
+      EcCCSD = EcCCSD + spin_fock_matrix_mo_ov(i,a)*t1_cc(i,a)
 
     end do
   end do
 
 ! Doubles contribution
 
-  do i=1,nO
-    do j=1,nO
-      do a=1,nV
-        do b=1,nV
+  do i=1,spin_occ_num
+    do j=1,spin_occ_num
+      do a=1,spin_vir_num
+        do b=1,spin_vir_num
      
           EcCCSD = EcCCSD                              & 
-                 + 0.5d0*OOVV(i,j,a,b)*t1(i,a)*t1(j,b) &
-                 + 0.25d0*OOVV(i,j,a,b)*t2(i,j,a,b)
+                 + 0.5d0*OOVV(i,j,a,b)*t1_cc(i,a)*t1_cc(j,b) &
+                 + 0.25d0*OOVV(i,j,a,b)*t2_cc(i,j,a,b)
 
         end do
       end do
     end do
   end do
 
-end subroutine CCSD_Ec_nc
+END_PROVIDER
+

devel/cc/MP2.irp.f

@@ -1,4 +1,4 @@
-subroutine MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
+subroutine MP2(nBas,nC,nR,ERI,ENuc,EHF,e,EcMP2)
 
 ! Perform third-order Moller-Plesset calculation
 
@@ -6,7 +6,7 @@ subroutine MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
 
 ! Input variables
 
-  integer,intent(in)            :: nBas,nC,nO,nV,nR
+  integer,intent(in)            :: nBas,nC,nR
   double precision,intent(in)   :: ENuc,EHF
   double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas),e(nBas)
 
@@ -31,10 +31,10 @@ subroutine MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
 
   E2a = 0d0
   E2b = 0d0
-  do i=nC+1,nO
-  do j=nC+1,nO
-    do a=nO+1,nBas-nR
-    do b=nO+1,nBas-nR
+  do i=nC+1,spin_occ_num
+  do j=nC+1,spin_occ_num
+    do a=spin_occ_num+1,nBas-nR
+    do b=spin_occ_num+1,nBas-nR
 
       eps = e(i) + e(j) - e(a) - e(b) 
 

devel/cc/amplitudes.irp.f

@@ -1,10 +1,10 @@
-BEGIN_PROVIDER [ double precision, t1_guess, (spin_occ_num,spin_vir_num) ]
+BEGIN_PROVIDER [ double precision, t1_cc, (spin_occ_num,spin_vir_num) ]
  implicit none
  BEGIN_DOC
- ! Guess amplitudes for single excitations
+ ! Amplitudes for single excitations
  END_DOC
 
- t1_guess(:,:)     = 0d0
+ t1_cc(:,:)     = 0d0
  if (cc_guess == 1) then
     integer :: iunit
     integer, external :: getunitandopen
@@ -19,34 +19,32 @@ BEGIN_PROVIDER [ double precision, t1_guess, (spin_occ_num,spin_vir_num) ]
       read(iunit,*,err=10) i, a, amplitude
       i = 2*i-1
       a = 2*a-1 - spin_occ_num
-      t1_guess(i,a) = amplitude
+      t1_cc(i,a) = amplitude
     enddo
     10 continue
     do
       read(iunit,*,end=20) i, a, amplitude
       i = 2*i
       a = 2*a - spin_occ_num
-      t1_guess(i,a) = amplitude
+      t1_cc(i,a) = amplitude
     enddo
     20 continue
     close(iunit)
- else if (cc_guess == 2) then
-   call random_number(t1_guess)
-   t1_guess *= 1.d-3
  endif
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
+BEGIN_PROVIDER [ double precision, t2_cc, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
  implicit none
  BEGIN_DOC
- ! Guess amplitudes for double excitations
+ ! Amplitudes for double excitations
  END_DOC
 
- t2_guess(:,:,:,:) = OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
+ if (cc_guess == 0) then
+   t2_cc(:,:,:,:) = OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
 
- if (cc_guess == 1) then
-    t2_guess(:,:,:,:) = 0.d0
+ else if (cc_guess == 1) then
+    t2_cc(:,:,:,:) = 0.d0
     integer :: iunit
     integer, external :: getunitandopen
     character :: check
@@ -61,9 +59,7 @@ BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir
       j = 2*j-1
       a = 2*a-1 - spin_occ_num
       b = 2*b-1 - spin_occ_num
-!100 format (4(I3,X), 2(F20.10,X))
-!print 100,  i,j,a,b,t2_guess(i,j,a,b) , amplitude 
-      t2_guess(i,j,a,b) = amplitude
+      t2_cc(i,j,a,b) = amplitude
     enddo
     10 continue
     do
@@ -72,8 +68,7 @@ BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir
       j = 2*j  
       a = 2*a   - spin_occ_num
       b = 2*b   - spin_occ_num
-!print 100,  i,j,a,b,t2_guess(i,j,a,b) , amplitude 
-      t2_guess(i,j,a,b) = amplitude
+      t2_cc(i,j,a,b) = amplitude
     enddo
     20 continue
     do
@@ -82,25 +77,18 @@ BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir
       j = 2*j
       a = 2*a-1 - spin_occ_num
       b = 2*b   - spin_occ_num
-!print 100,  i,j,a,b,t2_guess(i,j,a,b) , amplitude 
-      t2_guess(i,j,a,b) = amplitude 
-!print 100,  i,j,a,b,t2_guess(i,j,b,a) , -amplitude 
-      t2_guess(i,j,b,a) = -amplitude 
+      t2_cc(i,j,a,b) = amplitude 
+      t2_cc(i,j,b,a) = -amplitude 
 
       i = i+1
       j = j-1
       a = a+1
       b = b-1
-!print 100,  i,j,a,b,t2_guess(i,j,a,b) , amplitude 
-      t2_guess(i,j,a,b) = amplitude 
-!print 100,  i,j,a,b,t2_guess(i,j,b,a) , -amplitude 
-      t2_guess(i,j,b,a) = -amplitude 
+      t2_cc(i,j,a,b) = amplitude 
+      t2_cc(i,j,b,a) = -amplitude 
     enddo
     30 continue
     close(iunit)
- else if (cc_guess == 2) then
-   call random_number(t2_guess)
-   t2_guess *= 1.d-3
  endif
 
 END_PROVIDER

devel/cc/curly_Fock.irp.f

@@ -0,0 +1,101 @@
+BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo, (spin_occ_num,spin_occ_num) ]
+  implicit none
+  BEGIN_DOC
+  ! Curly F in Occupied-Occupied block
+  END_DOC
+  double precision,external      :: Kronecker_Delta
+  integer                        :: i,j,m,n
+  integer                        :: a,b,e,f
+  
+  do m=1,spin_occ_num
+    do i=1,spin_occ_num
+      
+      c_spin_fock_matrix_mo_oo(m,i) = (1d0 - Kronecker_delta(m,i))*spin_fock_matrix_mo_oo(m,i)
+      
+      do e=1,spin_vir_num
+        c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*t1_cc(i,e)*spin_fock_matrix_mo_ov(m,e)
+      end do
+      
+      do e=1,spin_vir_num
+        do n=1,spin_occ_num
+          c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + t1_cc(n,e)*OOOV(m,n,i,e)
+        end do
+      end do
+      
+      do e=1,spin_vir_num
+        do n=1,spin_occ_num
+          do f=1,spin_vir_num
+            c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*taus(i,n,e,f)*OOVV(m,n,e,f)
+          end do
+        end do
+      end do
+      
+    end do
+  end do
+  
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_ov, (spin_occ_num,spin_vir_num) ]
+  implicit none
+  BEGIN_DOC
+  ! Curly F in Occupied-Virtual block
+  END_DOC
+  
+  integer                        :: i,j,m,n
+  integer                        :: a,b,e,f
+
+  c_spin_fock_matrix_mo_ov(:,:) = spin_fock_matrix_mo_ov(:,:)
+  
+  do m=1,spin_occ_num
+    do e=1,spin_vir_num
+      
+      do n=1,spin_occ_num
+        do f=1,spin_vir_num
+          c_spin_fock_matrix_mo_ov(m,e) = c_spin_fock_matrix_mo_ov(m,e) + t1_cc(n,f)*OOVV(m,n,e,f)
+        end do
+      end do
+      
+    end do
+  end do
+  
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_vv, (spin_vir_num,spin_vir_num) ]
+  implicit none
+  BEGIN_DOC
+  ! Curly F in Occupied-Virtual block
+  END_DOC
+  
+  double precision,external      :: Kronecker_Delta
+  integer                        :: i,j,m,n
+  integer                        :: a,b,e,f
+
+  do a=1,spin_vir_num
+    do e=1,spin_vir_num
+      
+      c_spin_fock_matrix_mo_vv(a,e) = (1d0 - Kronecker_delta(a,e))*spin_fock_matrix_mo_vv(a,e)
+      
+      do m=1,spin_occ_num
+        c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*t1_cc(m,a)*spin_fock_matrix_mo_ov(m,e)
+      end do
+      
+      do m=1,spin_occ_num
+        do f=1,spin_vir_num
+          c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) + t1_cc(m,f)*OVVV(m,a,f,e)
+        end do
+      end do
+      
+      do m=1,spin_occ_num
+        do n=1,spin_occ_num
+          do f=1,spin_vir_num
+            c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*taus(m,n,a,f)*OOVV(m,n,e,f)
+          end do
+        end do
+      end do
+      
+    end do
+  end do
+END_PROVIDER
+

