mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
.. | ||
dress_types.f90 | ||
dressing_slave.irp.f | ||
dressing.irp.f | ||
energy.irp.f | ||
EZFIO.cfg | ||
mrcc_slave.irp.f | ||
mrcc_sto.irp.f | ||
mrcc_stoch_routines.irp.f | ||
mrcc_stoch.irp.f | ||
mrcc_zmq.irp.f | ||
mrcc.irp.f | ||
mrcepa0_general.irp.f | ||
mrcepa0.irp.f | ||
mrsc2.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
run_mrcc_slave.irp.f | ||
tree_dependency.png |
======= mrcepa0 ======= Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_ * `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_ * `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_ * `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_ * `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1082>`_ Undocumented `add_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L538>`_ Undocumented `blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1086>`_ Undocumented `cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1078>`_ Undocumented `child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1088>`_ Undocumented `comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L398>`_ Undocumented `comb_step <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L570>`_ Undocumented `comb_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L379>`_ Undocumented `cp_first_tooth <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L393>`_ Undocumented `cps <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L395>`_ Undocumented `cps_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L392>`_ Undocumented `delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1250>`_ Undocumented `delta_cas_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1251>`_ Undocumented `delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L946>`_ Undocumented `delta_ii_cancel <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L200>`_ Undocumented `delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L272>`_ Undocumented `delta_ii_mrcc_sto <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L78>`_ Undocumented `delta_ii_mrcc_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L904>`_ Undocumented `delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L499>`_ Undocumented `delta_ii_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L948>`_ Undocumented `delta_ii_s2_cancel <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L202>`_ Undocumented `delta_ii_s2_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L274>`_ Undocumented `delta_ii_s2_mrcc_sto <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L80>`_ Undocumented `delta_ii_s2_mrcc_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L906>`_ Undocumented `delta_ii_s2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L501>`_ Undocumented `delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L945>`_ Undocumented `delta_ij_cancel <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L199>`_ Undocumented `delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L271>`_ Undocumented `delta_ij_mrcc_sto <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L77>`_ Undocumented `delta_ij_mrcc_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L903>`_ Undocumented `delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L498>`_ Undocumented `delta_ij_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L947>`_ Undocumented `delta_ij_s2_cancel <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L201>`_ Undocumented `delta_ij_s2_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L273>`_ Undocumented `delta_ij_s2_mrcc_sto <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L79>`_ Undocumented `delta_ij_s2_mrcc_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L905>`_ Undocumented `delta_ij_s2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L500>`_ Undocumented `delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1356>`_ Undocumented `delta_mrcepa0_ii_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1358>`_ Undocumented `delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1355>`_ Undocumented `delta_mrcepa0_ij_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1357>`_ Undocumented `delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1473>`_ Undocumented `delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1472>`_ Undocumented `det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1083>`_ Undocumented `det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1080>`_ Undocumented `det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1079>`_ Undocumented `det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1081>`_ Undocumented `done_cp_at <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L394>`_ Undocumented `filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1601>`_ Undocumented `filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1657>`_ Undocumented `first_det_of_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L572>`_ Undocumented `first_det_of_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L571>`_ Undocumented `fractage <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L569>`_ Undocumented `fragment_count <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/run_mrcc_slave.irp.f#L2>`_ Number of fragments for the deterministic part `fragment_first <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L1>`_ Undocumented `gen_per_cp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L378>`_ Undocumented `get_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L521>`_ Undocumented `get_comb_val <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L492>`_ Undocumented `gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1318>`_ Undocumented `h_cache <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1587>`_ Undocumented `initialize_mrcc_e0_denominator <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/energy.irp.f#L1>`_ If true, initialize mrcc_E0_denominator `isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1286>`_ Undocumented `lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L108>`_ lambda type `linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1085>`_ Undocumented `mrcc_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L138>`_ Undocumented `mrcc_cweight <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L567>`_ Undocumented `mrcc_cweight_cache <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L568>`_ Undocumented `mrcc_e0_denominator <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/energy.irp.f#L9>`_ E0 in the denominator of the mrcc `mrcc_find <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L351>`_ Undocumented `mrcc_jobs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L397>`_ Undocumented `mrcc_norm <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L9>`_ Undocumented `mrcc_norm_acc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L8>`_ Undocumented `mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L332>`_ Undocumented `mrcc_part_dress_1c <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L614>`_ Undocumented `mrcc_previous_e <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L894>`_ energy difference between last two mrcc iterations `mrcc_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_slave.irp.f#L1>`_ Helper program to compute the mrcc in distributed mode. `mrcc_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L129>`_ Undocumented `mrcc_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_slave.irp.f#L68>`_ Undocumented `mrcc_stoch <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch.irp.f#L1>`_ Undocumented `mrcc_stoch_istate <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L7>`_ State considered `mrcc_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L11>`_ Undocumented `mrcc_teeth_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L10>`_ Undocumented `mrcc_weight <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L565>`_ Undocumented `mrcc_weight_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L566>`_ Undocumented `mrcc_workload <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/run_mrcc_slave.irp.f#L235>`_ Undocumented `mrcepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0.irp.f#L1>`_ Undocumented `mrsc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrsc2.irp.f#L1>`_ Undocumented `mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L405>`_ Collects results from the AO integral calculation `mrsc2_dressing_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L20>`_ Task for parallel MR-SC2 `mrsc2_dressing_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L11>`_ Task for parallel MR-SC2 `mrsc2_dressing_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L1>`_ Task for parallel MR-SC2 `mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_zmq.irp.f#L1>`_ Undocumented `n_cp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L391>`_ Undocumented `n_cps_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L380>`_ Undocumented `n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L74>`_ Maximum number of dressed CI iterations `n_mrcc_jobs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L396>`_ Undocumented `n_mrcc_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L4>`_ Undocumented `nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1084>`_ Undocumented `perturbative_triples <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_ Compute perturbative contribution of the Triples `print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L71>`_ Undocumented `provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_slave.irp.f#L15>`_ Undocumented `pull_mrcc_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/run_mrcc_slave.irp.f#L185>`_ Undocumented `pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L327>`_ Push integrals in the push socket `push_mrcc_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/run_mrcc_slave.irp.f#L140>`_ Undocumented `push_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L219>`_ Push integrals in the push socket `run <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L3>`_ Undocumented `run_mrcc_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/run_mrcc_slave.irp.f#L11>`_ Undocumented `run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L200>`_ Undocumented `run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L88>`_ Undocumented `run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_slave.irp.f#L19>`_ Undocumented `s2_cache <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1588>`_ Undocumented `searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1087>`_ Undocumented `set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1575>`_ Undocumented `thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L40>`_ Threshold on the convergence of the dressed CI energy `tooth_of_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L573>`_ Undocumented `zmq_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L15>`_ Undocumented