Fixed EZFIO

configure

@@ -1,4 +1,4 @@
-#!/usr/bin/env python
+#!/usr/bin/env python2
 # -*- coding: utf-8 -*-
 """configure
 
@@ -133,7 +133,7 @@ emsl = Info(
     default_path=join(QP_ROOT_INSTALL, "emsl"))
 
 ezfio = Info(
-    url=path_gitlab("scemama","EZFIO","master"),
+    url='https://gitlab.com/scemama/EZFIO/-/archive/v1.3.5/EZFIO-v1.3.5.tar.gz',
     description=' EZFIO',
     default_path=join(QP_ROOT_INSTALL, "EZFIO"))
 

plugins/All_singles/README.rst

@@ -48,6 +48,81 @@ h_apply_just_1h_1p_monoexc
   Assume N_int is already provided.
 
 
+h_apply_just_1h_1p_singles
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_just_1h_1p_singles_diexc
+  Undocumented
+
+
+h_apply_just_1h_1p_singles_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_1h_1p_singles_diexcp
+  Undocumented
+
+
+h_apply_just_1h_1p_singles_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_1p
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_just_1p_diexc
+  Undocumented
+
+
+h_apply_just_1p_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_1p_diexcp
+  Undocumented
+
+
+h_apply_just_1p_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_2p
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_just_2p_diexc
+  Undocumented
+
+
+h_apply_just_2p_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_2p_diexcp
+  Undocumented
+
+
+h_apply_just_2p_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
 h_apply_just_mono
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.

plugins/CAS_SD_ZMQ/README.rst

@@ -8,7 +8,342 @@ Needed Modules
 ==============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
+* `Selectors_CASSD <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_CASSD>`_
+* `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.
+
+
+`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L739>`_
+  Get a task from the task server
+
+
+`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection_buffer.irp.f#L31>`_
+  Undocumented
+
+
+`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L15>`_
+  Undocumented
+
+
+`cassd_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f#L1>`_
+  Undocumented
+
+
+`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L646>`_
+  Connect to the task server and obtain the worker ID
+
+
+`create_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection_buffer.irp.f#L2>`_
+  Undocumented
+
+
+`delete_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection_buffer.irp.f#L18>`_
+  Undocumented
+
+
+`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L694>`_
+  Disconnect from the task server
+
+
+`do_ddci <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/ezfio_interface.irp.f#L6>`_
+  If true, remove purely inactive double excitations
+
+
+`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L597>`_
+  End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L434>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L454>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L480>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L414>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L1007>`_
+  Terminate the socket from the application to qp_run
+
+
+`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f#L1>`_
+  Undocumented
+
+
+`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L611>`_
+  Undocumented
+
+
+`fill_buffer_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L157>`_
+  Undocumented
+
+
+`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L1044>`_
+  Undocumented
+
+
+`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L875>`_
+  Undocumented
+
+
+`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L757>`_
+  Undocumented
+
+
+`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L377>`_
+  Undocumented
+
+
+`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L315>`_
+  Undocumented
+
+
+`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L256>`_
+  Undocumented
+
+
+`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L26>`_
+  Undocumented
+
+
+`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L77>`_
+  Undocumented
+
+
+`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L871>`_
+  Get a task from the task server
+
+
+`get_tasks_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L933>`_
+  Get multiple tasks from the task server
+
+
+`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L516>`_
+  Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L169>`_
+  Socket on which the collector and the main communicate
+
+
+`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L229>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L310>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L373>`_
+  Socket to read the state published by the Task server
+
+
+`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L131>`_
+  Socket on which the qp_run process replies
+
+
+`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L1104>`_
+  Undocumented
+
+
+`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L1120>`_
+  Undocumented
+
+
+`prog_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection_cassd_slave.irp.f#L1>`_
+  Helper program to compute the PT2 in distributed mode.
+
+
+`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection_cassd_slave.irp.f#L15>`_
+  Undocumented
+
+
+`psi_phasemask <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L4>`_
+  Undocumented
+
+
+`pt2_e0_denominator <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/energy.irp.f#L1>`_
+  E0 in the denominator of the PT2
+
+
+`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f#L139>`_
+  Undocumented
+
+
+`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f#L100>`_
+  Undocumented
+
+
+`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L16>`_
+  Address of the qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L68>`_
+  Socket which pulls the results (2)
+
+
+`run_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f#L2>`_
+  Undocumented
+
+
+`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection_cassd_slave.irp.f#L20>`_
+  Undocumented
+
+
+`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L48>`_
+  Undocumented
+
+
+`select_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L457>`_
+  Undocumented
+
+
+`select_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L100>`_
+  Select determinants connected to i_det by H
+
+
+`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L1291>`_
+  Undocumented
+
+
+`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L1284>`_
+  Undocumented
+
+
+`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection_buffer.irp.f#L51>`_
+  Undocumented
+
+
+`splash_p <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L205>`_
+  Undocumented
+
+
+`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L683>`_
+  Undocumented
+
+
+`spot_hasbeen <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L403>`_
+  Undocumented
+
+
+`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L1146>`_
+  Undocumented
+
+
+`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L85>`_
+  Address of the master qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L799>`_
+  Get a task from the task server
+
+
+`tasks_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L830>`_
+  Get a task from the task server
+
+
+`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L1111>`_
+  Undocumented
+
+
+`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L1135>`_
+  Wait for the ZMQ state to be ready
+
+
+`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L1163>`_
+  Wait for the ZMQ state to be ready
+
+
+`zmq_abort <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L771>`_
+  Aborts a running parallel computation
+
+
+`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L4>`_
+  Context for the ZeroMQ library
+
+
+`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L1030>`_
+  When a task is done, it has to be removed from the list of tasks on the qp_run
+  queue. This guarantees that the results have been received in the pull.
+
+
+`zmq_delete_tasks <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L1067>`_
+  When a task is done, it has to be removed from the list of tasks on the qp_run
+  queue. This guarantees that the results have been received in the pull.
+
+
+`zmq_get_dvector <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/put_get.irp.f#L39>`_
+  Get psi_coef from the qp_run scheduler
+
+
+`zmq_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L5>`_
+  Context for the ZeroMQ library
+
+
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L118>`_
+  Return the value of the ZMQ port from the corresponding integer
+
+
+`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L17>`_
+  Address of the qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`zmq_put_dvector <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/put_get.irp.f#L1>`_
+  Put the X vector on the qp_run scheduler
+
+
+`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/selection.irp.f#L1190>`_
+  Undocumented
+
+
+`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L568>`_
+  Set the job to Running in QP-run
+
+
+`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L46>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L48>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L45>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L49>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L47>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L50>`_
+  Socket which pulls the results (2)
+
+
+`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD_ZMQ/utils.irp.f#L508>`_
+  Threads executing work through the ZeroMQ interface
+

