!!!!! FUNCTIONS THAT WORK BUT WHICH ARE USELESS AS THE ARRAYS CAN ALWAYS BE STORED !double precision function bielecCI_chol(i_a, j_a, k_a, i_mo) ! BEGIN_DOC ! ! function that computes (i_a j_a |k_a j_mo) with Cholesky decomposition ! ! ! ! where i_a, j_a, k_a are in [1:n_act_orb] !!! ONLY ON ACTIVE ! END_DOC ! implicit none ! integer, intent(in) :: i_a, j_a, k_a, i_mo ! integer :: ii_a, jj_a, kk_a ! double precision :: mo_two_e_integral ! ii_a = list_act(i_a) ! jj_a = list_act(j_a) ! kk_a = list_act(k_a) ! bielecCI_chol = mo_two_e_integral(ii_a,kk_a,jj_a,i_mo) !end !double precision function bielecCI_no_chol(i_ca, j_ca, k_ca, i_mo) ! BEGIN_DOC ! ! function that computes (i_ca j_ca |k_ca j_mo) with Cholesky decomposition on the NO basis for active orbitals ! ! ! ! where i_ca, j_ca, k_ca are in [1:n_core_inact_act_orb] ! END_DOC ! implicit none ! integer, intent(in) :: i_ca, j_ca, k_ca, i_mo ! integer :: ii_ca, jj_ca, kk_ca ! double precision :: bielec_no_basis_chol ! ii_ca = list_act(i_ca) ! jj_ca = list_act(j_ca) ! kk_ca = list_act(k_ca) ! bielecCI_no_chol = bielec_no_basis_chol(ii_ca, jj_ca, kk_ca, i_mo) ! !end