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133 lines
3.7 KiB
Fortran
133 lines
3.7 KiB
Fortran
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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BEGIN_DOC
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! Curly F in Occupied-Occupied 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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do i=1,spin_occ_num
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do m=1,spin_occ_num
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if (m /= i) then
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c_spin_fock_matrix_mo_oo(m,i) = spin_fock_matrix_mo_oo(m,i)
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else
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c_spin_fock_matrix_mo_oo(m,i) = 0.d0
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endif
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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 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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c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) +&
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OOOV(m,n,i,e) * t1_cc(n,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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call dgemm('N','T', &
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spin_occ_num, spin_occ_num, spin_vir_num, &
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0.5d0, spin_fock_matrix_mo_ov, spin_occ_num, &
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t1_cc, spin_occ_num, &
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1.d0, c_spin_fock_matrix_mo_oo, spin_occ_num)
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call dgemm('N','T', &
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spin_occ_num, spin_occ_num, spin_vir_num*spin_occ_num*spin_vir_num,&
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0.5d0, OOVV, spin_occ_num, &
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taus, spin_occ_num, &
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1.d0, c_spin_fock_matrix_mo_oo, spin_occ_num)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo_transp, (spin_occ_num,spin_occ_num) ]
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implicit none
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BEGIN_DOC
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! Transpose of c_spin_fock_matrix_mo_oo
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END_DOC
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integer :: i,j
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do i=1,spin_occ_num
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do j=1,spin_occ_num
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c_spin_fock_matrix_mo_oo_transp(j,i) = c_spin_fock_matrix_mo_oo(i,j)
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enddo
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enddo
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END_PROVIDER
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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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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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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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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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if (a /= e) then
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c_spin_fock_matrix_mo_vv(a,e) = spin_fock_matrix_mo_vv(a,e)
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else
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c_spin_fock_matrix_mo_vv(a,e) = 0.d0
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endif
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end do
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end do
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call dgemm('T','N', &
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spin_vir_num, spin_vir_num, spin_occ_num, &
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-0.5d0, t1_cc, size(t1_cc,1), &
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spin_fock_matrix_mo_ov, size(spin_fock_matrix_mo_ov,1), &
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1.d0, c_spin_fock_matrix_mo_vv, size(c_spin_fock_matrix_mo_vv,1))
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do e=1,spin_vir_num
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do a=1,spin_vir_num
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do f=1,spin_vir_num
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do m=1,spin_occ_num
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c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) + &
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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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end do
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end do
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call dgemm('T','N', &
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spin_vir_num, spin_vir_num, spin_occ_num*spin_occ_num*spin_vir_num,&
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-0.5d0, taus, spin_occ_num*spin_occ_num*spin_vir_num, &
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OOVV, spin_occ_num*spin_occ_num*spin_vir_num, &
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1.d0, c_spin_fock_matrix_mo_vv, spin_vir_num)
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END_PROVIDER
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