diff --git a/plugins/dress_zmq/EZFIO.cfg b/plugins/dress_zmq/EZFIO.cfg new file mode 100644 index 00000000..53519ec7 --- /dev/null +++ b/plugins/dress_zmq/EZFIO.cfg @@ -0,0 +1,39 @@ +[lambda_type] +type: Positive_int +doc: lambda type +interface: ezfio,provider,ocaml +default: 0 + +[energy] +type: double precision +doc: Calculated energy +interface: ezfio + +[energy_pt2] +type: double precision +doc: Calculated energy with PT2 contribution +interface: ezfio + +[perturbative_triples] +type: logical +doc: Compute perturbative contribution of the Triples +interface: ezfio,provider,ocaml +default: false + +[energy] +type: double precision +doc: Calculated energy +interface: ezfio + +[thresh_dressed_ci] +type: Threshold +doc: Threshold on the convergence of the dressed CI energy +interface: ezfio,provider,ocaml +default: 1.e-5 + +[n_it_max_dressed_ci] +type: Strictly_positive_int +doc: Maximum number of dressed CI iterations +interface: ezfio,provider,ocaml +default: 10 + diff --git a/plugins/dress_zmq/NEEDED_CHILDREN_MODULES b/plugins/dress_zmq/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..ac2d3444 --- /dev/null +++ b/plugins/dress_zmq/NEEDED_CHILDREN_MODULES @@ -0,0 +1,2 @@ +Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ DavidsonDressed + diff --git a/plugins/dress_zmq/README.rst b/plugins/dress_zmq/README.rst new file mode 100644 index 00000000..c272405c --- /dev/null +++ b/plugins/dress_zmq/README.rst @@ -0,0 +1,12 @@ +========= +dress_zmq +========= + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. diff --git a/plugins/dress_zmq/alpha_factory.irp.f b/plugins/dress_zmq/alpha_factory.irp.f index 99ae53fa..e4fc48ee 100644 --- a/plugins/dress_zmq/alpha_factory.irp.f +++ b/plugins/dress_zmq/alpha_factory.irp.f @@ -350,7 +350,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index if(siz > size(abuf)) stop "buffer too small in alpha_factory" - abuf = 0 + !abuf = 0 call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, indexes_end, abuf, interesting) !indexes_end(:,:) -= 1 !do i=1,siz diff --git a/plugins/mrcc_sto/NEEDED_CHILDREN_MODULES b/plugins/mrcc_sto/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..5d17e71f --- /dev/null +++ b/plugins/mrcc_sto/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +dress_zmq diff --git a/plugins/mrcc_sto/README.rst b/plugins/mrcc_sto/README.rst new file mode 100644 index 00000000..da126dfd --- /dev/null +++ b/plugins/mrcc_sto/README.rst @@ -0,0 +1,12 @@ +======== +mrcc_sto +======== + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. diff --git a/plugins/mrcc_sto/mrcc_sto.irp.f b/plugins/mrcc_sto/mrcc_sto.irp.f index ea02d85f..3c28ee0f 100644 --- a/plugins/mrcc_sto/mrcc_sto.irp.f +++ b/plugins/mrcc_sto/mrcc_sto.irp.f @@ -69,6 +69,10 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, ip if(n_minilist == 1) return + + do i=1,n_minilist + if(idx_non_ref_from_sorted(minilist(i)) == 0) return + end do shdress = 0d0 old_ninc = ninc @@ -77,19 +81,10 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, ip PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat endif - do i_I=1,N_det_ref - call get_excitation_degree(alpha,psi_ref(1,1,i_I),degree1,N_int) - if(degree1 <= 2) return - end do - - - ll_sd = 0 do l_sd=1,n_minilist ok = .true. k_sd = minilist(l_sd) - !if(idx_non_ref_rev(k_sd) == 0) cycle - !do i_I=1,N_det_ref ! call get_excitation_degree(psi_det_sorted(1,1,k_sd),psi_ref(1,1,i_I),degree1,N_int) ! if(degree1 == 0) then @@ -97,7 +92,6 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, ip ! exit ! end if !end do - if(idx_non_ref_from_sorted(k_sd) == 0) ok = .false. !if(ok) then ! call get_excitation(psi_det_sorted(1,1,k_sd),alpha,exc,degree1,phase,N_int)