plugins/Full_CI/README.rst

@@ -24,7 +24,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci_no_skip.irp.f#L1>`_
+`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci.irp.f#L1>`_
   Undocumented
 
 
@@ -103,40 +103,11 @@ h_apply_fci_no_selection_monoexc
   Assume N_int is already provided.
 
 
-h_apply_fci_no_skip
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-h_apply_fci_no_skip_diexc
-  Undocumented
-
-
-h_apply_fci_no_skip_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_fci_no_skip_diexcp
-  Undocumented
-
-
-h_apply_fci_no_skip_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
 h_apply_fci_pt2
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-h_apply_fci_pt2_collector
-  Collects results from the selection in an array of generators
-
-
 h_apply_fci_pt2_diexc
   Undocumented
 
@@ -157,19 +128,6 @@ h_apply_fci_pt2_monoexc
   Assume N_int is already provided.
 
 
-h_apply_fci_pt2_slave
-  Calls H_apply on the HF determinant and selects all connected single and double
-  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
-
-
-h_apply_fci_pt2_slave_inproc
-  Computes a buffer using threads
-
-
-h_apply_fci_pt2_slave_tcp
-  Computes a buffer over the network
-
-
 `var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
   Undocumented
 

plugins/Full_CI_ZMQ/README.rst

@@ -10,6 +10,8 @@ Needed Modules
 * `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>`_
 * `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
+* `FourIdx <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx>`_
+* `MPI <http://github.com/LCPQ/quantum_package/tree/master/src/MPI>`_
 
 Documentation
 =============
@@ -17,43 +19,35 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`add_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L410>`_
+`add_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L471>`_
   Undocumented
 
 
-`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L704>`_
+`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L739>`_
   Get a task from the task server
 
 
-`add_task_to_taskserver_recv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L761>`_
+`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L33>`_
-  Get a task from the task server
-
-
-`add_task_to_taskserver_send <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L736>`_
-  Get a task from the task server
-
-
-`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L31>`_
   Undocumented
 
 
-`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L35>`_
+`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L13>`_
   Undocumented
 
 
-`bitstring_to_list_in_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1150>`_
+`bitstring_to_list_in_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1174>`_
   Gives the inidices(+1) of the bits set to 1 in the bit string
 
 
-`comb_step <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L438>`_
+`comb_step <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L508>`_
   Undocumented
 
 
-`comb_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L322>`_
+`comb_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L383>`_
   Undocumented
 
 
-`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L621>`_
+`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L646>`_
   Connect to the task server and obtain the worker ID
 
 
@@ -61,39 +55,43 @@ Documentation
   Undocumented
 
 
-`delete_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L18>`_
+`delete_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L20>`_
   Undocumented
 
 
-`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L664>`_
+`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L694>`_
   Disconnect from the task server
 
 
-`do_carlo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L112>`_
+`do_carlo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L156>`_
   Undocumented
 
 
-`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L583>`_
+`dump_fci_iterations_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/dump_fci_iterations_value.irp.f#L1>`_
+  Undocumented
+
+
+`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L597>`_
   End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
 
 
-`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L424>`_
+`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L434>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L444>`_
+`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L454>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L470>`_
+`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L480>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L404>`_
+`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L414>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L890>`_
+`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1007>`_
   Terminate the socket from the application to qp_run
 