devel/cc/curly_W.irp.f

@@ -0,0 +1,138 @@
+BEGIN_PROVIDER [ double precision, cWoooo, (spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Curly W in occ-occ-occ-occ block
+ END_DOC
+  integer                        :: i,j,m,n
+  integer                        :: a,b,e,f
+
+  cWoooo(:,:,:,:) = OOOO(:,:,:,:)
+
+  do e=1,spin_vir_num
+    do j=1,spin_occ_num
+      do i=1,spin_occ_num
+        do n=1,spin_occ_num
+          do m=1,spin_occ_num
+            cWoooo(m,n,i,j) = cWoooo(m,n,i,j) +                      &
+                t1_cc(j,e)*OOOV(m,n,i,e) -                           &
+                t1_cc(i,e)*OOOV(m,n,j,e)
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  double precision :: x
+  do f=1,spin_vir_num
+    do e=1,spin_vir_num
+      do j=1,spin_occ_num
+        do i=1,spin_occ_num
+          x = 0.25d0*tau_cc(i,j,e,f)
+          do n=1,spin_occ_num
+            do m=1,spin_occ_num
+              cWoooo(m,n,i,j) = cWoooo(m,n,i,j) + x*OOVV(m,n,e,f)
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ double precision, cWovvo, (spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Curly W in occ-vir-vir-occ block
+ END_DOC
+  integer                        :: i,j,m,n
+  integer                        :: a,b,e,f
+  double precision               :: x
+
+  cWovvo(:,:,:,:) = OVVO(:,:,:,:)
+
+  do f=1,spin_vir_num
+    do j=1,spin_occ_num
+      do e=1,spin_vir_num
+        do b=1,spin_vir_num
+          do m=1,spin_occ_num
+            cWovvo(m,b,e,j) = cWovvo(m,b,e,j) + t1_cc(j,f)*OVVV(m,b,e,f)
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do j=1,spin_occ_num
+    do e=1,spin_vir_num
+      do b=1,spin_vir_num
+        do n=1,spin_occ_num
+          do m=1,spin_occ_num
+            cWovvo(m,b,e,j) = cWovvo(m,b,e,j) - t1_cc(n,b)*OOVO(m,n,e,j)
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do j=1,spin_occ_num
+    do f=1,spin_vir_num
+      do b=1,spin_vir_num
+        do n=1,spin_occ_num
+          x = 0.5d0*t2_cc(j,n,f,b)  + t1_cc(j,f)*t1_cc(n,b)
+          do e=1,spin_vir_num
+            do m=1,spin_occ_num
+              cWovvo(m,b,e,j) = cWovvo(m,b,e,j) - x *OOVV(m,n,e,f)
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+  
+END_PROVIDER
+
+  
+BEGIN_PROVIDER [ double precision, cWvvvv, (spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Curly W in vir-vir-vir-vir block
+ END_DOC
+  integer                        :: i,j,m,n
+  integer                        :: a,b,e,f
+  double precision               :: x
+
+  cWvvvv(:,:,:,:) = VVVV(:,:,:,:)
+
+  do f=1,spin_vir_num
+    do e=1,spin_vir_num
+      do b=1,spin_vir_num
+        do a=1,spin_vir_num
+          do m=1,spin_occ_num
+            cWvvvv(a,b,e,f) = cWvvvv(a,b,e,f) - t1_cc(m,b)*VOVV(a,m,e,f) + t1_cc(m,a)*VOVV(b,m,e,f)
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do f=1,spin_vir_num
+    do e=1,spin_vir_num
+      do b=1,spin_vir_num
+        do a=1,spin_vir_num
+          x = 0.d0
+          do n=1,spin_occ_num
+            do m=1,spin_occ_num
+              x = x + tau_cc(m,n,a,b)*OOVV(m,n,e,f)
+            end do
+          end do
+          cWvvvv(a,b,e,f) = cWvvvv(a,b,e,f) + 0.25d0*x
+        end do
+      end do
+    end do
+  end do
+
+END_PROVIDER
+
+  

devel/cc/form_T.irp.f

@@ -1,4 +1,4 @@
-subroutine form_T(nO,nV,ub,ubb,EcCCT)
+subroutine form_T(ub,ubb,EcCCT)
 
 ! Compute (T) correction
 
@@ -6,10 +6,8 @@ subroutine form_T(nO,nV,ub,ubb,EcCCT)
 
 ! Input variables
 
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: ub(nO,nO,nO,nV,nV,nV)
-  double precision,intent(in)   :: ubb(nO,nO,nO,nV,nV,nV)
+  double precision,intent(in)   :: ub(spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num)
+  double precision,intent(in)   :: ubb(spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num)
 
 ! Local variables
 
@@ -22,12 +20,12 @@ subroutine form_T(nO,nV,ub,ubb,EcCCT)
 
   EcCCT = 0d0
 
-  do c=1,nV
-    do b=1,nV
-      do a=1,nV
-        do k=1,nO
-          do j=1,nO
-            do i=1,nO
+  do c=1,spin_vir_num
+    do b=1,spin_vir_num
+      do a=1,spin_vir_num
+        do k=1,spin_occ_num
+          do j=1,spin_occ_num
+            do i=1,spin_occ_num
 
               EcCCT = EcCCT                                &
                     + (ub(i,j,k,a,b,c) + ubb(i,j,k,a,b,c)) &

devel/cc/form_abh.irp.f

@@ -1,4 +1,4 @@
-subroutine form_abh(nO,nV,t1,tau,aoooo,bvvvv,hovvo)
+subroutine form_abh(t1,tau,aoooo,bvvvv,hovvo)
 
 ! Scuseria Eqs. (11),(12) and (13)
 
@@ -6,10 +6,8 @@ subroutine form_abh(nO,nV,t1,tau,aoooo,bvvvv,hovvo)
 
 ! Input variables
 
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: tau(nO,nO,nV,nV)
+  double precision,intent(in)   :: t1(spin_occ_num,spin_vir_num)
+  double precision,intent(in)   :: tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
 
 ! Local variables
 
@@ -18,27 +16,27 @@ subroutine form_abh(nO,nV,t1,tau,aoooo,bvvvv,hovvo)
 
 ! Output variables
 
-  double precision,intent(out)  :: aoooo(nO,nO,nO,nO)
-  double precision,intent(out)  :: bvvvv(nV,nV,nV,nV)
-  double precision,intent(out)  :: hovvo(nO,nV,nV,nO)
+  double precision,intent(out)  :: aoooo(spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num)
+  double precision,intent(out)  :: bvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num)
+  double precision,intent(out)  :: hovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num)
 
   aoooo(:,:,:,:) = OOOO(:,:,:,:)
 
-  do l=1,nO
-    do k=1,nO
-      do j=1,nO
-        do i=1,nO
+  do l=1,spin_occ_num
+    do k=1,spin_occ_num
+      do j=1,spin_occ_num
+        do i=1,spin_occ_num
 
-          do c=1,nV
+          do c=1,spin_vir_num
             aoooo(i,j,k,l) = aoooo(i,j,k,l) + OVOO(i,c,k,l)*t1(j,c)
           end do
 
-          do c=1,nV
+          do c=1,spin_vir_num
             aoooo(i,j,k,l) = aoooo(i,j,k,l) - OVOO(j,c,k,l)*t1(i,c)
           end do
 
