! --- BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)] implicit none integer :: a, b, i, j double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia double precision :: ti, tf double precision, allocatable :: tmp(:,:) PROVIDE mo_l_coef mo_r_coef call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij) !print *, ' PROVIDING fock_3e_uhf_mo_cs ...' !call wall_time(ti) fock_3e_uhf_mo_cs = 0.d0 !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) & !$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs) allocate(tmp(mo_num,mo_num)) tmp = 0.d0 !$OMP DO do a = 1, mo_num do b = 1, mo_num do j = 1, elec_beta_num do i = 1, elec_beta_num call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij) call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija) call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai) call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji) call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj) call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia) tmp(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij & + I_bij_ija & + I_bij_jai & - 2.d0 * I_bij_aji & - 2.d0 * I_bij_iaj & - 2.d0 * I_bij_jia ) enddo enddo enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL do a = 1, mo_num do b = 1, mo_num fock_3e_uhf_mo_cs(b,a) += tmp(b,a) enddo enddo !$OMP END CRITICAL deallocate(tmp) !$OMP END PARALLEL !call wall_time(tf) !print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti END_PROVIDER ! --- BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)] BEGIN_DOC ! ! ALPHA part of the Fock matrix from three-electron terms ! ! WARNING :: non hermitian if bi-ortho MOS used ! END_DOC implicit none integer :: a, b, i, j, o double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia double precision :: ti, tf double precision, allocatable :: tmp(:,:) PROVIDE mo_l_coef mo_r_coef PROVIDE fock_3e_uhf_mo_cs !print *, ' Providing fock_3e_uhf_mo_a ...' !call wall_time(ti) o = elec_beta_num + 1 call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij) fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) & !$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_a) allocate(tmp(mo_num,mo_num)) tmp = 0.d0 !$OMP DO do a = 1, mo_num do b = 1, mo_num ! --- do j = o, elec_alpha_num do i = 1, elec_beta_num call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij) call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija) call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai) call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji) call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj) call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia) tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij & + I_bij_ija & + I_bij_jai & - I_bij_aji & - I_bij_iaj & - 2.d0 * I_bij_jia ) enddo enddo ! --- do j = 1, elec_beta_num do i = o, elec_alpha_num call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij) call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija) call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai) call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji) call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj) call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia) tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij & + I_bij_ija & + I_bij_jai & - I_bij_aji & - 2.d0 * I_bij_iaj & - I_bij_jia ) enddo enddo ! --- do j = o, elec_alpha_num do i = o, elec_alpha_num call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij) call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija) call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai) call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji) call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj) call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia) tmp(b,a) -= 0.5d0 * ( I_bij_aij & + I_bij_ija & + I_bij_jai & - I_bij_aji & - I_bij_iaj & - I_bij_jia ) enddo enddo ! --- enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL do a = 1, mo_num do b = 1, mo_num fock_3e_uhf_mo_a(b,a) += tmp(b,a) enddo enddo !$OMP END CRITICAL deallocate(tmp) !$OMP END PARALLEL !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 ! BETA part of the Fock matrix from three-electron terms ! ! WARNING :: non hermitian if bi-ortho MOS used END_DOC implicit none integer :: a, b, i, j, o double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia double precision :: ti, tf double precision, allocatable :: tmp(:,:) PROVIDE mo_l_coef mo_r_coef !print *, ' PROVIDING fock_3e_uhf_mo_b ...' !call wall_time(ti) o = elec_beta_num + 1 call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij) fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) & !$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_b) allocate(tmp(mo_num,mo_num)) tmp = 0.d0 !