Removed tau

devel/cc/CCSD.irp.f

@@ -36,8 +36,6 @@ subroutine CCSD
   double precision,allocatable  :: r1(:,:)
   double precision,allocatable  :: r2(:,:,:,:)
 
-  double precision,allocatable  :: tau(:,:,:,:)
-
 ! Hello world
 
   write(*,*)
@@ -62,10 +60,6 @@ subroutine CCSD
   nBas2 = spin_mo_num
 
 
-! Guess amplitudes
-
-  allocate(tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num))
-
 ! Initialization
 
   allocate(cFvv(spin_vir_num,spin_vir_num),cFoo(spin_occ_num,spin_occ_num),cFov(spin_occ_num,spin_vir_num), &
@@ -75,9 +69,7 @@ subroutine CCSD
   Conv = 1d0
   nSCF = 0
 
-  call form_tau_nc (tau)
+  EcMP2 = 0.25d0*u_dot_v(OOVV,tau_cc,size(OOVV))
-
-  EcMP2 = 0.25d0*u_dot_v(OOVV,tau,size(OOVV))
   write(*,'(1X,A10,1X,F10.6)') 'Ec(MP2) = ',EcMP2
   write(*,'(1X,A10,1X,F10.6)') 'E (MP2) = ',EcMP2 + ERHF
 
@@ -104,15 +96,14 @@ subroutine CCSD
         spin_fock_matrix_mo_vv,                                      &
         cFoo,cFov,cFvv)
 
-    call form_cw_nc (tau,                                &
+    call form_cw_nc (cWoooo,cWovvo,cWvvvv)
-        cWoooo,cWovvo,cWvvvv)
 
 !   Compute residuals
 
     call form_r1_nc(spin_fock_matrix_mo_ov, &
        cFoo,cFov,cFvv,r1)
 
-    call form_r2_nc(tau,cFoo,cFov,cFvv, &
+    call form_r2_nc(cFoo,cFov,cFvv, &
        cWoooo,cWvvvv,cWovvo,r2)
 
 !   Check convergence 
@@ -125,8 +116,6 @@ subroutine CCSD
     t2_cc(:,:,:,:)  = t2_cc(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
     TOUCH t1_cc t2_cc
 
-    call form_tau_nc (tau)
-
 !   Compute correlation energy
 
     call CCSD_Ec_nc(spin_fock_matrix_mo_ov,EcCCSD)
@@ -163,7 +152,6 @@ subroutine CCSD
   deallocate(                                                        &
       cFvv,cFoo,cFov,                                                &
       cWoooo,cWvvvv,cWovvo,                                          &
-      tau,                                                      &
       r1,r2)
 
 !------------------------------------------------------------------------

devel/cc/form_cW_nc.irp.f

@@ -1,13 +1,9 @@
-subroutine form_cW_nc(tau,cWoooo,cWovvo,cWvvvv)
+subroutine form_cW_nc(cWoooo,cWovvo,cWvvvv)
 
 ! Compute W terms in CCSD
 
   implicit none
 
-! Input variables
-
-  double precision,intent(in)   :: tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
-
 ! Local variables
 
   integer                       :: i,j,m,n
@@ -42,7 +38,7 @@ subroutine form_cW_nc(tau,cWoooo,cWovvo,cWvvvv)
     do e=1,spin_vir_num
       do j=1,spin_occ_num
         do i=1,spin_occ_num
-          x = 0.25d0*tau(i,j,e,f)
+          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)
@@ -119,7 +115,7 @@ subroutine form_cW_nc(tau,cWoooo,cWovvo,cWvvvv)
           x = 0.d0
           do n=1,spin_occ_num
             do m=1,spin_occ_num
-              x = x + tau(m,n,a,b)*OOVV(m,n,e,f)
+              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

devel/cc/form_r2_nc.irp.f

@@ -1,4 +1,4 @@
-subroutine form_r2_nc(tau,cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,r2)
+subroutine form_r2_nc(cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,r2)
 
 ! Form t2 residues in non-canonical CCSD
 
@@ -14,7 +14,6 @@ subroutine form_r2_nc(tau,cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,r2)
   double precision,intent(in)    :: cWvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num)
   double precision,intent(in)    :: cWovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num)
   
-  double precision,intent(in)    :: tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
   double precision               :: x
 
 ! Local variables
@@ -155,7 +154,7 @@ subroutine form_r2_nc(tau,cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,r2)
         do i=1,spin_occ_num
           do n=1,spin_occ_num
             do m=1,spin_occ_num
-              r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau(m,n,a,b)*cWoooo(m,n,i,j)
+              r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau_cc(m,n,a,b)*cWoooo(m,n,i,j)
             end do
           end do
         end do
@@ -171,7 +170,7 @@ subroutine form_r2_nc(tau,cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,r2)
           x = 0.5d0*cWvvvv(a,b,e,f) 
           do j=1,spin_occ_num
             do i=1,spin_occ_num
-              r2(i,j,a,b) = r2(i,j,a,b) + x*tau(i,j,e,f)
+              r2(i,j,a,b) = r2(i,j,a,b) + x*tau_cc(i,j,e,f)
             end do
           end do
         end do

devel/cc/form_tau.irp.f

@@ -1,33 +0,0 @@
-subroutine form_tau(t1,t2,tau)
-
-! Form tau in CCSD
-
-  implicit none
-
-! Input variables
-
-  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)
-
-! Local variables
-
-  integer                       :: i,j,k,l
-  integer                       :: a,b,c,d
-
-! Output variables
-
-  double precision,intent(out)  :: tau(spin_occ_num,spin_occ_num,spin_vir_num,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
-
-          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

@@ -1,28 +1,21 @@
-subroutine form_tau_nc(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
-
-! Local variables
-
-  integer                       :: i,j,k,l
-  integer                       :: a,b,c,d
-
-! Output variables
-
-  double precision,intent(out)  :: tau(spin_occ_num,spin_occ_num,spin_vir_num,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
 
-          tau(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)
+          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