-          do d=1,nV
-            do c=1,nV
+          do d=1,spin_vir_num
+            do c=1,spin_vir_num
               aoooo(i,j,k,l) = aoooo(i,j,k,l) + OOVV(k,l,c,d)*tau(i,j,c,d)
             end do
           end do
@@ -50,16 +48,16 @@ subroutine form_abh(nO,nV,t1,tau,aoooo,bvvvv,hovvo)
 
   bvvvv(:,:,:,:) = VVVV(:,:,:,:)
 
-  do b=1,nV 
-    do a=1,nV
-      do d=1,nV
-        do c=1,nV
+  do b=1,spin_vir_num 
+    do a=1,spin_vir_num
+      do d=1,spin_vir_num
+        do c=1,spin_vir_num
           
-          do k=1,nO
+          do k=1,spin_occ_num
             bvvvv(c,d,a,b) = bvvvv(c,d,a,b) - VOVV(a,k,c,d)*t1(k,b)
           end do
 
-          do k=1,nO
+          do k=1,spin_occ_num
             bvvvv(c,d,a,b) = bvvvv(c,d,a,b) + VOVV(b,k,c,d)*t1(k,a)
           end do
 
@@ -70,21 +68,21 @@ subroutine form_abh(nO,nV,t1,tau,aoooo,bvvvv,hovvo)
 
   hovvo(:,:,:,:) = OVVO(:,:,:,:)
 
-  do k=1,nO 
-    do a=1,nV
-      do c=1,nV
-        do i=1,nO
+  do k=1,spin_occ_num 
+    do a=1,spin_vir_num
+      do c=1,spin_vir_num
+        do i=1,spin_occ_num
 
-          do l=1,nO
+          do l=1,spin_occ_num
             hovvo(i,c,a,k) = hovvo(i,c,a,k) - OVOO(i,c,l,k)*t1(l,a)
           end do
 
-          do d=1,nV
+          do d=1,spin_vir_num
             hovvo(i,c,a,k) = hovvo(i,c,a,k) + OVVV(k,a,c,d)*t1(i,d)
           end do
 
-          do d=1,nV
-            do l=1,nO
+          do d=1,spin_vir_num
+            do l=1,spin_occ_num
               hovvo(i,c,a,k) = hovvo(i,c,a,k) - OOVV(k,l,c,d)*tau(i,l,d,a)
             end do
           end do

devel/cc/form_cF_nc.irp.f

@@ -1,102 +0,0 @@
-subroutine form_cF_nc(nO,nV,t1,taus,Foo,Fov,Fvv,cFoo,cFov,cFvv)
-
-! Compute F terms in CCSD
-
-  implicit none
-
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: taus(nO,nO,nV,nV)
-
-  double precision,intent(in)   :: Foo(nO,nO)
-  double precision,intent(in)   :: Fov(nO,nV)
-  double precision,intent(in)   :: Fvv(nV,nV)
-
-! Local variables
-
-  integer                       :: i,j,m,n
-  integer                       :: a,b,e,f
-  double precision,external     :: Kronecker_Delta
-
-! Output variables
-
-  double precision,intent(out)  :: cFoo(nO,nO)
-  double precision,intent(out)  :: cFov(nO,nV)
-  double precision,intent(out)  :: cFvv(nV,nV)
-
-! Occupied-occupied block
-
-  do m=1,nO
-    do i=1,nO
-
-      cFoo(m,i) = (1d0 - Kronecker_delta(m,i))*Foo(m,i) 
-
-      do e=1,nV
-        cFoo(m,i) = cFoo(m,i) + 0.5d0*t1(i,e)*Fov(m,e)
-      end do
-
-      do e=1,nV
-        do n=1,nO
-          cFoo(m,i) = cFoo(m,i) + t1(n,e)*OOOV(m,n,i,e)
-        end do
-      end do
-
-      do e=1,nV
-        do n=1,nO
-          do f=1,nV
-            cFoo(m,i) = cFoo(m,i) + 0.5d0*taus(i,n,e,f)*OOVV(m,n,e,f)
-          end do
-        end do
-      end do
-
-    end do
-  end do
-
-! Occupied-virtual block
-
-  cFov(:,:) = Fov(:,:)
-
-  do m=1,nO
-    do e=1,nV
-      
-      do n=1,nO
-        do f=1,nV
-          cFov(m,e) = cFov(m,e) + t1(n,f)*OOVV(m,n,e,f)
-        end do
-      end do
-
-    end do
-  end do
-
-! Virtual-virtual block
-
-  do a=1,nV
-    do e=1,nV
-
-      cFvv(a,e) = (1d0 - Kronecker_delta(a,e))*Fvv(a,e) 
- 
-      do m=1,nO
-        cFvv(a,e) = cFvv(a,e) - 0.5d0*t1(m,a)*Fov(m,e)
-      end do
-
-      do m=1,nO
-        do f=1,nV
-        cFvv(a,e) = cFvv(a,e) + t1(m,f)*OVVV(m,a,f,e)
-        end do
-      end do
-
-      do m=1,nO
-        do n=1,nO
-          do f=1,nV
-           cFvv(a,e) = cFvv(a,e) - 0.5d0*taus(m,n,a,f)*OOVV(m,n,e,f)
-          end do
-        end do
-      end do
-
-    end do
-  end do
-
-end subroutine form_cF_nc

devel/cc/form_cW_nc.irp.f

@@ -1,136 +0,0 @@
-subroutine form_cW_nc(nO,nV,t1,t2,tau,cWoooo,cWovvo,cWvvvv)
-
-! Compute W terms in CCSD
-
-  implicit none
-
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-  double precision,intent(in)   :: tau(nO,nO,nV,nV)
-
-! Local variables
-
-  integer                       :: i,j,m,n
-  integer                       :: a,b,e,f
-  double precision,external     :: Kronecker_Delta
-  double precision :: x
-
-! Output variables
-
-  double precision,intent(out)  :: cWoooo(nO,nO,nO,nO)
-  double precision,intent(out)  :: cWovvo(nO,nV,nV,nO)
-  double precision,intent(out)  :: cWvvvv(nV,nV,nV,nV)
-
-
-! OOOO block  
-
-  cWoooo(:,:,:,:) = OOOO(:,:,:,:)
-
-  do e=1,nV
-    do j=1,nO
-      do i=1,nO
-        do n=1,nO
-          do m=1,nO
-            cWoooo(m,n,i,j) = cWoooo(m,n,i,j) + t1(j,e)*OOOV(m,n,i,e) - t1(i,e)*OOOV(m,n,j,e)
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do f=1,nV
-    do e=1,nV
-      do j=1,nO
-        do i=1,nO
-          x = 0.25d0*tau(i,j,e,f)
-          do n=1,nO
-            do m=1,nO
-              cWoooo(m,n,i,j) = cWoooo(m,n,i,j) + x*OOVV(m,n,e,f)
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-! OVVO block
-
-  cWovvo(:,:,:,:) = OVVO(:,:,:,:)
-
-  do f=1,nV
-    do j=1,nO
-      do e=1,nV
-        do b=1,nV
-          do m=1,nO
-            cWovvo(m,b,e,j) = cWovvo(m,b,e,j) + t1(j,f)*OVVV(m,b,e,f)
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do j=1,nO
-    do e=1,nV
-      do b=1,nV
-        do n=1,nO
-          do m=1,nO
-            cWovvo(m,b,e,j) = cWovvo(m,b,e,j) - t1(n,b)*OOVO(m,n,e,j)
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do j=1,nO
-    do f=1,nV
-      do b=1,nV
-        do n=1,nO
-          x = 0.5d0*t2(j,n,f,b)  + t1(j,f)*t1(n,b)
-          do e=1,nV
-            do m=1,nO
-              cWovvo(m,b,e,j) = cWovvo(m,b,e,j) - x *OOVV(m,n,e,f)
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-  
-! VVVV block
-
-  cWvvvv(:,:,:,:) = VVVV(:,:,:,:)
-
-  do f=1,nV
-    do e=1,nV
-      do b=1,nV
-        do a=1,nV
-          do m=1,nO
-            cWvvvv(a,b,e,f) = cWvvvv(a,b,e,f) - t1(m,b)*VOVV(a,m,e,f) + t1(m,a)*VOVV(b,m,e,f)
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do f=1,nV
-    do e=1,nV
-      do b=1,nV
-        do a=1,nV
-          x = 0.d0
-          do n=1,nO
-            do m=1,nO
-              x = x + tau(m,n,a,b)*OOVV(m,n,e,f)
-            end do
-          end do
-          cWvvvv(a,b,e,f) = cWvvvv(a,b,e,f) + 0.25d0*x
-        end do
-      end do
-    end do
-  end do
-
-
-end subroutine form_cW_nc

devel/cc/form_g.irp.f

@@ -1,4 +1,4 @@
-subroutine form_g(nO,nV,hvv,hoo,t1,gvv,goo)
+subroutine form_g(hvv,hoo,t1,gvv,goo)
 
