! --- BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)] BEGIN_DOC ! ! Fock matrix alpha from three-electron terms ! ! WARNING :: non hermitian if bi-ortho MOS used ! END_DOC implicit none double precision :: ti, tf PROVIDE mo_l_coef mo_r_coef !print *, ' Providing fock_3e_uhf_mo_a ...' !call wall_time(ti) ! CLOSED-SHELL PART PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs if(elec_alpha_num .ne. elec_beta_num) then ! OPEN-SHELL PART PROVIDE fock_3e_uhf_mo_a_os fock_3e_uhf_mo_a += fock_3e_uhf_mo_a_os endif !call wall_time(tf) !print *, ' Wall time for fock_3e_uhf_mo_a =', tf - ti END_PROVIDER ! --- BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)] BEGIN_DOC ! ! Fock matrix beta from three-electron terms ! ! WARNING :: non hermitian if bi-ortho MOS used ! END_DOC implicit none double precision :: ti, tf PROVIDE mo_l_coef mo_r_coef !print *, ' Providing and fock_3e_uhf_mo_b ...' !call wall_time(ti) ! CLOSED-SHELL PART PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs if(elec_alpha_num .ne. elec_beta_num) then ! OPEN-SHELL PART PROVIDE fock_3e_uhf_mo_b_os fock_3e_uhf_mo_b += fock_3e_uhf_mo_b_os endif !call wall_time(tf) !print *, ' Wall time for fock_3e_uhf_mo_b =', tf - ti END_PROVIDER ! ---