 
@@ -101,15 +99,15 @@ Documentation
   Undocumented
 
 
-`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L558>`_
+`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L582>`_
   Undocumented
 
 
-`first_det_of_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L440>`_
+`first_det_of_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L510>`_
   Undocumented
 
 
-`first_det_of_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L439>`_
+`first_det_of_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L509>`_
   Undocumented
 
 
@@ -121,95 +119,95 @@ Documentation
   Undocumented
 
 
-`get_carlo_workbatch <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L362>`_
+`get_carlo_workbatch <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L423>`_
   Undocumented
 
 
-`get_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L392>`_
+`get_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L453>`_
   Undocumented
 
 
-`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1004>`_
+`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1028>`_
   Undocumented
 
 
-`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L832>`_
+`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L856>`_
   Undocumented
 
 
-`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L714>`_
+`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L738>`_
   Undocumented
 
 
-`get_first_tooth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L329>`_
+`get_first_tooth <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L390>`_
   Undocumented
 
 
-`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L251>`_
+`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L229>`_
   Undocumented
 
 
-`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L185>`_
+`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L163>`_
   Undocumented
 
 
-`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L126>`_
+`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L104>`_
   Undocumented
 
 
-`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L46>`_
+`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L24>`_
   Undocumented
 
 
-`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L104>`_
+`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L82>`_
   Undocumented
 
 
-`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L836>`_
+`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L871>`_
   Get a task from the task server
 
 
+`get_tasks_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L933>`_
+  Get multiple tasks from the task server
+
+
 `initialize_pt2_e0_denominator <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/energy.irp.f#L1>`_
   If true, initialize pt2_E0_denominator
 
 
-`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L12>`_
+`merge_selection_buffers <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L52>`_
-  Undocumented
-
-
-`merge_selection_buffers <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L50>`_
   Merges the selection buffers b1 and b2 into b2
 
 
-`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L506>`_
+`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L516>`_
   Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
 
 
-`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L161>`_
+`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L169>`_
   Socket on which the collector and the main communicate
 
 
-`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L221>`_
+`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L229>`_
   Socket on which the results are sent. If thread is 1, use inproc
 
 
-`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L300>`_
+`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L310>`_
   Socket on which the results are sent. If thread is 1, use inproc
 
 
-`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L363>`_
+`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L373>`_
   Socket to read the state published by the Task server
 
 
-`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L123>`_
+`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L131>`_
   Socket on which the qp_run process replies
 
 
-`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1064>`_
+`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1088>`_
   Undocumented
 
 
-`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1080>`_
+`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1104>`_
   Undocumented
 
 
@@ -217,15 +215,15 @@ Documentation
   Undocumented
 
 
-`pt2_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L147>`_
+`pt2_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L191>`_
   Undocumented
 
 
-`pt2_cweight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L436>`_
+`pt2_cweight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L506>`_
   Undocumented
 
 
-`pt2_cweight_cache <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L437>`_
+`pt2_cweight_cache <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L507>`_
   Undocumented
 
 
@@ -233,7 +231,7 @@ Documentation
   E0 in the denominator of the PT2
 
 
-`pt2_find <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L295>`_
+`pt2_find <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L356>`_
   Undocumented
 
 
@@ -241,11 +239,11 @@ Documentation
   Helper program to compute the PT2 in distributed mode.
 
 
-`pt2_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L140>`_
+`pt2_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L184>`_
   Undocumented
 
 
-`pt2_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_slave.irp.f#L68>`_
+`pt2_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_slave.irp.f#L72>`_
   Undocumented
 
 
@@ -253,31 +251,35 @@ Documentation
   Undocumented
 
 
-`pt2_weight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L435>`_
+`pt2_stoch_istate <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L496>`_
+  State for stochatsic PT2
+
+
+`pt2_weight <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L505>`_
   Undocumented
 
 
-`pt2_weight_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L502>`_
+`pt2_weight_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L572>`_
   Inverse of pt2_weight array
 
 
-`pt2_workload <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L159>`_
+`pt2_workload <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L194>`_
   Undocumented
 
 
-`pull_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L125>`_
+`pull_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L139>`_
   Undocumented
 
 
-`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L142>`_
+`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L168>`_
   Undocumented
 
 
-`push_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L88>`_
+`push_pt2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L86>`_
   Undocumented
 
 
-`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L88>`_
+`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L109>`_
   Undocumented
 
 
@@ -286,10 +288,14 @@ Documentation
   Example : tcp://130.120.229.139:12345
 
 
-`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L64>`_
+`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L68>`_
   Socket which pulls the results (2)
 
 
+`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch.irp.f#L9>`_
+  Undocumented
+
+
 `run_pt2_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L2>`_
   Undocumented
 
@@ -302,15 +308,15 @@ Documentation
   Undocumented
 
 
-`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L72>`_
+`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L50>`_
   Undocumented
 
 
-`select_singles_and_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L280>`_
+`select_singles_and_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L258>`_
   WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
 
 
-`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L78>`_
+`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L110>`_
   Undocumented
 
 
@@ -318,48 +324,52 @@ Documentation
   Helper program to compute the PT2 in distributed mode.
 
