diff --git a/plugins/local/bi_ort_ints/total_twoe_pot.irp.f b/plugins/local/bi_ort_ints/total_twoe_pot.irp.f index 5e6a24e9..42a7ba62 100644 --- a/plugins/local/bi_ort_ints/total_twoe_pot.irp.f +++ b/plugins/local/bi_ort_ints/total_twoe_pot.irp.f @@ -176,6 +176,28 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num, END_PROVIDER +BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num, mo_num, mo_num)] + implicit none + BEGIN_DOC + ! + ! mo_bi_ortho_tc_two_e_transp(i,j,k,l) = = transpose of mo_bi_ortho_tc_two_e + ! + ! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN + ! + END_DOC + + integer :: i,j,k,l + do i = 1, mo_num + do j = 1, mo_num + do k = 1, mo_num + do l = 1, mo_num + mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e_transp(k,l,i,j) + enddo + enddo + enddo + enddo + +END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)] diff --git a/plugins/local/mo_localization/README.md b/plugins/local/mo_localization/README.md index c28a5ee1..512e36af 100644 --- a/plugins/local/mo_localization/README.md +++ b/plugins/local/mo_localization/README.md @@ -3,7 +3,7 @@ To localize the MOs: ``` qp run localization ``` -By default, the different otbital classes are automatically set by splitting +By default, the different orbital classes are automatically set by splitting the orbitales in the following classes: - Core -> Core - Active, doubly occupied -> Inactive diff --git a/plugins/local/tc_bi_ortho/normal_ordered.irp.f b/plugins/local/normal_order_old/normal_ordered.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/normal_ordered.irp.f rename to plugins/local/normal_order_old/normal_ordered.irp.f diff --git a/plugins/local/tc_bi_ortho/normal_ordered_contractions.irp.f b/plugins/local/normal_order_old/normal_ordered_contractions.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/normal_ordered_contractions.irp.f rename to plugins/local/normal_order_old/normal_ordered_contractions.irp.f diff --git a/plugins/local/tc_bi_ortho/normal_ordered_old.irp.f b/plugins/local/normal_order_old/normal_ordered_old.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/normal_ordered_old.irp.f rename to plugins/local/normal_order_old/normal_ordered_old.irp.f diff --git a/plugins/local/tc_bi_ortho/normal_ordered_v0.irp.f b/plugins/local/normal_order_old/normal_ordered_v0.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/normal_ordered_v0.irp.f rename to plugins/local/normal_order_old/normal_ordered_v0.irp.f diff --git a/plugins/local/tc_bi_ortho/h_biortho.irp.f b/plugins/local/slater_tc/h_biortho.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/h_biortho.irp.f rename to plugins/local/slater_tc/h_biortho.irp.f diff --git a/plugins/local/tc_bi_ortho/h_mat_triple.irp.f b/plugins/local/slater_tc/h_mat_triple.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/h_mat_triple.irp.f rename to plugins/local/slater_tc/h_mat_triple.irp.f diff --git a/plugins/local/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f b/plugins/local/slater_tc/h_tc_bi_ortho_psi.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/h_tc_bi_ortho_psi.irp.f rename to plugins/local/slater_tc/h_tc_bi_ortho_psi.irp.f diff --git a/plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f b/plugins/local/slater_tc/h_tc_s2_u0.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f rename to plugins/local/slater_tc/h_tc_s2_u0.irp.f diff --git a/plugins/local/tc_bi_ortho/slater_tc_3e_slow.irp.f b/plugins/local/slater_tc/slater_tc_3e_slow.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/slater_tc_3e_slow.irp.f rename to plugins/local/slater_tc/slater_tc_3e_slow.irp.f diff --git a/plugins/local/tc_bi_ortho/slater_tc_opt.irp.f b/plugins/local/slater_tc/slater_tc_opt.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/slater_tc_opt.irp.f rename to plugins/local/slater_tc/slater_tc_opt.irp.f diff --git a/plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f b/plugins/local/slater_tc/slater_tc_opt_diag.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/slater_tc_opt_diag.irp.f rename to plugins/local/slater_tc/slater_tc_opt_diag.irp.f diff --git a/plugins/local/tc_bi_ortho/slater_tc_opt_double.irp.f b/plugins/local/slater_tc/slater_tc_opt_double.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/slater_tc_opt_double.irp.f rename to plugins/local/slater_tc/slater_tc_opt_double.irp.f diff --git a/plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f b/plugins/local/slater_tc/slater_tc_opt_single.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/slater_tc_opt_single.irp.f rename to plugins/local/slater_tc/slater_tc_opt_single.irp.f diff --git a/plugins/local/tc_bi_ortho/slater_tc_slow.irp.f b/plugins/local/slater_tc/slater_tc_slow.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/slater_tc_slow.irp.f rename to plugins/local/slater_tc/slater_tc_slow.irp.f diff --git a/plugins/local/tc_bi_ortho/tc_hmat.irp.f b/plugins/local/slater_tc/tc_hmat.irp.f similarity index 100% rename from plugins/local/tc_bi_ortho/tc_hmat.irp.f rename to plugins/local/slater_tc/tc_hmat.irp.f diff --git a/plugins/local/tc_bi_ortho/NEED b/plugins/local/tc_bi_ortho/NEED index 9a0c20ef..01841e02 100644 --- a/plugins/local/tc_bi_ortho/NEED +++ b/plugins/local/tc_bi_ortho/NEED @@ -1,6 +1,2 @@ -bi_ort_ints -bi_ortho_mos -tc_keywords -non_hermit_dav -dav_general_mat tc_scf +slater_tc