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 +