 
-`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L71>`_
+`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L103>`_
   Undocumented
 
 
-`size_tbc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L354>`_
+`size_tbc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f#L415>`_
   Size of the tbc array
 
 
-`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L107>`_
+`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L113>`_
   Undocumented
 
 
-`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L623>`_
+`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L647>`_
   Undocumented
 
 
-`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1106>`_
+`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L1130>`_
   Undocumented
 
 
-`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L81>`_
+`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L85>`_
   Address of the master qp_run socket
   Example : tcp://130.120.229.139:12345
 
 
-`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L807>`_
+`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L799>`_
   Get a task from the task server
 
 
-`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L955>`_
+`tasks_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L830>`_
+  Get a task from the task server
+
+
+`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1111>`_
   Undocumented
 
 
-`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L979>`_
+`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1135>`_
   Wait for the ZMQ state to be ready
 
 
-`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1007>`_
+`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1163>`_
   Wait for the ZMQ state to be ready
 
 
-`zmq_abort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L780>`_
+`zmq_abort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L771>`_
   Aborts a running parallel computation
 
 
@@ -367,16 +377,25 @@ Documentation
   Context for the ZeroMQ library
 
 
-`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L913>`_
+`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1030>`_
   When a task is done, it has to be removed from the list of tasks on the qp_run
   queue. This guarantees that the results have been received in the pull.
 
 
+`zmq_delete_tasks <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L1067>`_
+  When a task is done, it has to be removed from the list of tasks on the qp_run
+  queue. This guarantees that the results have been received in the pull.
+
+
+`zmq_get_dvector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/put_get.irp.f#L39>`_
+  Get psi_coef from the qp_run scheduler
+
+
 `zmq_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L5>`_
   Context for the ZeroMQ library
 
 
-`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L110>`_
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L118>`_
   Return the value of the ZMQ port from the corresponding integer
 
 
@@ -389,38 +408,42 @@ Documentation
   Undocumented
 
 
+`zmq_put_dvector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/put_get.irp.f#L1>`_
+  Put the X vector on the qp_run scheduler
+
+
 `zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L1>`_
   Undocumented
 
 
-`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L553>`_
+`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L568>`_
   Set the job to Running in QP-run
 
 
-`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L42>`_
+`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L46>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L44>`_
+`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L48>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L41>`_
+`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L45>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L45>`_
+`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L49>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L43>`_
+`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L47>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L46>`_
+`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L50>`_
   Socket which pulls the results (2)
 
 
-`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L498>`_
+`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L508>`_
   Threads executing work through the ZeroMQ interface
 

plugins/Generators_full/README.rst

@@ -33,7 +33,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L45>`_
+`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L38>`_
   Max degree of excitation (respect to HF) of the generators
 
 
@@ -52,10 +52,10 @@ Documentation
   Hartree-Fock determinant
 
 
-`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L68>`_
+`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L61>`_
   Memo to skip useless selectors
 
 
-`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L60>`_
+`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L53>`_
   Size of the select_max array
 

plugins/Hartree_Fock/README.rst

@@ -41,7 +41,7 @@ Documentation
   Alpha Fock matrix in AO basis set
 
 
-`create_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L13>`_
+`create_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF_old.irp.f#L13>`_
   Create a MO guess if no MOs are present in the EZFIO directory
 
 
@@ -71,11 +71,11 @@ Documentation
   Diagonal Fock matrix in the MO basis
 
 
-`extrapolate_fock_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f#L146>`_
+`extrapolate_fock_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f#L148>`_
   Compute the extrapolated Fock matrix using the DIIS procedure
 
 
-`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L317>`_
+`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L299>`_
   Fock matrix in AO basis set
 
 
@@ -123,14 +123,10 @@ Documentation
   Fock matrix on the MO basis
 
 
-`fock_matrix_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L280>`_
+`fock_matrix_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L271>`_
   Fock matrix on the MO basis
 
 
-`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L378>`_
-  Undocumented
-
-
 `fps_spf_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L15>`_
   Commutator FPS - SPF
 
@@ -144,18 +140,18 @@ Documentation
 
 
 `hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
-  S^-1 Density matrix in the AO basis S^-1
+  S^{-1}.P.S^{-1}  where P = C.C^t
 
 
 `hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
-  S^-1 x Alpha density matrix in the AO basis x S^-1
+  S^{-1}.P_alpha.S^{-1}
 
 
 `hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
-  S^-1 Beta density matrix in the AO basis x S^-1
+  S^{-1}.P_beta.S^{-1}
 
 
-`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L298>`_
+`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L280>`_
   Hartree-Fock energy
 
 
@@ -163,7 +159,7 @@ Documentation
   Build the MOs using the extended Huckel model
 
 
-`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L44>`_
+`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L40>`_
   Energy shift on the virtual MOs to improve SCF convergence
 
 
@@ -175,15 +171,15 @@ Documentation
   Maximum size of the DIIS extrapolation procedure
 
 
-`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L82>`_
+`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L108>`_
   Initial MO guess. Can be [ Huckel | HCore ]
 
