diff --git a/src/tc_bi_ortho/slater_tc_opt.irp.f b/src/tc_bi_ortho/slater_tc_opt.irp.f index f7c9b7b3..9901a853 100644 --- a/src/tc_bi_ortho/slater_tc_opt.irp.f +++ b/src/tc_bi_ortho/slater_tc_opt.irp.f @@ -4,10 +4,11 @@ subroutine provide_all_three_ints_bi_ortho() BEGIN_DOC - ! routine that provides all necessary three-electron integrals + ! routine that provides all necessary three-electron integrals END_DOC implicit none + PROVIDE ao_two_e_integrals_in_map if(three_body_h_tc) then @@ -17,14 +18,14 @@ subroutine provide_all_three_ints_bi_ortho() endif if(three_e_4_idx_term) then - PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort + PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort endif if(pure_three_body_h_tc)then provide three_body_ints_bi_ort endif if(.not. double_normal_ord .and. three_e_5_idx_term) then - PROVIDE three_e_5_idx_direct_bi_ort + PROVIDE three_e_5_idx_direct_bi_ort elseif(double_normal_ord .and. (.not. three_e_5_idx_term)) then PROVIDE normal_two_body_bi_orth endif @@ -44,9 +45,9 @@ subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot) ! ! where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis !! - ! Returns the total matrix element + ! Returns the total matrix element !! WARNING !! - ! + ! ! Non hermitian !! ! END_DOC @@ -69,9 +70,9 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, ! ! where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis !! - ! Returns the detail of the matrix element in terms of single, two and three electron contribution. + ! Returns the detail of the matrix element in terms of single, two and three electron contribution. !! WARNING !! - ! + ! ! Non hermitian !! ! END_DOC @@ -82,7 +83,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, integer, intent(in) :: Nint integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) double precision, intent(out) :: hmono, htwoe, hthree, htot - integer :: degree + integer :: degree hmono = 0.d0 htwoe = 0.d0 @@ -94,7 +95,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, if(.not.pure_three_body_h_tc) then if(degree .gt. 2) return - + if(degree == 0) then call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot) else if (degree == 1) then @@ -103,7 +104,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) endif - else + else if(degree .gt. 3) return @@ -122,7 +123,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, if(degree==0) then htot += nuclear_repulsion endif - + end ! --- @@ -133,9 +134,9 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot) ! ! where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis !! - ! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS + ! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS !! WARNING !! - ! + ! ! Non hermitian !! ! END_DOC @@ -146,7 +147,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot) integer, intent(in) :: Nint integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) double precision, intent(out) :: htot - integer :: degree + integer :: degree htot = 0.d0 @@ -164,7 +165,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot) if(degree==0) then htot += nuclear_repulsion endif - + end ! --- diff --git a/src/tc_bi_ortho/tc_hmat.irp.f b/src/tc_bi_ortho/tc_hmat.irp.f index 5fb0a620..88652caa 100644 --- a/src/tc_bi_ortho/tc_hmat.irp.f +++ b/src/tc_bi_ortho/tc_hmat.irp.f @@ -15,7 +15,7 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)] integer :: i, j double precision :: htot - PROVIDE N_int + call provide_all_three_ints_bi_ortho i = 1 j = 1