diff --git a/src/tc_scf/fock_three_bi_ortho.irp.f b/src/tc_scf/fock_three_bi_ortho.irp.f index 6960ebc2..279670b8 100644 --- a/src/tc_scf/fock_three_bi_ortho.irp.f +++ b/src/tc_scf/fock_three_bi_ortho.irp.f @@ -1,160 +1,178 @@ - -! --- - -BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh_bi_orth_old, (mo_num, mo_num)] - - BEGIN_DOC - ! Fock matrix for opposite spin contribution for bi ortho - END_DOC - - implicit none - integer :: j, m, i, a - double precision :: direct_int, exch_int - - fock_3_mat_a_op_sh_bi_orth_old = 0.d0 - - do i = 1, mo_num ! alpha single excitation - do a = 1, mo_num ! alpha single excitation - - ! --- - - do j = 1, elec_beta_num - do m = 1, elec_beta_num - call give_integrals_3_body_bi_ort(a, m, j, i, m, j, direct_int) - fock_3_mat_a_op_sh_bi_orth_old(a,i) += 1.d0 * direct_int - call give_integrals_3_body_bi_ort(a, m, j, j, m, i, exch_int) - fock_3_mat_a_op_sh_bi_orth_old(a,i) += -1.d0 * exch_int - enddo - enddo - - ! --- - - do j = 1, elec_beta_num ! beta - do m = j+1, elec_beta_num ! beta - call give_integrals_3_body_bi_ort(a, m, j, i, m, j, direct_int) - fock_3_mat_a_op_sh_bi_orth_old(a,i) += 1.d0 * direct_int - call give_integrals_3_body_bi_ort(a, m, j, i, j, m, exch_int) - fock_3_mat_a_op_sh_bi_orth_old(a,i) += -1.d0 * exch_int - enddo - enddo - - ! --- - +BEGIN_PROVIDER [ double precision, fock_a_abb_3e_bi_orth_old, (mo_num, mo_num)] + implicit none + BEGIN_DOC +! fock_a_abb_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,beta,beta contribution + END_DOC + fock_a_abb_3e_bi_orth_old = 0.d0 + integer :: i,a,j,k + double precision :: direct_int, exch_23_int + do i = 1, mo_num + do a = 1, mo_num + + do j = 1, elec_beta_num + do k = j+1, elec_beta_num + ! see contrib_3e_soo + call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j > + call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23 + fock_a_abb_3e_bi_orth_old(a,i) += direct_int - exch_23_int + enddo enddo - enddo - - fock_3_mat_a_op_sh_bi_orth_old = - fock_3_mat_a_op_sh_bi_orth_old + enddo + enddo + fock_a_abb_3e_bi_orth_old = - fock_a_abb_3e_bi_orth_old END_PROVIDER -! --- - -BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh_bi_orth, (mo_num, mo_num)] - - BEGIN_DOC - ! Fock matrix for opposite spin contribution for bi ortho - END_DOC - - implicit none - integer :: i, a - double precision :: integral1, integral2, integral3 - - fock_3_mat_a_op_sh_bi_orth = 0.d0 - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, a, integral1, integral2, integral3) & - !$OMP SHARED (mo_num, fock_3_mat_a_op_sh_bi_orth) - !$OMP DO SCHEDULE (dynamic) - do i = 1, mo_num ! alpha single excitation - do a = 1, mo_num ! alpha single excitation - - call direct_term_imj_bi_ortho(a, i, integral1) - call exch_term_jmi_bi_ortho (a, i, integral2) - call exch_term_ijm_bi_ortho (a, i, integral3) - - fock_3_mat_a_op_sh_bi_orth(a,i) += 1.5d0 * integral1 - integral2 - 0.5d0 * integral3 +BEGIN_PROVIDER [ double precision, fock_a_aba_3e_bi_orth_old, (mo_num, mo_num)] + implicit none + BEGIN_DOC +! fock_a_aba_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,beta contribution + END_DOC + fock_a_aba_3e_bi_orth_old = 0.d0 + integer :: i,a,j,k + double precision :: direct_int, exch_13_int + do i = 1, mo_num + do a = 1, mo_num + + do j = 1, elec_alpha_num ! a + do k = 1, elec_beta_num ! b + ! a b a a b a + call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j > + call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13 + fock_a_aba_3e_bi_orth_old(a,i) += direct_int - exch_13_int enddo + enddo + enddo - !