 ! Scuseria Eqs. (9), (10)
 
@@ -6,12 +6,10 @@ subroutine form_g(nO,nV,hvv,hoo,t1,gvv,goo)
 
 ! Input variables
 
-  integer,intent(in)            :: nO,nV
+  double precision,intent(in)   :: hvv(spin_vir_num,spin_vir_num)
+  double precision,intent(in)   :: hoo(spin_occ_num,spin_occ_num)
 
-  double precision,intent(in)   :: hvv(nV,nV)
-  double precision,intent(in)   :: hoo(nO,nO)
-
-  double precision,intent(in)   :: t1(nO,nV)
+  double precision,intent(in)   :: t1(spin_occ_num,spin_vir_num)
 
 ! Local variables
 
@@ -20,15 +18,15 @@ subroutine form_g(nO,nV,hvv,hoo,t1,gvv,goo)
 
 ! Output variables
 
-  double precision,intent(out)  :: gvv(nV,nV)
-  double precision,intent(out)  :: goo(nO,nO)
+  double precision,intent(out)  :: gvv(spin_vir_num,spin_vir_num)
+  double precision,intent(out)  :: goo(spin_occ_num,spin_occ_num)
 
   gvv(:,:) = hvv(:,:)
 
-  do a=1,nV 
-    do c=1,nV
-      do d=1,nV
-        do k=1,nO
+  do a=1,spin_vir_num 
+    do c=1,spin_vir_num
+      do d=1,spin_vir_num
+        do k=1,spin_occ_num
           gvv(c,a) = gvv(c,a) + VOVV(a,k,c,d)*t1(k,d)
         end do
       end do
@@ -37,10 +35,10 @@ subroutine form_g(nO,nV,hvv,hoo,t1,gvv,goo)
 
   goo(:,:) = hoo(:,:)
 
-  do k=1,nO
-    do i=1,nO
-      do c=1,nV
-        do l=1,nO
+  do k=1,spin_occ_num
+    do i=1,spin_occ_num
+      do c=1,spin_vir_num
+        do l=1,spin_occ_num
           goo(i,k) = goo(i,k) + OOOV(k,l,i,c)*t1(l,c)
         end do
       end do

devel/cc/form_h.irp.f

@@ -1,4 +1,4 @@
-subroutine form_h(nO,nV,t1,tau,hvv,hoo,hvo)
+subroutine form_h(t1,tau,hvv,hoo,hvo)
 
 ! Scuseria Eqs. (5), (6) and (7)
 
@@ -6,10 +6,8 @@ subroutine form_h(nO,nV,t1,tau,hvv,hoo,hvo)
 
 ! Input variables
 
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: tau(nO,nO,nV,nV)
+  double precision,intent(in)   :: t1(spin_occ_num,spin_vir_num)
+  double precision,intent(in)   :: tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
 
 ! Local variables
 
@@ -18,18 +16,18 @@ subroutine form_h(nO,nV,t1,tau,hvv,hoo,hvo)
 
 ! Output variables
 
-  double precision,intent(out)  :: hvv(nV,nV)
-  double precision,intent(out)  :: hoo(nO,nO)
-  double precision,intent(out)  :: hvo(nV,nO)
+  double precision,intent(out)  :: hvv(spin_vir_num,spin_vir_num)
+  double precision,intent(out)  :: hoo(spin_occ_num,spin_occ_num)
+  double precision,intent(out)  :: hvo(spin_vir_num,spin_occ_num)
 
   hvv(:,:) = 0d0
 
-  do b=1,nV 
+  do b=1,spin_vir_num 
     hvv(b,b) = eV(b)
-    do a=1,nV
-      do j=1,nO
-        do k=1,nO
-          do c=1,nV
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do k=1,spin_occ_num
+          do c=1,spin_vir_num
 
             hvv(b,a) = hvv(b,a) - OOVV(j,k,b,c)*tau(j,k,a,c)
 
@@ -41,12 +39,12 @@ subroutine form_h(nO,nV,t1,tau,hvv,hoo,hvo)
 
   hoo(:,:) = 0d0
 
-  do i=1,nO
+  do i=1,spin_occ_num
     hoo(i,i) = eO(i)
-    do j=1,nO
-      do k=1,nO
-        do b=1,nV
-          do c=1,nV
+    do j=1,spin_occ_num
+      do k=1,spin_occ_num
+        do b=1,spin_vir_num
+          do c=1,spin_vir_num
 
             hoo(i,j) = hoo(i,j) + OOVV(j,k,b,c)*tau(i,k,b,c)
 
@@ -58,10 +56,10 @@ subroutine form_h(nO,nV,t1,tau,hvv,hoo,hvo)
 
   hvo(:,:) = 0d0
 
-  do j=1,nO 
-    do b=1,nV
-      do c=1,nV
-        do k=1,nO
+  do j=1,spin_occ_num 
+    do b=1,spin_vir_num
+      do c=1,spin_vir_num
+        do k=1,spin_occ_num
 
           hvo(b,j) = hvo(b,j) + OOVV(j,k,b,c)*t1(k,c)
 

devel/cc/form_r1.irp.f

@@ -1,72 +0,0 @@
-subroutine form_r1(nO,nV,hvv,hoo,hvo,t1,t2,tau,r1)
-
-! Form tau in CCSD
-
-  implicit none
-
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: hvv(nV,nV)
-  double precision,intent(in)   :: hoo(nO,nO)
-  double precision,intent(in)   :: hvo(nV,nO)
-
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-  double precision,intent(in)   :: tau(nO,nO,nV,nV)
-
-! Local variables
-
-  integer                       :: i,j,k,l
-  integer                       :: a,b,c,d
-
-! Output variables
-
-  double precision,intent(out)  :: r1(nO,nV)
-
-  r1(:,:) = 0d0
-
-  do a=1,nV
-      do i=1,nO
-
-        do b=1,nV
-          r1(i,a) = r1(i,a) + hvv(b,a)*t1(i,b)
-        end do
-
-        do j=1,nO
-          r1(i,a) = r1(i,a) - hoo(i,j)*t1(j,a)
-        end do
-
-        do j=1,nO
-          do b=1,nV
-            r1(i,a) = r1(i,a) + hvo(b,j)*(t2(i,j,a,b) + t1(i,b)*t1(j,a))
-          end do
-        end do
-
-        do b=1,nV
-          do j=1,nO
-            r1(i,a) = r1(i,a) + OVVO(i,b,a,j)*t1(j,b)
-          end do
-        end do
-
-        do c=1,nV
-          do b=1,nV
-            do j=1,nO
-              r1(i,a) = r1(i,a) - OVVV(j,a,b,c)*tau(i,j,b,c)
-            end do
-          end do
-        end do
-
-        do b=1,nV
-          do k=1,nO
-            do j=1,nO
-              r1(i,a) = r1(i,a) - OOOV(j,k,i,b)*tau(j,k,a,b)
-            end do
-          end do
-        end do
-
-    end do
-  end do
-
-end subroutine form_r1

