162 lines
4.4 KiB
Fortran
162 lines
4.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, cWoooo, (spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num) ]
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implicit none
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BEGIN_DOC
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! Curly W in occ-occ-occ-occ 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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cWoooo(:,:,:,:) = OOOO(:,:,:,:)
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do j=1,spin_occ_num
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do e=1,spin_vir_num
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do i=1,spin_occ_num
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do n=1,spin_occ_num
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do m=1,spin_occ_num
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cWoooo(m,n,i,j) = cWoooo(m,n,i,j) + &
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t1_cc(j,e)*OOOV(m,n,i,e) - &
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t1_cc(i,e)*OOOV(m,n,j,e)
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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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call dgemm('N','T', &
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spin_occ_num*spin_occ_num, spin_occ_num*spin_occ_num, &
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spin_vir_num*spin_vir_num, &
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0.25d0, OOVV, spin_occ_num*spin_occ_num, &
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tau_cc, spin_occ_num*spin_occ_num, &
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1.d0, cWoooo, spin_occ_num*spin_occ_num)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cWovvo, (spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num) ]
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implicit none
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BEGIN_DOC
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! Curly W in occ-vir-vir-occ 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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double precision :: x
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cWovvo(:,:,:,:) = OVVO(:,:,:,:)
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call dgemm('N','T', &
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spin_occ_num*spin_vir_num*spin_vir_num, spin_occ_num, spin_vir_num, &
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1.d0, OVVV, spin_occ_num*spin_vir_num*spin_vir_num, &
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t1_cc, spin_occ_num, &
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1.d0, cWovvo, spin_occ_num*spin_vir_num*spin_vir_num)
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do j=1,spin_occ_num
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do e=1,spin_vir_num
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call dgemm('N','N', &
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spin_occ_num, spin_vir_num, spin_occ_num, &
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-1.d0, OOVO(1,1,e,j), spin_occ_num, &
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t1_cc, spin_occ_num, &
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1.d0, cWovvo(1,1,e,j), spin_occ_num)
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end do
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end do
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double precision, allocatable :: tmp(:,:,:)
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allocate ( tmp(spin_occ_num,spin_vir_num,spin_vir_num) )
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do j=1,spin_occ_num
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do f=1,spin_vir_num
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do b=1,spin_vir_num
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do n=1,spin_occ_num
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tmp(n,b,f) = - 0.5d0*t2_cc(j,n,f,b) - t1_cc(j,f)*t1_cc(n,b)
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enddo
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enddo
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enddo
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do f=1,spin_vir_num
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do e=1,spin_vir_num
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call dgemm('N','N', &
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spin_occ_num, spin_vir_num, spin_occ_num, &
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1.d0, OOVV(1,1,e,f), spin_occ_num, &
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tmp(1,1,f), spin_occ_num, &
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1.d0, cWovvo(1,1,e,j), spin_occ_num)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cWovvo_prime, (spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num) ]
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implicit none
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BEGIN_DOC
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! Curly W in occ-vir-vir-occ block
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END_DOC
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integer :: m,b,e,j
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do j=1,spin_occ_num
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do b=1,spin_vir_num
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do e=1,spin_vir_num
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do m=1,spin_occ_num
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cWovvo_prime(m,e,b,j) = cWovvo(m,b,e,j)
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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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BEGIN_PROVIDER [ double precision, cWvvvv, (spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Curly W in vir-vir-vir-vir 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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double precision :: x
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double precision, allocatable :: mat_A(:,:), mat_C(:,:)
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! OMP PRIVATE(mat_A,mat_C,a,b,m,e,f) &
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! OMP SHARED(spin_vir_num, spin_occ_num, t1_cc, cWvvvv, OVVV, VVVV)
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allocate (mat_A(spin_vir_num, spin_occ_num), mat_C(spin_vir_num,spin_vir_num))
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! OMP DO
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do f=1,spin_vir_num
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do e=1,spin_vir_num
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do m=1,spin_occ_num
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do a=1,spin_vir_num
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mat_A(a,m) = OVVV(m,a,f,e)
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enddo
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enddo
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call dgemm('N','N', &
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spin_vir_num, spin_vir_num, spin_occ_num, &
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1.d0, mat_A, size(mat_A,1), &
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t1_cc, size(t1_cc,1), &
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0.d0, mat_C, size(mat_C,1) )
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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cWvvvv(a,b,e,f) = VVVV(a,b,e,f) - mat_C(a,b) + mat_C(b,a)
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enddo
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enddo
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end do
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end do
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! OMP END DO
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deallocate (mat_A, mat_C)
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! OMP END PARALLEL
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call dgemm('T','N', &
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spin_vir_num*spin_vir_num, spin_vir_num*spin_vir_num, &
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spin_occ_num*spin_occ_num, &
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0.25d0, tau_cc, spin_occ_num*spin_occ_num, &
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OOVV, spin_occ_num*spin_occ_num, &
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1.d0, cWvvvv, spin_vir_num*spin_vir_num)
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END_PROVIDER
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