 
-`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L139>`_
+`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L210>`_
   Maximum number of SCF iterations
 
 
-`no_oa_or_av_opt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L120>`_
+`no_oa_or_av_opt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L176>`_
   If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
 
 
@@ -191,37 +187,29 @@ Documentation
   Roothaan-Hall algorithm for SCF Hartree-Fock calculation
 
 
-`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L37>`_
+`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF_old.irp.f#L37>`_
   Run SCF calculation
 
 
-`scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L1>`_
+`scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF_old.irp.f#L1>`_
   Produce `Hartree_Fock` MO orbital
   output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
   output: hartree_fock.energy
   optional: mo_basis.mo_coef
 
 
-`scf_algorithm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L101>`_
+`scf_algorithm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L142>`_
   Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
 
 
-`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L158>`_
+`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L244>`_
   Threshold on the convergence of the Hartree Fock energy.
 
 
-`threshold_diis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L63>`_
+`threshold_diis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L74>`_
   Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
 
 
 `threshold_diis_nonzero <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L1>`_
   If threshold_DIIS is zero, choose sqrt(thresh_scf)
 
-
-`threshold_overlap_ao_eigenvalues <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L25>`_
-  Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
-
-
-`x_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L140>`_
-  Matrix X = S^{-1/2} obtained by SVD
-

plugins/Perturbation/README.rst

@@ -86,9 +86,11 @@ Needed Modules
 
 .. image:: tree_dependency.png
 
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
 * `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
 * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
 * `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
+* `MRPT_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils>`_
 
 Documentation
 =============
@@ -96,18 +98,35 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L6>`_
+`correlation_energy_ratio_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L40>`_
-  If true, compute the PT2 at the end of the selection
+  The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules)
+  Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF). (E_HF) is not required.
+
+
+`do_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L178>`_
+  If true, compute the PT2
 
 
 `fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L1>`_
   Fill the H_apply buffer with determiants for the selection
 
 
+`i_h_psi_pert_new_minilist <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_new.irp.f#L1>`_
+  Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
+  .br
+  Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
+  is connected. The |J> are searched in short pre-computed lists.
+
+
 `max_exc_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/exc_max.irp.f#L1>`_
   Undocumented
 
 
+perturb_buffer_by_mono_decontracted
+  Applly pertubration ``decontracted`` to the buffer of determinants generated in the H_apply
+  routine.
+
+
 perturb_buffer_by_mono_dipole_moment_z
   Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
@@ -128,6 +147,11 @@ perturb_buffer_by_mono_epstein_nesbet_2x2
   routine.
 
 
+perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag
+  Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
+  routine.
+
+
 perturb_buffer_by_mono_epstein_nesbet_sc2
   Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
   routine.
@@ -153,6 +177,21 @@ perturb_buffer_by_mono_moller_plesset
   routine.
 
 
+perturb_buffer_by_mono_moller_plesset_general
+  Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply
+  routine.
+
+
+perturb_buffer_by_mono_qdpt
+  Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
+  routine.
+
+
+perturb_buffer_decontracted
+  Applly pertubration ``decontracted`` to the buffer of determinants generated in the H_apply
+  routine.
+
+
 perturb_buffer_dipole_moment_z
   Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
@@ -173,6 +212,11 @@ perturb_buffer_epstein_nesbet_2x2
   routine.
 
 
+perturb_buffer_epstein_nesbet_2x2_no_ci_diag
+  Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
+  routine.
+
+
 perturb_buffer_epstein_nesbet_sc2
   Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
   routine.
@@ -198,6 +242,24 @@ perturb_buffer_moller_plesset
   routine.
 
 
+perturb_buffer_moller_plesset_general
+  Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply
+  routine.
+
+
+perturb_buffer_qdpt
+  Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
+  routine.
+
+
+`pt2_absolute_error <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L144>`_
+  Stop stochastic PT2 when the statistical error is smaller than PT2_absolute_error
+
+
+`pt2_decontracted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L125>`_
+  Undocumented
+
+
 `pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/dipole_moment.irp.f#L1>`_
   compute the perturbatibe contribution to the dipole moment of one determinant
   .br
@@ -219,11 +281,11 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_dummy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L420>`_
+`pt2_dummy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L673>`_
   Dummy perturbation to add all connected determinants.
 
 
-`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L3>`_
+`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L3>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states.
@@ -234,7 +296,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L60>`_
+`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L167>`_
   compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
   .br
   for the various N_st states.
@@ -245,7 +307,18 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L364>`_
+`pt2_epstein_nesbet_2x2_no_ci_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L247>`_
+  compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
+  .br
+  for the various N_st states.
+  .br
+  e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> -  E(i) )  - sqrt( ( <det_pert|H|det_pert> -  E(i)) ^2 + 4 <psi(i)|H|det_pert>^2  )
+  .br
+  c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
+  .br
+
+
+`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L617>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states, but with the CISD_SC2 energies and coefficients
@@ -256,7 +329,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L285>`_
+`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L538>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -280,7 +353,7 @@ perturb_buffer_moller_plesset
   H_pert_diag = <HF|H|det_pert> c_pert
 