devel/cc/form_r1_nc.irp.f

@@ -1,77 +0,0 @@
-subroutine form_r1_nc(nO,nV,t1,t2,Fov,cFoo,cFov,cFvv,r1)
-
-! Form residues for t1 in non-canonical CCSD
-
-  implicit none
-
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-
-  double precision,intent(in)   :: Fov(nO,nV)
-
-  double precision,intent(in)   :: cFoo(nO,nO)
-  double precision,intent(in)   :: cFov(nO,nV)
-  double precision,intent(in)   :: cFvv(nV,nV)
-
-! Local variables
-
-  integer                       :: i,j,m,n
-  integer                       :: a,b,e,f
-
-! Output variables
-
-  double precision,intent(out)  :: r1(nO,nV)
-
-  r1(:,:) = Fov(:,:)
-
-  do i=1,nO
-    do a=1,nV
-
-      do e=1,nV
-        r1(i,a) = r1(i,a) + t1(i,e)*cFvv(a,e)
-      end do
-
-      do m=1,nO
-        r1(i,a) = r1(i,a) - t1(m,a)*cFoo(m,i)
-      end do
-
-      do m=1,nO
-        do e=1,nV
-          r1(i,a) = r1(i,a) + t2(i,m,a,e)*cFov(m,e)
-        end do
-      end do
-
-      do n=1,nO
-        do f=1,nV
-          r1(i,a) = r1(i,a) - t1(n,f)*OVOV(n,a,i,f)
-        end do
-      end do
-
-      do m=1,nO
-        do e=1,nV
-          do f=1,nV
-            r1(i,a) = r1(i,a) - 0.5d0*t2(i,m,e,f)*OVVV(m,a,e,f)
-          end do
-        end do
-      end do
-
-      do m=1,nO
-        do n=1,nO
-          do e=1,nV
-            r1(i,a) = r1(i,a) - 0.5d0*t2(m,n,a,e)*OOVO(n,m,e,i)
-          end do
-        end do
-      end do
-
-    end do
-  end do
-
-! Final expression for t1 residue
-
-  r1(:,:) = delta_ov(:,:)*t1(:,:) - r1(:,:)
-
-end subroutine form_r1_nc

devel/cc/form_r2.irp.f

@@ -1,4 +1,4 @@
-subroutine form_r2(nO,nV,gvv,goo,aoooo,bvvvv,hovvo,t1,t2,tau,r2)
+subroutine form_r2(gvv,goo,aoooo,bvvvv,hovvo,t1,t2,tau,r2)
 
 ! Form tau in CCSD
 
@@ -6,17 +6,15 @@ subroutine form_r2(nO,nV,gvv,goo,aoooo,bvvvv,hovvo,t1,t2,tau,r2)
 
 ! Input variables
 
-  integer,intent(in)            :: nO,nV
+  double precision,intent(in)   :: gvv(spin_vir_num,spin_vir_num)
+  double precision,intent(in)   :: goo(spin_occ_num,spin_occ_num)
+  double precision,intent(in)   :: aoooo(spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num)
+  double precision,intent(in)   :: bvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num)
+  double precision,intent(in)   :: hovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num)
 
-  double precision,intent(in)   :: gvv(nV,nV)
-  double precision,intent(in)   :: goo(nO,nO)
-  double precision,intent(in)   :: aoooo(nO,nO,nO,nO)
-  double precision,intent(in)   :: bvvvv(nV,nV,nV,nV)
-  double precision,intent(in)   :: hovvo(nO,nV,nV,nO)
-
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-  double precision,intent(in)   :: tau(nO,nO,nV,nV)
+  double precision,intent(in)   :: t1(spin_occ_num,spin_vir_num)
+  double precision,intent(in)   :: t2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
+  double precision,intent(in)   :: tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
 
 ! Local variables
 
@@ -25,106 +23,106 @@ subroutine form_r2(nO,nV,gvv,goo,aoooo,bvvvv,hovvo,t1,t2,tau,r2)
 
 ! Output variables
 
-  double precision,intent(out)  :: r2(nO,nO,nV,nV)
+  double precision,intent(out)  :: r2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
 
   r2(:,:,:,:) = OOVV(:,:,:,:)
 
   !$OMP PARALLEL DO DEFAULT(NONE) &
-  !$OMP SHARED(nO,nV,r2,aoooo,bvvvv,gvv,goo,tau,OVOO,OVVV,t1,t2,hovvo,OVVO) &
+  !$OMP SHARED(spin_occ_num,spin_vir_num,r2,aoooo,bvvvv,gvv,goo,tau,OVOO,OVVV,t1,t2,hovvo,OVVO) &
   !$OMP PRIVATE(i,j,a,b,k,l,c,d)
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do i=1,nO
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do i=1,spin_occ_num
 
-          do k=1,nO
-            do l=1,nO
+          do k=1,spin_occ_num
+            do l=1,spin_occ_num
               r2(i,j,a,b) = r2(i,j,a,b) + aoooo(i,j,k,l)*tau(k,l,a,b)
             end do
           end do
 
-          do d=1,nV
-            do c=1,nV
+          do d=1,spin_vir_num
+            do c=1,spin_vir_num
               r2(i,j,a,b) = r2(i,j,a,b) + bvvvv(c,d,a,b)*tau(i,j,c,d)
             end do
           end do
 
-          do c=1,nV
+          do c=1,spin_vir_num
             r2(i,j,a,b) = r2(i,j,a,b) + gvv(c,a)*t2(i,j,c,b)
           end do
 
-          do k=1,nO
+          do k=1,spin_occ_num
             r2(i,j,a,b) = r2(i,j,a,b) + OVOO(k,a,i,j)*t1(k,b)
           end do
 
-          do c=1,nV
+          do c=1,spin_vir_num
             r2(i,j,a,b) = r2(i,j,a,b) - gvv(c,b)*t2(i,j,c,a)
           end do
 
-          do k=1,nO
+          do k=1,spin_occ_num
             r2(i,j,a,b) = r2(i,j,a,b) - OVOO(k,b,i,j)*t1(k,a)
           end do
 
-          do k=1,nO
+          do k=1,spin_occ_num
             r2(i,j,a,b) = r2(i,j,a,b) - goo(i,k)*t2(k,j,a,b)
           end do
 
-          do c=1,nV
+          do c=1,spin_vir_num
             r2(i,j,a,b) = r2(i,j,a,b) + OVVV(j,c,b,a)*t1(i,c)
           end do
 
-          do k=1,nO
+          do k=1,spin_occ_num
             r2(i,j,a,b) = r2(i,j,a,b) + goo(j,k)*t2(k,i,a,b)
           end do
 
-          do c=1,nV
+          do c=1,spin_vir_num
             r2(i,j,a,b) = r2(i,j,a,b) - OVVV(i,c,b,a)*t1(j,c)
           end do
 
-          do k=1,nO
-            do c=1,nV
+          do k=1,spin_occ_num
+            do c=1,spin_vir_num
               r2(i,j,a,b) = r2(i,j,a,b) + hovvo(i,c,a,k)*t2(j,k,b,c)
             end do
           end do
 
-          do k=1,nO
-            do c=1,nV
+          do k=1,spin_occ_num
+            do c=1,spin_vir_num
               r2(i,j,a,b) = r2(i,j,a,b) - OVVO(i,c,a,k)*t1(j,c)*t1(k,b)
             end do
           end do
 
-          do k=1,nO
-            do c=1,nV
+          do k=1,spin_occ_num
+            do c=1,spin_vir_num
               r2(i,j,a,b) = r2(i,j,a,b) - hovvo(j,c,a,k)*t2(i,k,b,c)
             end do
           end do
 
-          do c=1,nV
-            do k=1,nO
+          do c=1,spin_vir_num
+            do k=1,spin_occ_num
                r2(i,j,a,b) = r2(i,j,a,b) + OVVO(j,c,a,k)*t1(i,c)*t1(k,b)
             end do
           end do
 
-          do c=1,nV
-            do k=1,nO
+          do c=1,spin_vir_num
+            do k=1,spin_occ_num
               r2(i,j,a,b) = r2(i,j,a,b) - hovvo(i,c,b,k)*t2(j,k,a,c)
             end do
           end do
 
-          do c=1,nV
-            do k=1,nO
+          do c=1,spin_vir_num
+            do k=1,spin_occ_num
               r2(i,j,a,b) = r2(i,j,a,b) + OVVO(i,c,b,k)*t1(j,c)*t1(k,a)
             end do
           end do
 
-          do c=1,nV
-            do k=1,nO
+          do c=1,spin_vir_num
+            do k=1,spin_occ_num
               r2(i,j,a,b) = r2(i,j,a,b) + hovvo(j,c,b,k)*t2(i,k,a,c)
             end do
           end do
 
