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Curly Fock
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@ -25,10 +25,6 @@ subroutine CCSD
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double precision :: EcCCT
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double precision :: get_two_e_integral,u_dot_v
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double precision,allocatable :: cFvv(:,:)
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double precision,allocatable :: cFoo(:,:)
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double precision,allocatable :: cFov(:,:)
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double precision,allocatable :: cWoooo(:,:,:,:)
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double precision,allocatable :: cWvvvv(:,:,:,:)
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double precision,allocatable :: cWovvo(:,:,:,:)
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@ -62,9 +58,11 @@ subroutine CCSD
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! Initialization
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allocate(cFvv(spin_vir_num,spin_vir_num),cFoo(spin_occ_num,spin_occ_num),cFov(spin_occ_num,spin_vir_num), &
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cWoooo(spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num),cWvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num),cWovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num), &
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r1(spin_occ_num,spin_vir_num),r2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num))
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allocate(cWoooo(spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num), &
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cWvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num), &
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cWovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num), &
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r1(spin_occ_num,spin_vir_num), &
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r2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num))
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Conv = 1d0
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nSCF = 0
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@ -90,20 +88,14 @@ subroutine CCSD
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nSCF = nSCF + 1
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call form_cf_nc ( &
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spin_fock_matrix_mo_oo, &
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spin_fock_matrix_mo_ov, &
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spin_fock_matrix_mo_vv, &
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cFoo,cFov,cFvv)
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call form_cw_nc (cWoooo,cWovvo,cWvvvv)
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! Compute residuals
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call form_r1_nc(spin_fock_matrix_mo_ov, &
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cFoo,cFov,cFvv,r1)
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c_spin_fock_matrix_mo_oo,c_spin_fock_matrix_mo_ov,c_spin_fock_matrix_mo_vv,r1)
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call form_r2_nc(cFoo,cFov,cFvv, &
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call form_r2_nc(c_spin_fock_matrix_mo_oo,c_spin_fock_matrix_mo_ov,c_spin_fock_matrix_mo_vv, &
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cWoooo,cWvvvv,cWovvo,r2)
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! Check convergence
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@ -150,7 +142,6 @@ subroutine CCSD
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! Deallocate memory
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deallocate( &
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cFvv,cFoo,cFov, &
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cWoooo,cWvvvv,cWovvo, &
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r1,r2)
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@ -1,48 +1,31 @@
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subroutine form_cF_nc(Foo,Fov,Fvv,cFoo,cFov,cFvv)
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! Compute F terms in CCSD
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BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo, (spin_occ_num,spin_occ_num) ]
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implicit none
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! Input variables
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double precision,intent(in) :: Foo(spin_occ_num,spin_occ_num)
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double precision,intent(in) :: Fov(spin_occ_num,spin_vir_num)
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double precision,intent(in) :: Fvv(spin_vir_num,spin_vir_num)
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! Local variables
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BEGIN_DOC
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! Curly F in Occupied-Occupied block
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END_DOC
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double precision,external :: Kronecker_Delta
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integer :: i,j,m,n
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integer :: a,b,e,f
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double precision,external :: Kronecker_Delta
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! Output variables
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double precision,intent(out) :: cFoo(spin_occ_num,spin_occ_num)
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double precision,intent(out) :: cFov(spin_occ_num,spin_vir_num)
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double precision,intent(out) :: cFvv(spin_vir_num,spin_vir_num)
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! Occupied-occupied block
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do m=1,spin_occ_num
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do i=1,spin_occ_num
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cFoo(m,i) = (1d0 - Kronecker_delta(m,i))*Foo(m,i)
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c_spin_fock_matrix_mo_oo(m,i) = (1d0 - Kronecker_delta(m,i))*spin_fock_matrix_mo_oo(m,i)
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do e=1,spin_vir_num
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cFoo(m,i) = cFoo(m,i) + 0.5d0*t1_cc(i,e)*Fov(m,e)
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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)
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end do
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do e=1,spin_vir_num
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do n=1,spin_occ_num
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cFoo(m,i) = cFoo(m,i) + t1_cc(n,e)*OOOV(m,n,i,e)
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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)
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end do
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end do
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do e=1,spin_vir_num
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do n=1,spin_occ_num
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do f=1,spin_vir_num
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cFoo(m,i) = cFoo(m,i) + 0.5d0*taus(i,n,e,f)*OOVV(m,n,e,f)
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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)
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end do
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end do
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end do
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@ -50,48 +33,69 @@ subroutine form_cF_nc(Foo,Fov,Fvv,cFoo,cFov,cFvv)
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end do
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end do
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! Occupied-virtual block
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END_PROVIDER
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cFov(:,:) = Fov(:,:)
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BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_ov, (spin_occ_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Curly F in Occupied-Virtual block
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END_DOC
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integer :: i,j,m,n
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integer :: a,b,e,f
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c_spin_fock_matrix_mo_ov(:,:) = spin_fock_matrix_mo_ov(:,:)
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do m=1,spin_occ_num
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do e=1,spin_vir_num
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do n=1,spin_occ_num
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do f=1,spin_vir_num
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cFov(m,e) = cFov(m,e) + t1_cc(n,f)*OOVV(m,n,e,f)
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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)
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end do
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end do
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end do
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end do
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! Virtual-virtual block
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_vv, (spin_vir_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Curly F in Occupied-Virtual block
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END_DOC
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double precision,external :: Kronecker_Delta
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integer :: i,j,m,n
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integer :: a,b,e,f
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do a=1,spin_vir_num
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do e=1,spin_vir_num
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cFvv(a,e) = (1d0 - Kronecker_delta(a,e))*Fvv(a,e)
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c_spin_fock_matrix_mo_vv(a,e) = (1d0 - Kronecker_delta(a,e))*spin_fock_matrix_mo_vv(a,e)
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do m=1,spin_occ_num
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cFvv(a,e) = cFvv(a,e) - 0.5d0*t1_cc(m,a)*Fov(m,e)
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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)
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end do
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do m=1,spin_occ_num
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do f=1,spin_vir_num
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cFvv(a,e) = cFvv(a,e) + t1_cc(m,f)*OVVV(m,a,f,e)
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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)
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end do
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end do
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do m=1,spin_occ_num
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do n=1,spin_occ_num
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do f=1,spin_vir_num
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cFvv(a,e) = cFvv(a,e) - 0.5d0*taus(m,n,a,f)*OOVV(m,n,e,f)
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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)
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end do
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end do
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end do
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end do
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end do
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END_PROVIDER
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end subroutine form_cF_nc
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