$OMP END DO - !$OMP END PARALLEL - - fock_3_mat_a_op_sh_bi_orth = - fock_3_mat_a_op_sh_bi_orth - + enddo + fock_a_aba_3e_bi_orth_old = - fock_a_aba_3e_bi_orth_old END_PROVIDER -! --- - -BEGIN_PROVIDER [ double precision, fock_3_mat_a_sa_sh_bi_orth_old, (mo_num, mo_num)] - - BEGIN_DOC - ! Fock matrix for same spin contribution for bi ortho - END_DOC - - implicit none - integer :: j, m, i, a - double precision :: direct_int, cyclic_1, cyclic_2, non_cyclic_1, non_cyclic_2, non_cyclic_3 - - fock_3_mat_a_sa_sh_bi_orth_old = 0.d0 - - do i = 1, mo_num - do a = 1, mo_num - do j = 1, elec_beta_num - do m = j+1, elec_beta_num - - call give_integrals_3_body_bi_ort(a, m, j, i, m, j, direct_int) - call give_integrals_3_body_bi_ort(a, m, j, j, i, m, cyclic_1) - call give_integrals_3_body_bi_ort(a, m, j, m, j, i, cyclic_2) - fock_3_mat_a_sa_sh_bi_orth_old(a,i) += direct_int + cyclic_1 + cyclic_2 - - call give_integrals_3_body_bi_ort(a, m, j, j, m, i, non_cyclic_1) - call give_integrals_3_body_bi_ort(a, m, j, i, j, m, non_cyclic_2) - call give_integrals_3_body_bi_ort(a, m, j, m, i, j, non_cyclic_3) - fock_3_mat_a_sa_sh_bi_orth_old(a,i) += -1.d0 * (non_cyclic_1 + non_cyclic_2 + non_cyclic_3) - - enddo - enddo +BEGIN_PROVIDER [ double precision, fock_a_aaa_3e_bi_orth_old, (mo_num, mo_num)] + implicit none + BEGIN_DOC +! fock_a_aaa_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution + END_DOC + fock_a_aaa_3e_bi_orth_old = 0.d0 + integer :: i,a,j,k + double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int + do i = 1, mo_num + do a = 1, mo_num + + do j = 1, elec_alpha_num + do k = j+1, elec_alpha_num + ! positive terms :: cycle contrib + call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j > + call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k > + call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i > + fock_a_aaa_3e_bi_orth_old(a,i) += direct_int + c_3_int + c_minus_3_int + ! negative terms :: exchange contrib + call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 + call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23 + call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12 + fock_a_aaa_3e_bi_orth_old(a,i) += - exch_13_int - exch_23_int - exch_12_int enddo - enddo + enddo - fock_3_mat_a_sa_sh_bi_orth_old = -fock_3_mat_a_sa_sh_bi_orth_old + enddo + enddo + fock_a_aaa_3e_bi_orth_old = - fock_a_aaa_3e_bi_orth_old +END_PROVIDER + +BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_old, (mo_num, mo_num)] + implicit none + BEGIN_DOC + ! fock_a_tot_3e_bi_orth_old = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions + END_DOC + fock_a_tot_3e_bi_orth_old = fock_a_abb_3e_bi_orth_old + fock_a_aba_3e_bi_orth_old + fock_a_aaa_3e_bi_orth_old END_PROVIDER -! --- - -BEGIN_PROVIDER [ double precision, fock_3_mat_a_sa_sh_bi_orth, (mo_num, mo_num)] - - BEGIN_DOC - ! Fock matrix for same spin contribution for bi ortho - END_DOC - - implicit none - integer :: j, m, i, a - double precision :: integral1, integral2, integral3, integral4 - - fock_3_mat_a_sa_sh_bi_orth = 0.d0 - - !$OMP PARALLEL & - !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, a, integral1, integral2, integral3, integral4) & - !$OMP SHARED (mo_num, fock_3_mat_a_sa_sh_bi_orth) - !