-          do c=1,nV
-            do k=1,nO
+          do c=1,spin_vir_num
+            do k=1,spin_occ_num
               r2(i,j,a,b) = r2(i,j,a,b) - OVVO(j,c,b,k)*t1(i,c)*t1(k,a)
             end do
           end do

devel/cc/form_r2_nc.irp.f

@@ -1,355 +0,0 @@
-subroutine form_r2_nc(nO,nV,t1,t2,tau,cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,r2)
-
-! Form t2 residues in non-canonical CCSD
-
-  implicit none
-
-! Input variables
-
-  integer,intent(in)             :: nO,nV
-  
-  double precision,intent(in)    :: cFoo(nO,nO)
-  double precision,intent(in)    :: cFov(nO,nV)
-  double precision,intent(in)    :: cFvv(nV,nV)
-  
-  double precision,intent(in)    :: cWoooo(nO,nO,nO,nO)
-  double precision,intent(in)    :: cWvvvv(nV,nV,nV,nV)
-  double precision,intent(in)    :: cWovvo(nO,nV,nV,nO)
-  
-  double precision,intent(in)    :: t1(nO,nV)
-  double precision,intent(in)    :: t2(nO,nO,nV,nV)
-  double precision,intent(in)    :: tau(nO,nO,nV,nV)
-  double precision               :: x
-
-! Local variables
-
-  integer                        :: i,j,m,n
-  integer                        :: a,b,e,f
-
-! Output variables
-
-  double precision,intent(out)   :: r2(nO,nO,nV,nV)
-
-  r2(:,:,:,:) = OOVV(:,:,:,:)
-
-  do e=1,nV
-    do b=1,nV
-      do a=1,nV
-        do j=1,nO
-          do i=1,nO
-            r2(i,j,a,b) = r2(i,j,a,b) + t2(i,j,a,e)*cFvv(b,e)
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do e=1,nV
-    do b=1,nV
-      do a=1,nV
-        do j=1,nO
-          do i=1,nO
-            r2(i,j,a,b) = r2(i,j,a,b) - t2(i,j,b,e)*cFvv(a,e)
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
- do b=1,nV
-   do e=1,nV
-     do a=1,nV
-       do j=1,nO
-         do i=1,nO
-           x = 0.5d0*t2(i,j,a,e)
-           if (x /= 0.d0) then
-              do m=1,nO
-                r2(i,j,a,b) = r2(i,j,a,b) - x*t1(m,b)*cFov(m,e)
-              end do
-            endif
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do e=1,nV
-    do b=1,nV
-      do a=1,nV
-        do j=1,nO
-          do i=1,nO
-            x = 0.5d0*t2(i,j,b,e)
-            if (x /= 0.d0) then
-              do m=1,nO
-                r2(i,j,a,b) = r2(i,j,a,b) + x*t1(m,a)*cFov(m,e)
-              end do
-            endif
-          end do
-        end do
-      end do
-    end do
-  end do
-  
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do m=1,nO
-          x = cFoo(m,j)
-          do i=1,nO
-            r2(i,j,a,b) = r2(i,j,a,b) - t2(i,m,a,b)*x
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do i=1,nO
-          do m=1,nO
-            r2(i,j,a,b) = r2(i,j,a,b) + t2(j,m,a,b)*cFoo(m,i)
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do b=1,nV
-    do a=1,nV
-      do e=1,nV
-        do m=1,nO
-          x = 0.5d0*cFov(m,e)
-          if (x == 0.d0) cycle
-          do j=1,nO
-            do i=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) - x*t2(i,m,a,b)*t1(j,e)
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do b=1,nV
-    do a=1,nV
-      do e=1,nV
-        do m=1,nO
-          x = 0.5d0*cFov(m,e)
-          do j=1,nO
-            do i=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) + x*t2(j,m,a,b)*t1(i,e)
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do i=1,nO
-          do n=1,nO
-            do m=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau(m,n,a,b)*cWoooo(m,n,i,j)
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do f=1,nV
-    do e=1,nV
-      do b=1,nV
-        do a=1,nV
-          x = 0.5d0*cWvvvv(a,b,e,f) 
-          do j=1,nO
-            do i=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) + x*tau(i,j,e,f)
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do e=1,nV
-          do m=1,nO
-            do i=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) + t2(i,m,a,e)*cWovvo(m,b,e,j) 
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do e=1,nV
-          do m=1,nO
-            x = t1(m,a)*OVVO(m,b,e,j)
-            do i=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) - t1(i,e)*x
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do b=1,nV
-    do e=1,nV
-      do a=1,nV
-        do j=1,nO
-          do i=1,nO
-            do m=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) - t2(j,m,a,e)*cWovvo(m,b,e,i) 
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do b=1,nV
-    do a=1,nV
-      do e=1,nV
-        do j=1,nO
-          do i=1,nO
-            do m=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) + t1(j,e)*t1(m,a)*OVVO(m,b,e,i)
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
- do e=1,nV
-   do b=1,nV
-     do a=1,nV
-       do j=1,nO
-         do m=1,nO
-           do i=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) - t2(i,m,b,e)*cWovvo(m,a,e,j) 
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do e=1,nV
-          do i=1,nO
-            do m=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) + t1(i,e)*t1(m,b)*OVVO(m,a,e,j) 
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do e=1,nV
-    do b=1,nV
-      do a=1,nV
-        do j=1,nO
-          do i=1,nO
-            do m=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) + t2(j,m,b,e)*cWovvo(m,a,e,i) 
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do b=1,nV
-    do e=1,nV
-      do a=1,nV
-        do j=1,nO
-          do i=1,nO
-            do m=1,nO
-              r2(i,j,a,b) = r2(i,j,a,b) - t1(j,e)*t1(m,b)*OVVO(m,a,e,i)
-            end do
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do e=1,nV
-          do i=1,nO
-            r2(i,j,a,b) = r2(i,j,a,b) + t1(i,e)*VVVO(a,b,e,j) 
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do b=1,nV
-    do a=1,nV
-      do e=1,nV
-        do i=1,nO
-          do j=1,nO
-            r2(i,j,a,b) = r2(i,j,a,b) - t1(j,e)*VVVO(a,b,e,i)
-          end do
-        end do
-      end do
-    end do
-  end do
-
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do i=1,nO
-          do m=1,nO
-            r2(i,j,a,b) = r2(i,j,a,b) - t1(m,a)*OVOO(m,b,i,j) 
-          end do
-        end do
-      end do
-    end do
-  end do
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do i=1,nO
-          do m=1,nO
-            r2(i,j,a,b) = r2(i,j,a,b) + t1(m,b)*OVOO(m,a,i,j)
-          end do
-        end do
-      end do
-    end do
-  end do
-
-! Final expression of the t2 residue
-
-  r2(:,:,:,:) = delta_oovv(:,:,:,:)*t2(:,:,:,:) - r2(:,:,:,:)
-
-end subroutine form_r2_nc

devel/cc/form_tau.irp.f

@@ -1,34 +0,0 @@
-subroutine form_tau(nO,nV,t1,t2,tau)
-
-! Form tau in CCSD
-
-  implicit none
-
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-
-! Local variables
-
-  integer                       :: i,j,k,l
-  integer                       :: a,b,c,d
-
-! Output variables
-
-  double precision,intent(out)  :: tau(nO,nO,nV,nV)
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do i=1,nO
-
-          tau(i,j,a,b) = 0.5d0*t2(i,j,a,b) + t1(i,a)*t1(j,b)
-
-        enddo
-      enddo
-    enddo
-  enddo
-
-end subroutine form_tau

devel/cc/form_tau_nc.irp.f

@@ -1,34 +1,21 @@
-subroutine form_tau_nc(nO,nV,t1,t2,tau)
+BEGIN_PROVIDER [ double precision, tau_cc, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Tau in CCSD
+ END_DOC
 
-! Form tau in CCSD
+  integer                       :: i,j,a,b
 
-  implicit none
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do i=1,spin_occ_num
 
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-
-! Local variables
-
-  integer                       :: i,j,k,l
-  integer                       :: a,b,c,d
-
-! Output variables
-
-  double precision,intent(out)  :: tau(nO,nO,nV,nV)
-
-  do b=1,nV
-    do a=1,nV
-      do j=1,nO
-        do i=1,nO
-
-          tau(i,j,a,b) = t2(i,j,a,b) + t1(i,a)*t1(j,b) - t1(i,b)*t1(j,a)
+          tau_cc(i,j,a,b) = t2_cc(i,j,a,b) + t1_cc(i,a)*t1_cc(j,b) - t1_cc(i,b)*t1_cc(j,a)
 
         enddo
       enddo
     enddo
   enddo
 
-end subroutine form_tau_nc
+END_PROVIDER

devel/cc/form_taus_nc.irp.f

@@ -1,34 +1,23 @@
-subroutine form_taus_nc(nO,nV,t1,t2,taus)
+BEGIN_PROVIDER [ double precision, taus, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)]
+ implicit none
+ BEGIN_DOC
+ ! Tau_s
+ END_DOC
 