 
-`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L190>`_
+`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L443>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -315,12 +388,12 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L25>`_
+`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L75>`_
   The selection process stops when the largest PT2 (for all the state) is lower
   than pt2_max in absolute value
 
 
-`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L121>`_
+`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L311>`_
   compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
   .br
   for the various n_st states.
@@ -331,6 +404,30 @@ perturb_buffer_moller_plesset
   .br
 
 
+`pt2_moller_plesset_general <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L376>`_
+  compute the general Moller-Plesset perturbative first order coefficient and second order energetic contribution
+  .br
+  for the various n_st states.
+  .br
+  c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
+  .br
+  e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
+  .br
+
+
+`pt2_qdpt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_606#L60>`_
+  compute the QDPT first order coefficient and second order energetic contribution
+  .br
+  for the various N_st states.
+  .br
+  c_pert(i) = <psi(i)|H|det_pert>/( <psi(i)|H|psi(i)> - <det_pert|H|det_pert> )
+  .br
+
+
+`pt2_relative_error <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L6>`_
+  Stop stochastic PT2 when the relative error is smaller than PT2_relative_error
+
+
 `remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L77>`_
   Remove determinants with small contributions. N_states is assumed to be
   provided.
@@ -352,7 +449,15 @@ perturb_buffer_moller_plesset
   Threshold to select determinants. Set by selection routines.
 
 
-`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L45>`_
+`threshold_generators_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L110>`_
+  Thresholds on generators (fraction of the norm) for final PT2 calculation
+
+
+`threshold_selectors_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L212>`_
+  Thresholds on selectors (fraction of the norm) for final PT2 calculation
+
+
+`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/var_pt2_ratio_provider.irp.f#L1>`_
   The selection process stops when the energy ratio variational/(variational+PT2)
   is equal to var_pt2_ratio
 

plugins/Properties/README.rst

@@ -21,6 +21,7 @@ Needed Modules
 .. image:: tree_dependency.png
 
 * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============
@@ -28,12 +29,12 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L61>`_
+`ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L76>`_
   array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
   for all the z points that are given (N_z_pts)
 
 
-`ao_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L130>`_
+`ao_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L151>`_
   array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
   for one specific z point
 
@@ -62,7 +63,7 @@ Documentation
   Conversion factor for the calculation of the hcc, according to the nuclear charge
 
 
-`delta_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L4>`_
+`delta_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L14>`_
   Undocumented
 
 
@@ -74,12 +75,12 @@ Documentation
   Computes <i|O1(alpha) -O1(beta)|i>
 
 
-`electronic_population_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L57>`_
+`electronic_population_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L60>`_
   spin population on the ao basis :
   spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
 
 
-`electronic_population_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L58>`_
+`electronic_population_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L61>`_
   spin population on the ao basis :
   spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
 
@@ -104,11 +105,19 @@ Documentation
   and with the density is stored in  "density"
 
 
-`gross_orbital_product_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L76>`_
+`give_all_act_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/give_mos_at_r.irp.f#L1>`_
+  Undocumented
+
+
+`give_all_core_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/give_mos_at_r.irp.f#L19>`_
+  Undocumented
+
+
+`gross_orbital_product_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L79>`_
   gross orbital product
 
 
-`gross_orbital_product_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L77>`_
+`gross_orbital_product_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L80>`_
   gross orbital product
 
 
@@ -140,60 +149,84 @@ Documentation
   on the MO basis
 
 
-`i_unit_integrated_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L118>`_
+`i_unit_integrated_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L139>`_
   fortran unit for the writing of the integrated delta_rho
 
 
-`integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L15>`_
+`i_unit_x_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L1>`_
+  Undocumented
+
+
+`i_unit_y_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L10>`_
+  Undocumented
+
+
+`i_unit_z_two_body_diag_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L28>`_
+  Undocumented
+
+
+`i_unit_z_two_body_extra_diag_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L19>`_
+  Undocumented
+
+
+`i_unit_z_two_body_total_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/iunit_two_bod.irp.f#L37>`_
+  Undocumented
+
+
+`integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L30>`_
   .br
   integrated_rho(alpha,z) - integrated_rho(beta,z) for all the z points
   chosen
   .br
 
 
-`integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L212>`_
+`integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L240>`_
   .br
   integral (x,y) and (z,z+delta_z) of rho(alpha) - rho(beta)
   on the MO basis
   .br
 
 
-`iso_hcc_cm_1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L124>`_
+`iso_hcc_cm_1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L134>`_
   isotropic hyperfine coupling constants among the various atoms
 
 
-`iso_hcc_gauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L123>`_
+`iso_hcc_gauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L133>`_
   isotropic hyperfine coupling constants among the various atoms
 
 
-`iso_hcc_mhz <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L122>`_
+`iso_hcc_mhz <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L132>`_
   isotropic hyperfine coupling constants among the various atoms
 
 
-`mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L184>`_
+`mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L212>`_
   .br
   array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
   on the MO basis
   .br
 
 
-`mulliken_densities_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L93>`_
+`mulliken_densities_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L96>`_
   .br
 