$OMP DO do a = 1, mo_num do b = 1, mo_num ! --- do j = o, elec_alpha_num do i = 1, elec_beta_num call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij) call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija) call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai) call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji) call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj) call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia) tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij & - I_bij_aji & - I_bij_iaj ) enddo enddo ! --- do j = 1, elec_beta_num do i = o, elec_alpha_num call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij) call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija) call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai) call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji) call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj) call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia) tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij & - I_bij_aji & - I_bij_jia ) enddo enddo ! --- do j = o, elec_alpha_num do i = o, elec_alpha_num call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij) call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija) call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai) call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji) call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj) call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia) tmp(b,a) -= 0.5d0 * ( I_bij_aij & - I_bij_aji ) enddo enddo ! --- enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL do a = 1, mo_num do b = 1, mo_num fock_3e_uhf_mo_b(b,a) += tmp(b,a) enddo enddo !$OMP END CRITICAL deallocate(tmp) !$OMP END PARALLEL !call wall_time(tf) !print *, ' total Wall time for fock_3e_uhf_mo_b =', tf - ti END_PROVIDER ! --- BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)] BEGIN_DOC ! ! Equations (B6) and (B7) ! ! g <--> gamma ! d <--> delta ! e <--> eta ! k <--> kappa ! END_DOC implicit none integer :: g, d, e, k, mu, nu double precision :: dm_ge_a, dm_ge_b, dm_ge double precision :: dm_dk_a, dm_dk_b, dm_dk double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu double precision :: ti, tf double precision, allocatable :: f_tmp(:,:) print *, ' PROVIDING fock_3e_uhf_ao_a ...' call wall_time(ti) fock_3e_uhf_ao_a = 0.d0 !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, & !$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) & !$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a) allocate(f_tmp(ao_num,ao_num)) f_tmp = 0.d0 !$OMP DO do g = 1, ao_num do e = 1, ao_num dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e) dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e) dm_ge = dm_ge_a + dm_ge_b do d = 1, ao_num do k = 1, ao_num dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k) dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k) dm_dk = dm_dk_a + dm_dk_b do mu = 1, ao_num do nu = 1, ao_num call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek) call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu) call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue) call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke) call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk) call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu) f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek & + dm_ge_a * dm_dk_a * i_mugd_eknu & + dm_ge_a * dm_dk_a * i_mugd_knue & - dm_ge_a * dm_dk * i_mugd_enuk & - dm_ge * dm_dk_a * i_mugd_kenu & - dm_ge_a * dm_dk_a * i_mugd_nuke & - dm_ge_b * dm_dk_b * i_mugd_nuke ) enddo enddo enddo enddo enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL do mu = 1, ao_num do nu = 1, ao_num fock_3e_uhf_ao_a(mu,nu) += f_tmp(mu,nu) enddo enddo !$OMP END CRITICAL deallocate(f_tmp) !$OMP END PARALLEL call wall_time(tf) print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti END_PROVIDER ! --- BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)] BEGIN_DOC ! ! Equations (B6) and (B7) ! ! g <--> gamma ! d <--> delta ! e <--> eta ! k <--> kappa ! END_DOC implicit none integer :: g, d, e, k, mu, nu double precision :: dm_ge_a, dm_ge_b, dm_ge double precision :: dm_dk_a, dm_dk_b, dm_dk double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu double precision :: ti, tf double precision, allocatable :: f_tmp(:,:) print *, ' PROVIDING fock_3e_uhf_ao_b ...' call wall_time(ti) fock_3e_uhf_ao_b = 0.d0 !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, & !$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) & !$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b) allocate(f_tmp(ao_num,ao_num)) f_tmp = 0.d0 !$OMP DO do g = 1, ao_num do e = 1, ao_num dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e) dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e) dm_ge = dm_ge_a + dm_ge_b do d = 1, ao_num do k = 1, ao_num dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k) dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k) dm_dk = dm_dk_a + dm_dk_b do mu = 1, ao_num do nu = 1, ao_num call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek) call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu) call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue) call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke) call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk) call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu) f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek & + dm_ge_b * dm_dk_b * i_mugd_eknu & + dm_ge_b * dm_dk_b * i_mugd_knue & - dm_ge_b * dm_dk * i_mugd_enuk & - dm_ge * dm_dk_b * i_mugd_kenu & - dm_ge_b * dm_dk_b * i_mugd_nuke & - dm_ge_a * dm_dk_a * i_mugd_nuke ) enddo enddo enddo enddo enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL do mu = 1, ao_num do nu = 1, ao_num fock_3e_uhf_ao_b(mu,nu) += f_tmp(mu,nu) enddo enddo !$OMP END CRITICAL deallocate(f_tmp) !$OMP END PARALLEL call wall_time(tf) print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti END_PROVIDER ! ---