diff --git a/plugins/mrcc/README.rst b/plugins/mrcc/README.rst new file mode 100644 index 00000000..edefab0e --- /dev/null +++ b/plugins/mrcc/README.rst @@ -0,0 +1,220 @@ +==== +MRCC +==== + +Multi-Reference coupled cluser module: + + +A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism +Emmanuel Giner , Grégoire David , Anthony Scemama and Jean Paul Malrieu (2016), in: J. Chem. Phys., 144:6(064101) + +Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster +Yann Garniron , Emmanuel Giner , Jean Paul Malrieu and Anthony Scemama (2017), in: The Journal of Chemical Physics, 146:15(154107) + +Using this module requires to have a selected CAS-SD wave function. + + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Perturbation `_ +* `Selectors_full `_ +* `Generators_full `_ +* `Psiref_CAS `_ +* `MRCC_Utils `_ +* `ZMQ `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`active_sorb `_ + Undocumented + + +`blokmwen `_ + Undocumented + + +`cepa0_shortcut `_ + Undocumented + + +`child_num `_ + Undocumented + + +`delta_cas `_ + Undocumented + + +`delta_ii `_ + Undocumented + + +`delta_ii_mrcc `_ + Undocumented + + +`delta_ii_old `_ + Undocumented + + +`delta_ij `_ + Undocumented + + +`delta_ij_mrcc `_ + Undocumented + + +`delta_ij_old `_ + Undocumented + + +`delta_mrcepa0_ii `_ + Undocumented + + +`delta_mrcepa0_ij `_ + Undocumented + + +`delta_sub_ii `_ + Undocumented + + +`delta_sub_ij `_ + Undocumented + + +`det_cepa0 `_ + Undocumented + + +`det_cepa0_active `_ + Undocumented + + +`det_cepa0_idx `_ + Undocumented + + +`det_ref_active `_ + Undocumented + + +`filter_tq `_ + Undocumented + + +`filter_tq_micro `_ + Undocumented + + +`gethp `_ + Undocumented + + +`h_ `_ + Undocumented + + +`hp `_ + Undocumented + + +`isincassd `_ + Undocumented + + +`lambda_type `_ + lambda type + + +`linked `_ + Undocumented + + +`mrcc_part_dress `_ + Undocumented + + +`mrcepa0 `_ + Undocumented + + +`mrsc2 `_ + Undocumented + + +`mrsc2_dressing_collector `_ + Collects results from the AO integral calculation + + +`mrsc2_dressing_slave `_ + Task for parallel MR-SC2 + + +`mrsc2_dressing_slave_inproc `_ + Task for parallel MR-SC2 + + +`mrsc2_dressing_slave_tcp `_ + Task for parallel MR-SC2 + + +`mrsc2sub `_ + Undocumented + + +`n_it_max_dressed_ci `_ + Maximum number of dressed CI iterations + + +`nlink `_ + Undocumented + + +`print_cas_coefs `_ + Undocumented + + +`pull_mrsc2_results `_ + Push integrals in the push socket + + +`push_mrsc2_results `_ + Push integrals in the push socket + + +`run `_ + Undocumented + + +`run_pt2 `_ + Undocumented + + +`run_pt2_old `_ + Undocumented + + +`searchance `_ + Undocumented + + +`set_det_bit `_ + Undocumented + + +`thresh_dressed_ci `_ + Threshold on the convergence of the dressed CI energy + diff --git a/src/Davidson/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f index 942bcff9..0a1ee3e6 100644 --- a/src/Davidson/u0Hu0.irp.f +++ b/src/Davidson/u0Hu0.irp.f @@ -185,9 +185,9 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, ASSERT (kcol <= N_det_beta_unique) tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow) - tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) if (kcol /= kcol_prev) then + tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol) call get_all_spin_singles_$N_int( & psi_det_beta_unique, idx0, & tmp_det(1,2), N_det_beta_unique, & @@ -206,11 +206,11 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, l_a = psi_bilinear_matrix_columns_loc(lcol) ASSERT (l_a <= N_det) - do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a + do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol) lrow = psi_bilinear_matrix_rows(l_a) ASSERT (lrow <= N_det_alpha_unique) - buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) + buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot ASSERT (l_a <= N_det) idx(j) = l_a @@ -284,7 +284,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, lrow = psi_bilinear_matrix_rows(l_a) ASSERT (lrow <= N_det_alpha_unique) - buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) + buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow) ! Hot spot idx(i) = l_a l_a = l_a+1 enddo diff --git a/src/Determinants/zmq.irp.f b/src/Determinants/zmq.irp.f index 33350974..19d906cd 100644 --- a/src/Determinants/zmq.irp.f +++ b/src/Determinants/zmq.irp.f @@ -153,13 +153,13 @@ integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id) return endif - integer*8, external :: zmq_put_N_det_alpha_unique + integer, external :: zmq_put_N_det_alpha_unique if (zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then zmq_put_psi_bilinear = -1 return endif - integer*8, external :: zmq_put_N_det_beta_unique + integer, external :: zmq_put_N_det_beta_unique if (zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then zmq_put_psi_bilinear = -1 return @@ -242,13 +242,13 @@ integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id) endif - integer*8, external :: zmq_get_N_det_alpha_unique + integer, external :: zmq_get_N_det_alpha_unique if (zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then zmq_get_psi_bilinear = -1 return endif - integer*8, external :: zmq_get_N_det_beta_unique + integer, external :: zmq_get_N_det_beta_unique if (zmq_get_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then zmq_get_psi_bilinear = -1 return