BEGIN_PROVIDER [ double precision, eO, (1:spin_occ_num) ] &BEGIN_PROVIDER [ double precision, eV, (1:spin_vir_num) ] implicit none BEGIN_DOC ! Eigenvalues of the spin-orbitals END_DOC eO(:) = spin_fock_matrix_diag_mo(1:spin_occ_num) eV(:) = spin_fock_matrix_diag_mo(spin_occ_num+1:spin_mo_num) END_PROVIDER BEGIN_PROVIDER [ double precision, delta_OV, (spin_occ_num, spin_vir_num) ] implicit none BEGIN_DOC ! Energy denominator for CC END_DOC integer :: i, a do a=1,spin_vir_num do i=1,spin_occ_num delta_OV(i,a) = eO(i) - eV(a) ! delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3) enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, delta_OOVV, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ] implicit none BEGIN_DOC ! Energy denominator for CC END_DOC integer :: i,j,a,b do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b) enddo enddo enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, delta_OOOVVV, (spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num) ] implicit none BEGIN_DOC ! Energy denominator for CC END_DOC integer :: i,j,k,a,b,c 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 delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c) enddo enddo enddo enddo enddo enddo END_PROVIDER