LCPQ
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quantum_package
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quantum_package/plugins/mrcepa0
History
Anthony Scemama 87109fb96b Fixed EZFIO 2019-02-05 21:59:26 +01:00
..
EZFIO.cfg Accelerated selection 2017-03-30 01:13:27 +02:00
NEEDED_CHILDREN_MODULES Revert "Bugs to fix (#50)" (#51) 2017-04-20 08:45:56 +02:00
README.rst Fixed EZFIO 2019-02-05 21:59:26 +01:00
dress_types.f90 Forgot file 2017-12-18 18:05:06 +01:00
dressing.irp.f Fixed travis 2018-01-05 18:15:34 +01:00
dressing_slave.irp.f Fixed MRCEPA 2017-12-18 18:40:49 +01:00
energy.irp.f MRCC merge with garniroy, broken 2017-12-04 12:04:46 +01:00
mrcc.irp.f Removed do_pt2_end for do_pt2 2017-06-26 19:12:44 +02:00
mrcc_slave.irp.f MRCC stoch (#56) 2017-12-04 10:49:37 +01:00
mrcc_sto.irp.f MRCC stoch (#56) 2017-12-04 10:49:37 +01:00
mrcc_stoch.irp.f MRCC stoch (#56) 2017-12-04 10:49:37 +01:00
mrcc_stoch_routines.irp.f Fixed mrcc stoch 2018-01-10 19:30:02 +01:00
mrcc_zmq.irp.f MRCC merge with garniroy, broken 2017-12-04 12:04:46 +01:00
mrcepa0.irp.f Removed do_pt2_end for do_pt2 2017-06-26 19:12:44 +02:00
mrcepa0_general.irp.f Merge branch 'master' into master 2017-12-06 16:16:44 +01:00
mrsc2.irp.f Removed do_pt2_end for do_pt2 2017-06-26 19:12:44 +02:00
run_mrcc_slave.irp.f Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
tree_dependency.png Update documetation... 2016-11-01 17:07:55 -05:00

README.rst 

=======
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