-! Form tau in CCSD
+  integer                       :: i,j,a,b
 
-  implicit none
+  do b=1,spin_vir_num
+   do a=1,spin_vir_num
+    do j=1,spin_occ_num
+     do i=1,spin_occ_num
 
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-  double precision,intent(in)   :: t1(nO,nV)
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-
-! Local variables
-
-  integer                       :: i,j,k,l
-  integer                       :: a,b,c,d
-
-! Output variables
-
-  double precision,intent(out)  :: taus(nO,nO,nV,nV)
-
-  do b=1,nV
-   do a=1,nV
-    do j=1,nO
-     do i=1,nO
-
-          taus(i,j,a,b) = t2(i,j,a,b) + 0.5d0*(t1(i,a)*t1(j,b) - t1(i,b)*t1(j,a))
+          taus(i,j,a,b) = t2_cc(i,j,a,b) + 0.5d0*(                   &
+              t1_cc(i,a)*t1_cc(j,b) -                                &
+              t1_cc(i,b)*t1_cc(j,a) )
 
         enddo
       enddo
     enddo
   enddo
 
-end subroutine form_taus_nc
+END_PROVIDER

devel/cc/form_ub.irp.f

@@ -1,15 +1,9 @@
-subroutine form_ub(nO,nV,t1,ub)
+subroutine form_ub(ub)
 
 ! Form 1st term in (T) correction
 
   implicit none
 
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: t1(nO,nV)
-
 ! Local variables
 
   integer                       :: i,j,k,l
@@ -17,24 +11,24 @@ subroutine form_ub(nO,nV,t1,ub)
 
 ! Output variables
 
-  double precision,intent(out)  :: ub(nO,nO,nO,nV,nV,nV)
+  double precision,intent(out)  :: ub(spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num)
 
-  do c=1,nV
-    do b=1,nV
-      do a=1,nV
-        do k=1,nO
-          do j=1,nO
-            do i=1,nO
+  do c=1,spin_vir_num
+    do b=1,spin_vir_num
+      do a=1,spin_vir_num
+        do k=1,spin_occ_num
+          do j=1,spin_occ_num
+            do i=1,spin_occ_num
 
-              ub(i,j,k,a,b,c) = t1(i,a)*OOVV(j,k,b,c) &
-                              + t1(i,b)*OOVV(j,k,c,a) &
-                              + t1(i,c)*OOVV(j,k,a,b) &
-                              + t1(j,a)*OOVV(k,i,b,c) & 
-                              + t1(j,b)*OOVV(k,i,c,a) &
-                              + t1(j,c)*OOVV(k,i,a,b) & 
-                              + t1(k,a)*OOVV(i,j,b,c) &
-                              + t1(k,b)*OOVV(i,j,c,a) & 
-                              + t1(k,c)*OOVV(i,j,a,b)
+              ub(i,j,k,a,b,c) = t1_cc(i,a)*OOVV(j,k,b,c) &
+                              + t1_cc(i,b)*OOVV(j,k,c,a) &
+                              + t1_cc(i,c)*OOVV(j,k,a,b) &
+                              + t1_cc(j,a)*OOVV(k,i,b,c) & 
+                              + t1_cc(j,b)*OOVV(k,i,c,a) &
+                              + t1_cc(j,c)*OOVV(k,i,a,b) & 
+                              + t1_cc(k,a)*OOVV(i,j,b,c) &
+                              + t1_cc(k,b)*OOVV(i,j,c,a) & 
+                              + t1_cc(k,c)*OOVV(i,j,a,b)
 
             end do
           end do

devel/cc/form_ubb.irp.f

@@ -1,15 +1,9 @@
-subroutine form_ubb(nO,nV,t2,ubb)
+subroutine form_ubb(ubb)
 
 ! Form 2nd term in (T) correction
 
   implicit none
 
-! Input variables
-
-  integer,intent(in)            :: nO,nV
-
-  double precision,intent(in)   :: t2(nO,nO,nV,nV)
-
 ! Local variables
 
   integer                       :: i,j,k,l,m
@@ -17,41 +11,41 @@ subroutine form_ubb(nO,nV,t2,ubb)
 
 ! Output variables
 
-  double precision,intent(out)  :: ubb(nO,nO,nO,nV,nV,nV)
+  double precision,intent(out)  :: ubb(spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num)
 
   ubb(:,:,:,:,:,:) = 0d0
 
-  do c=1,nV
-    do b=1,nV
-      do a=1,nV
-        do k=1,nO
-          do j=1,nO
-            do i=1,nO
+  do c=1,spin_vir_num
+    do b=1,spin_vir_num
+      do a=1,spin_vir_num
+        do k=1,spin_occ_num
+          do j=1,spin_occ_num
+            do i=1,spin_occ_num
 
-              do e=1,nV
+              do e=1,spin_vir_num
                 ubb(i,j,k,a,b,c) = ubb(i,j,k,a,b,c)          &
-                                 + t2(i,j,a,e)*VVVO(b,c,e,k) & 
-                                 + t2(i,j,b,e)*VVVO(c,a,e,k) & 
-                                 + t2(i,j,c,e)*VVVO(a,b,e,k) & 
-                                 + t2(k,i,a,e)*VVVO(b,c,e,j) & 
-                                 + t2(k,i,b,e)*VVVO(c,a,e,j) & 
-                                 + t2(k,i,c,e)*VVVO(a,b,e,j) & 
-                                 + t2(j,k,a,e)*VVVO(b,c,e,i) & 
-                                 + t2(j,k,b,e)*VVVO(c,a,e,i) & 
-                                 + t2(j,k,c,e)*VVVO(a,b,e,i)
+                                 + t2_cc(i,j,a,e)*VVVO(b,c,e,k) & 
+                                 + t2_cc(i,j,b,e)*VVVO(c,a,e,k) & 
+                                 + t2_cc(i,j,c,e)*VVVO(a,b,e,k) & 
+                                 + t2_cc(k,i,a,e)*VVVO(b,c,e,j) & 
+                                 + t2_cc(k,i,b,e)*VVVO(c,a,e,j) & 
+                                 + t2_cc(k,i,c,e)*VVVO(a,b,e,j) & 
+                                 + t2_cc(j,k,a,e)*VVVO(b,c,e,i) & 
+                                 + t2_cc(j,k,b,e)*VVVO(c,a,e,i) & 
+                                 + t2_cc(j,k,c,e)*VVVO(a,b,e,i)
               end do
  
-              do m=1,nO
+              do m=1,spin_occ_num
                 ubb(i,j,k,a,b,c) = ubb(i,j,k,a,b,c)          &
-                                 + t2(i,m,a,b)*VOOO(c,m,j,k) & 
-                                 + t2(i,m,b,c)*VOOO(a,m,j,k) & 
-                                 + t2(i,m,c,a)*VOOO(b,m,j,k) & 
-                                 + t2(j,m,a,b)*VOOO(c,m,k,i) & 
-                                 + t2(j,m,b,c)*VOOO(a,m,k,i) & 
-                                 + t2(j,m,c,a)*VOOO(b,m,k,i) & 
-                                 + t2(k,m,a,b)*VOOO(c,m,i,j) & 
-                                 + t2(k,m,b,c)*VOOO(a,m,i,j) & 
-                                 + t2(k,m,c,a)*VOOO(b,m,i,j)
+                                 + t2_cc(i,m,a,b)*VOOO(c,m,j,k) & 
+                                 + t2_cc(i,m,b,c)*VOOO(a,m,j,k) & 
+                                 + t2_cc(i,m,c,a)*VOOO(b,m,j,k) & 
+                                 + t2_cc(j,m,a,b)*VOOO(c,m,k,i) & 
+                                 + t2_cc(j,m,b,c)*VOOO(a,m,k,i) & 
+                                 + t2_cc(j,m,c,a)*VOOO(b,m,k,i) & 
+                                 + t2_cc(k,m,a,b)*VOOO(c,m,i,j) & 
+                                 + t2_cc(k,m,b,c)*VOOO(a,m,i,j) & 
+                                 + t2_cc(k,m,c,a)*VOOO(b,m,i,j)
               end do
               