 
-`mulliken_densities_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L94>`_
+`mulliken_densities_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L97>`_
   .br
 
 
-`mulliken_spin_densities <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L44>`_
+`mulliken_spin_densities <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L47>`_
   ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
 
 
-`n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L1>`_
+`n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L23>`_
   Undocumented
 
 
-`print_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L138>`_
+`pouet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/provide_deltarho.irp.f#L1>`_
+  Undocumented
+
+
+`print_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L148>`_
   Undocumented
 
 
@@ -205,10 +238,22 @@ Documentation
   Undocumented
 
 
-`print_mulliken_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L110>`_
+`print_mulliken_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L113>`_
   Undocumented
 
 
+`print_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/print_spin_density.irp.f#L1>`_
+  Undocumented
+
+
+`spin_dens_coord <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L1>`_
+  oordinate on which you are going to plot the spin density
+  nd integrate over the ohters
+  pin_dens_coord = 1  === X
+  pin_dens_coord = 2  === Y
+  pin_dens_coord = 3  === Z
+
+
 `spin_density_at_nucleous <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L1>`_
   value of the spin density at each nucleus
 
@@ -229,7 +274,7 @@ Documentation
   value of the spin density at each nucleus
 
 
-`spin_gross_orbital_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L29>`_
+`spin_gross_orbital_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L32>`_
   gross orbital product for the spin population
 
 
@@ -242,6 +287,10 @@ Documentation
   Undocumented
 
 
+`spin_population_angular_momentum_per_atom <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L18>`_
+  Undocumented
+
+
 `test_average_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/routines_test.irp.f#L3>`_
   Undocumented
 
@@ -254,14 +303,22 @@ Documentation
   Undocumented
 
 
-`z_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L3>`_
+`test_two_bod <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/test_two_body_dm.irp.f#L1>`_
   Undocumented
 
 
-`z_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L2>`_
+`threshld_two_bod_dm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/ezfio_interface.irp.f#L6>`_
+  threshold for the values of the alpha/beta two body dm evaluation
+
+
+`z_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L16>`_
   Undocumented
 
 
-`z_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/ezfio_interface.irp.f#L6>`_
+`z_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L15>`_
+  Undocumented
+
+
+`z_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/ezfio_interface.irp.f#L40>`_
   z point on which the integrated delta rho is calculated
 

plugins/Psiref_CAS/README.rst

@@ -71,15 +71,27 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
+`inv_norm_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L71>`_
+  Undocumented
+
+
 `n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L6>`_
   CAS wave function, defined from the application of the CAS bitmask on the
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
+`norm_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L70>`_
+  Undocumented
+
+
 `overwrite_w_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/overwrite_with_cas.irp.f#L1>`_
   Undocumented
 
 
+`psi_non_ref_coef_interm_norm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L95>`_
+  Undocumented
+
+
 `psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L3>`_
   CAS wave function, defined from the application of the CAS bitmask on the
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
@@ -90,6 +102,10 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
+`psi_ref_coef_interm_norm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L85>`_
+  Undocumented
+
+
 `psi_ref_coef_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
   1/psi_ref_coef
 

plugins/Psiref_Utils/README.rst

@@ -136,33 +136,29 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`a_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L252>`_
+`a_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L251>`_
   Undocumented
 
 
-`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L306>`_
+`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L302>`_
   Add two polynomials
   D(t) =! D(t) +( B(t)+C(t))
 
 
-`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L334>`_
+`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L330>`_
   Add a polynomial multiplied by a constant
   D(t) =! D(t) +( cst * B(t))
 
 
-`align_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L48>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L367>`_
-  Compute 1st dimension such that it is aligned for vectorization.
-
-
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L320>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L371>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L340>`_
   Undocumented
 
 
-`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L257>`_
+`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L256>`_
   Undocumented
 
 
@@ -181,39 +177,44 @@ Documentation
   Binomial coefficients
 
 
-`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L136>`_
+`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L122>`_
   Undocumented
 
 
-`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L153>`_
+`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L139>`_
   n!!
 
 
-`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L197>`_
+`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L183>`_
   n!!
 
 
-`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L231>`_
+`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L217>`_
   n!!
 
 
-`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L243>`_
+`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L242>`_
   Undocumented
 
 
-`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L27>`_
+`degree_max_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/angular_integration.irp.f#L1>`_
+  integrate correctly a polynom of order "degree_max_integration_lebedev"
+  needed for the angular integration according to LEBEDEV formulae
+
+
+`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_323#L27>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
 
 
-`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L94>`_
+`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L90>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
   This is a version for very large arrays where the indices need
   to be in integer*8 format
 
 
-`dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L339>`_
+`dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_270#L30>`_
   Sort array x(isize).
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -223,7 +224,7 @@ Documentation
   Transpose input matrix A into output matrix B
 
 
-`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L105>`_
+`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L104>`_
   Undocumented
 
 
@@ -231,50 +232,58 @@ Documentation
   Replaces the total wave function by the normalized projection on the reference
 
 
-`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L408>`_
+`extrapolate_data <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/extrapolation.irp.f#L1>`_
+  Extrapolate the data to the FCI limit
+
+
+`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L404>`_
   function that calculates the following integral
   \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
 
 
-`fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L63>`_
+`fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L49>`_
   n!
 