$OMP DO SCHEDULE (dynamic) - do i = 1, mo_num - do a = 1, mo_num - call direct_term_imj_bi_ortho(a, i, integral1) - call cyclic_term_jim_bi_ortho(a, i, integral2) - call exch_term_jmi_bi_ortho (a, i, integral3) - call exch_term_ijm_bi_ortho (a, i, integral4) - fock_3_mat_a_sa_sh_bi_orth(a,i) += 0.5d0 * (integral1 - integral4) + integral2 - integral3 +BEGIN_PROVIDER [ double precision, fock_b_baa_3e_bi_orth_old, (mo_num, mo_num)] + implicit none + BEGIN_DOC +! fock_b_baa_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,alpha contribution + END_DOC + fock_b_baa_3e_bi_orth_old = 0.d0 + integer :: i,a,j,k + double precision :: direct_int, exch_23_int + do i = 1, mo_num + do a = 1, mo_num + + do j = 1, elec_alpha_num + do k = j+1, elec_alpha_num + call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j > + call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23 + fock_b_baa_3e_bi_orth_old(a,i) += direct_int - exch_23_int enddo + enddo + enddo - !$OMP END DO - !$OMP END PARALLEL - - fock_3_mat_a_sa_sh_bi_orth = -fock_3_mat_a_sa_sh_bi_orth - + enddo + fock_b_baa_3e_bi_orth_old = - fock_b_baa_3e_bi_orth_old END_PROVIDER -! --- +BEGIN_PROVIDER [ double precision, fock_b_bab_3e_bi_orth_old, (mo_num, mo_num)] + implicit none + BEGIN_DOC +! fock_b_bab_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,beta contribution + END_DOC + fock_b_bab_3e_bi_orth_old = 0.d0 + integer :: i,a,j,k + double precision :: direct_int, exch_13_int + do i = 1, mo_num + do a = 1, mo_num + + do j = 1, elec_beta_num + do k = 1, elec_alpha_num + ! b a b b a b + call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j > + call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13 + fock_b_bab_3e_bi_orth_old(a,i) += direct_int - exch_13_int + enddo + enddo + enddo + enddo + fock_b_bab_3e_bi_orth_old = - fock_b_bab_3e_bi_orth_old +END_PROVIDER + +BEGIN_PROVIDER [ double precision, fock_b_bbb_3e_bi_orth_old, (mo_num, mo_num)] + implicit none + BEGIN_DOC +! fock_b_bbb_3e_bi_orth_old(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution + END_DOC + fock_b_bbb_3e_bi_orth_old = 0.d0 + integer :: i,a,j,k + double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int + do i = 1, mo_num + do a = 1, mo_num + + do j = 1, elec_beta_num + do k = j+1, elec_beta_num + ! positive terms :: cycle contrib + call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j > + call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k > + call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i > + fock_b_bbb_3e_bi_orth_old(a,i) += direct_int + c_3_int + c_minus_3_int + ! negative terms :: exchange contrib + call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 + call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23 + call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12 + fock_b_bbb_3e_bi_orth_old(a,i) += - exch_13_int - exch_23_int - exch_12_int + enddo + enddo + + enddo + enddo + fock_b_bbb_3e_bi_orth_old = - fock_b_bbb_3e_bi_orth_old +END_PROVIDER + +BEGIN_PROVIDER [ double precision, fock_b_tot_3e_bi_orth_old, (mo_num, mo_num)] + implicit none + BEGIN_DOC + ! fock_b_tot_3e_bi_orth_old = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions + END_DOC + fock_b_tot_3e_bi_orth_old = fock_b_bbb_3e_bi_orth_old + fock_b_bab_3e_bi_orth_old + fock_b_baa_3e_bi_orth_old + +END_PROVIDER diff --git a/src/tc_scf/fock_three_bi_ortho_new.irp.f b/src/tc_scf/fock_three_bi_ortho_new.irp.f deleted file mode 100644 index af2823d1..00000000 --- a/src/tc_scf/fock_three_bi_ortho_new.irp.f +++ /dev/null @@ -1,178 +0,0 @@ -BEGIN_PROVIDER [ double precision, fock_a_abb_3e_bi_orth, (mo_num, mo_num)] - implicit none - BEGIN_DOC -! fock_a_abb_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,beta,beta contribution - END_DOC - fock_a_abb_3e_bi_orth = 0.d0 - integer :: i,a,j,k - double precision :: direct_int, exch_23_int - do i = 1, mo_num - do a = 1, mo_num - - do j = 1, elec_beta_num - do k = j+1, elec_beta_num - ! see contrib_3e_soo - call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j > - call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23 - fock_a_abb_3e_bi_orth(a,i) += direct_int - exch_23_int - enddo - enddo - - enddo - enddo - fock_a_abb_3e_bi_orth = - fock_a_abb_3e_bi_orth -END_PROVIDER - -BEGIN_PROVIDER [ double precision, fock_a_aba_3e_bi_orth, (mo_num, mo_num)] - implicit none - BEGIN_DOC -! fock_a_aba_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,beta contribution - END_DOC - fock_a_aba_3e_bi_orth = 0.d0 - integer :: i,a,j,k - double precision :: direct_int, exch_13_int - do i = 1, mo_num - do a = 1, mo_num - - do j = 1, elec_alpha_num ! a - do k = 1, elec_beta_num ! b - ! a b a a b a - call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j > - call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13 - fock_a_aba_3e_bi_orth(a,i) += direct_int - exch_13_int - enddo - enddo - - enddo - enddo - fock_a_aba_3e_bi_orth = - fock_a_aba_3e_bi_orth -END_PROVIDER - -BEGIN_PROVIDER [ double precision, fock_a_aaa_3e_bi_orth, (mo_num, mo_num)] - implicit none - BEGIN_DOC -! fock_a_aaa_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution - END_DOC - fock_a_aaa_3e_bi_orth = 0.d0 - integer :: i,a,j,k - double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int - do i = 1, mo_num - do a = 1, mo_num - - do j = 1, elec_alpha_num - do k = j+1, elec_alpha_num - ! positive terms :: cycle contrib - call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j > - call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k > - call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i > - fock_a_aaa_3e_bi_orth(a,i) += direct_int + c_3_int + c_minus_3_int - ! negative terms :: exchange contrib - call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 - call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23 - call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12 - fock_a_aaa_3e_bi_orth(a,i) += - exch_13_int - exch_23_int - exch_12_int - enddo - enddo - - enddo - enddo - fock_a_aaa_3e_bi_orth = - fock_a_aaa_3e_bi_orth -END_PROVIDER - -BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)] - implicit none - BEGIN_DOC - ! fock_a_tot_3e_bi_orth = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions - END_DOC - fock_a_tot_3e_bi_orth = fock_a_abb_3e_bi_orth + fock_a_aba_3e_bi_orth + fock_a_aaa_3e_bi_orth - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, fock_b_baa_3e_bi_orth, (mo_num, mo_num)] - implicit none - BEGIN_DOC -! fock_b_baa_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,alpha contribution - END_DOC - fock_b_baa_3e_bi_orth = 0.d0 - integer :: i,a,j,k - double precision :: direct_int, exch_23_int - do i = 1, mo_num - do a = 1, mo_num - - do j = 1, elec_alpha_num - do k = j+1, elec_alpha_num - call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j > - call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23 - fock_b_baa_3e_bi_orth(a,i) += direct_int - exch_23_int - enddo - enddo - - enddo - enddo - fock_b_baa_3e_bi_orth = - fock_b_baa_3e_bi_orth -END_PROVIDER - -BEGIN_PROVIDER [ double precision, fock_b_bab_3e_bi_orth, (mo_num, mo_num)] - implicit none - BEGIN_DOC -! fock_b_bab_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,beta contribution - END_DOC - fock_b_bab_3e_bi_orth = 0.d0 - integer :: i,a,j,k - double precision :: direct_int, exch_13_int - do i = 1, mo_num - do a = 1, mo_num - - do j = 1, elec_beta_num - do k = 1, elec_alpha_num - ! b a b b a b - call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j > - call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13 - fock_b_bab_3e_bi_orth(a,i) += direct_int - exch_13_int - enddo - enddo - - enddo - enddo - fock_b_bab_3e_bi_orth = - fock_b_bab_3e_bi_orth -END_PROVIDER - -BEGIN_PROVIDER [ double precision, fock_b_bbb_3e_bi_orth, (mo_num, mo_num)] - implicit none - BEGIN_DOC -! fock_b_bbb_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution - END_DOC - fock_b_bbb_3e_bi_orth = 0.d0 - integer :: i,a,j,k - double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int - do i = 1, mo_num - do a = 1, mo_num - - do j = 1, elec_beta_num - do k = j+1, elec_beta_num - ! positive terms :: cycle contrib - call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j > - call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k > - call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i > - fock_b_bbb_3e_bi_orth(a,i) += direct_int + c_3_int + c_minus_3_int - ! negative terms :: exchange contrib - call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13 - call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23 - call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12 - fock_b_bbb_3e_bi_orth(a,i) += - exch_13_int - exch_23_int - exch_12_int - enddo - enddo - - enddo - enddo - fock_b_bbb_3e_bi_orth = - fock_b_bbb_3e_bi_orth -END_PROVIDER - -BEGIN_PROVIDER [ double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)] - implicit none - BEGIN_DOC - ! fock_b_tot_3e_bi_orth = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions - END_DOC - fock_b_tot_3e_bi_orth = fock_b_bbb_3e_bi_orth + fock_b_bab_3e_bi_orth + fock_b_baa_3e_bi_orth - -END_PROVIDER diff --git a/src/tc_scf/fock_three_bi_ortho_new_new.irp.f b/src/tc_scf/fock_three_bi_ortho_new_new.irp.f index a83d2e1f..b56fc1ff 100644 --- a/src/tc_scf/fock_three_bi_ortho_new_new.irp.f +++ b/src/tc_scf/fock_three_bi_ortho_new_new.irp.f @@ -1,28 +1,28 @@ -BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)] +BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)] implicit none integer :: i,a,j,k double precision :: contrib_sss, contrib_sos, contrib_soo,contrib - fock_a_tot_3e_bi_orth_new = 0.d0 + fock_a_tot_3e_bi_orth = 0.d0 do i = 1, mo_num do a = 1, mo_num - fock_a_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i) - fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp1_bi_ortho(a,i) - fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp2_bi_ortho(a,i) + fock_a_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i) + fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp1_bi_ortho(a,i) + fock_a_tot_3e_bi_orth(a,i) += fock_a_tmp2_bi_ortho(a,i) enddo enddo END_PROVIDER -BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)] +BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)] implicit none integer :: i,a,j,k double precision :: contrib_sss, contrib_sos, contrib_soo,contrib - fock_b_tot_3e_bi_orth_new = 0.d0 + fock_b_tot_3e_bi_orth = 0.d0 do i = 1, mo_num do a = 1, mo_num - fock_b_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i) - fock_b_tot_3e_bi_orth_new(a,i) += fock_b_tmp2_bi_ortho(a,i) - fock_b_tot_3e_bi_orth_new(a,i) += fock_b_tmp1_bi_ortho(a,i) + fock_b_tot_3e_bi_orth(a,i) += fock_cs_3e_bi_orth(a,i) + fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp2_bi_ortho(a,i) + fock_b_tot_3e_bi_orth(a,i) += fock_b_tmp1_bi_ortho(a,i) enddo enddo END_PROVIDER