             end do

devel/cc/r1_cc.irp.f

@@ -0,0 +1,58 @@
+BEGIN_PROVIDER [ double precision, r1_cc, (spin_occ_num,spin_vir_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Residues for t1 in non-canonical CCSD
+ END_DOC
+
+  integer                       :: i,j,m,n
+  integer                       :: a,b,e,f
+
+  r1_cc(:,:) = spin_fock_matrix_mo_ov(:,:)
+
+  do i=1,spin_occ_num
+    do a=1,spin_vir_num
+
+      do e=1,spin_vir_num
+        r1_cc(i,a) = r1_cc(i,a) + t1_cc(i,e)*c_spin_fock_matrix_mo_vv(a,e)
+      end do
+
+      do m=1,spin_occ_num
+        r1_cc(i,a) = r1_cc(i,a) - t1_cc(m,a)*c_spin_fock_matrix_mo_oo(m,i)
+      end do
+
+      do m=1,spin_occ_num
+        do e=1,spin_vir_num
+          r1_cc(i,a) = r1_cc(i,a) + t2_cc(i,m,a,e)*c_spin_fock_matrix_mo_ov(m,e)
+        end do
+      end do
+
+      do n=1,spin_occ_num
+        do f=1,spin_vir_num
+          r1_cc(i,a) = r1_cc(i,a) - t1_cc(n,f)*OVOV(n,a,i,f)
+        end do
+      end do
+
+      do m=1,spin_occ_num
+        do e=1,spin_vir_num
+          do f=1,spin_vir_num
+            r1_cc(i,a) = r1_cc(i,a) - 0.5d0*t2_cc(i,m,e,f)*OVVV(m,a,e,f)
+          end do
+        end do
+      end do
+
+      do m=1,spin_occ_num
+        do n=1,spin_occ_num
+          do e=1,spin_vir_num
+            r1_cc(i,a) = r1_cc(i,a) - 0.5d0*t2_cc(m,n,a,e)*OOVO(n,m,e,i)
+          end do
+        end do
+      end do
+
+    end do
+  end do
+
+! Final expression for t1 residue
+
+  r1_cc(:,:) = delta_ov(:,:)*t1_cc(:,:) - r1_cc(:,:)
+
+END_PROVIDER

devel/cc/r2_cc.irp.f

@@ -0,0 +1,334 @@
+BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
+ implicit none
+ BEGIN_DOC
+  ! t2 residues in non-canonical CCSD
+ END_DOC
+  integer                        :: i,j,m,n
+  integer                        :: a,b,e,f
+  double precision               :: x
+
+  r2_cc(:,:,:,:) = OOVV(:,:,:,:)
+
+  do e=1,spin_vir_num
+    do b=1,spin_vir_num
+      do a=1,spin_vir_num
+        do j=1,spin_occ_num
+          do i=1,spin_occ_num
+            r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t2_cc(i,j,a,e)*c_spin_fock_matrix_mo_vv(b,e)
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+  do e=1,spin_vir_num
+    do b=1,spin_vir_num
+      do a=1,spin_vir_num
+        do j=1,spin_occ_num
+          do i=1,spin_occ_num
+            r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t2_cc(i,j,b,e)*c_spin_fock_matrix_mo_vv(a,e)
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+ do b=1,spin_vir_num
+   do e=1,spin_vir_num
+     do a=1,spin_vir_num
+       do j=1,spin_occ_num
+         do i=1,spin_occ_num
+           x = 0.5d0*t2_cc(i,j,a,e)
+           if (x /= 0.d0) then
+              do m=1,spin_occ_num
+                r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - x*t1_cc(m,b)*c_spin_fock_matrix_mo_ov(m,e)
+              end do
+            endif
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+  do e=1,spin_vir_num
+    do b=1,spin_vir_num
+      do a=1,spin_vir_num
+        do j=1,spin_occ_num
+          do i=1,spin_occ_num
+            x = 0.5d0*t2_cc(i,j,b,e)
+            if (x /= 0.d0) then
+              do m=1,spin_occ_num
+                r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + x*t1_cc(m,a)*c_spin_fock_matrix_mo_ov(m,e)
+              end do
+            endif
+          end do
+        end do
+      end do
+    end do
+  end do
+  
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do m=1,spin_occ_num
+          x = c_spin_fock_matrix_mo_oo(m,j)
+          do i=1,spin_occ_num
+            r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t2_cc(i,m,a,b)*x
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do i=1,spin_occ_num
+          do m=1,spin_occ_num
+            r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t2_cc(j,m,a,b)*c_spin_fock_matrix_mo_oo(m,i)
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do e=1,spin_vir_num
+        do m=1,spin_occ_num
+          x = 0.5d0*c_spin_fock_matrix_mo_ov(m,e)
+          if (x == 0.d0) cycle
+          do j=1,spin_occ_num
+            do i=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - x*t2_cc(i,m,a,b)*t1_cc(j,e)
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do e=1,spin_vir_num
+        do m=1,spin_occ_num
+          x = 0.5d0*c_spin_fock_matrix_mo_ov(m,e)
+          do j=1,spin_occ_num
+            do i=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + x*t2_cc(j,m,a,b)*t1_cc(i,e)
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do i=1,spin_occ_num
+          do n=1,spin_occ_num
+            do m=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + 0.5d0*tau_cc(m,n,a,b)*cWoooo(m,n,i,j)
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+  do f=1,spin_vir_num
+    do e=1,spin_vir_num
+      do b=1,spin_vir_num
+        do a=1,spin_vir_num
+          x = 0.5d0*cWvvvv(a,b,e,f) 
+          if (x /= 0.d0) then
+            do j=1,spin_occ_num
+              do i=1,spin_occ_num
+                r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + x*tau_cc(i,j,e,f)
+              end do
+            end do
+          endif
+        end do
+      end do
+    end do
+  end do
+
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do e=1,spin_vir_num
+          do m=1,spin_occ_num
+            do i=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t2_cc(i,m,a,e)*cWovvo(m,b,e,j) 
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do e=1,spin_vir_num
+          do m=1,spin_occ_num
+            x = t1_cc(m,a)*OVVO(m,b,e,j)
+            do i=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t1_cc(i,e)*x
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do b=1,spin_vir_num
+    do e=1,spin_vir_num
+      do a=1,spin_vir_num
+        do j=1,spin_occ_num
+          do i=1,spin_occ_num
+            do m=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t2_cc(j,m,a,e)*cWovvo(m,b,e,i) 
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do e=1,spin_vir_num
+        do j=1,spin_occ_num
+          do i=1,spin_occ_num
+            do m=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t1_cc(j,e)*t1_cc(m,a)*OVVO(m,b,e,i)
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+ do e=1,spin_vir_num
+   do b=1,spin_vir_num
+     do a=1,spin_vir_num
+       do j=1,spin_occ_num
+         do m=1,spin_occ_num
+           do i=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t2_cc(i,m,b,e)*cWovvo(m,a,e,j) 
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do e=1,spin_vir_num
+          do i=1,spin_occ_num
+            do m=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t1_cc(i,e)*t1_cc(m,b)*OVVO(m,a,e,j) 
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do e=1,spin_vir_num
+    do b=1,spin_vir_num
+      do a=1,spin_vir_num
+        do j=1,spin_occ_num
+          do i=1,spin_occ_num
+            do m=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t2_cc(j,m,b,e)*cWovvo(m,a,e,i) 
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do b=1,spin_vir_num
+    do e=1,spin_vir_num
+      do a=1,spin_vir_num
+        do j=1,spin_occ_num
+          do i=1,spin_occ_num
+            do m=1,spin_occ_num
+              r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t1_cc(j,e)*t1_cc(m,b)*OVVO(m,a,e,i)
+            end do
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do e=1,spin_vir_num
+          do i=1,spin_occ_num
+            r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t1_cc(i,e)*VVVO(a,b,e,j) 
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do e=1,spin_vir_num
+        do i=1,spin_occ_num
+          do j=1,spin_occ_num
+            r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t1_cc(j,e)*VVVO(a,b,e,i)
+          end do
+        end do
+      end do
+    end do
+  end do
+
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do i=1,spin_occ_num
+          do m=1,spin_occ_num
+            r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t1_cc(m,a)*OVOO(m,b,i,j) 
+          end do
+        end do
+      end do
+    end do
+  end do
+
+  do b=1,spin_vir_num
+    do a=1,spin_vir_num
+      do j=1,spin_occ_num
+        do i=1,spin_occ_num
+          do m=1,spin_occ_num
+            r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t1_cc(m,b)*OVOO(m,a,i,j)
+          end do
+        end do
+      end do
+    end do
+  end do
+
+! Final expression of the t2 residue
+
+  r2_cc(:,:,:,:) = delta_oovv(:,:,:,:)*t2_cc(:,:,:,:) - r2_cc(:,:,:,:)
+
+END_PROVIDER