 
-`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L123>`_
+`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L109>`_
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L301>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L348>`_
   Find A.C = B
 
 
-`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L271>`_
+`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L270>`_
   Undocumented
 
 
-`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L133>`_
+`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L132>`_
   Undocumented
 
 
-`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L184>`_
+`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L181>`_
   Gaussian product in 1D.
   e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
 
 
-`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L226>`_
+`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L223>`_
   Gaussian product in 1D.
   e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
 
 
-`gcf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L211>`_
+`gcf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L210>`_
   Undocumented
 
 
-`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L225>`_
+`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L228>`_
   Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L247>`_
+`get_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L266>`_
+  Returns the inverse of the square matrix A
+
+
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L294>`_
   Find C = A^-1
 
 
@@ -287,7 +296,7 @@ Documentation
   * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
 
 
-`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L122>`_
+`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L119>`_
   Transforms the product of
   (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
   exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama
@@ -305,21 +314,21 @@ Documentation
   fact_k  (x-x_P)^iorder(1)  (y-y_P)^iorder(2)  (z-z_P)^iorder(3) exp(-p(r-P)^2)
 
 
-`gser <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L167>`_
+`gser <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L166>`_
   Undocumented
 
 
-`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L157>`_
+`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L160>`_
   Undocumented
 
 
-`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L210>`_
+`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L312>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L273>`_
+`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L375>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -327,13 +336,13 @@ Documentation
   to be in integer*8 format
 
 
-`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L744>`_
+`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L1008>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L807>`_
+`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L1071>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -341,13 +350,13 @@ Documentation
   to be in integer*8 format
 
 
-`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L566>`_
+`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L776>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L629>`_
+`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L839>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -355,13 +364,13 @@ Documentation
   to be in integer*8 format
 
 
-`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L388>`_
+`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L544>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L451>`_
+`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L607>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -369,13 +378,13 @@ Documentation
   to be in integer*8 format
 
 
-`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L32>`_
+`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L80>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L95>`_
+`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L143>`_
   Sort array x(isize) using the heap sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -383,7 +392,7 @@ Documentation
   to be in integer*8 format
 
 
-`hermite <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L540>`_
+`hermite <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L536>`_
   Hermite polynomial
 
 
@@ -394,58 +403,58 @@ Documentation
   been done going from psi_ref to psi_non_ref
 
 
-`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L327>`_
+`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_605#L423>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L102>`_
+`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_323#L102>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
 
 
-`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L271>`_
+`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L261>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
   This is a version for very large arrays where the indices need
   to be in integer*8 format
 
 
-`i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L873>`_
+`i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_291#L34>`_
   Sort array x(isize).
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L165>`_
+`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_605#L213>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L651>`_
+`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_605#L843>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L77>`_
+`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_323#L77>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
 
 
-`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L212>`_
+`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L204>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
   This is a version for very large arrays where the indices need
   to be in integer*8 format
 
 
-`i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L695>`_
+`i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_291#L18>`_
   Sort array x(isize).
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -465,13 +474,13 @@ Documentation
   idx_non_ref_rev gives the reverse.
 
 
-`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L180>`_
+`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L234>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L61>`_
+`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L59>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -479,13 +488,13 @@ Documentation
   to be in integer*8 format
 
 
-`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L714>`_
+`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L930>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L238>`_
+`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L230>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -493,13 +502,13 @@ Documentation
   to be in integer*8 format
 
 
-`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L536>`_
+`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L698>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L179>`_
+`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L173>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -507,13 +516,13 @@ Documentation
   to be in integer*8 format
 
 
-`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L358>`_
+`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L466>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L120>`_
+`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L116>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -521,13 +530,13 @@ Documentation
   to be in integer*8 format
 
 
-`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L2>`_
+`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L2>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L2>`_
+`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L2>`_
   Sort array x(isize) using the insertion sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -535,47 +544,47 @@ Documentation
   to be in integer*8 format
 
 
-`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L278>`_
+`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L248>`_
   1/i
 
 
-`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L3>`_
+`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_605#L3>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L489>`_
+`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_605#L633>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L211>`_
+`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L214>`_
   True if the determinant ``det`` is in the wave function
 
 
-`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L52>`_
+`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_323#L52>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
 
 
-`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L153>`_
+`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L147>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
   This is a version for very large arrays where the indices need
   to be in integer*8 format
 
 
-`isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L517>`_
+`isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_291#L2>`_
   Sort array x(isize).
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L399>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L446>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -586,7 +595,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L462>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L514>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -597,7 +606,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L332>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L379>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -608,7 +617,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L528>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L580>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -619,15 +628,15 @@ Documentation
   .br
 
 
-`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L91>`_
+`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L77>`_
   n!
 
 
-`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L395>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L364>`_
   Transform to lower case
 
 
-`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L70>`_
+`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L66>`_
   Undocumented
 
 
@@ -635,7 +644,11 @@ Documentation
   Undocumented
 
 
-`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
+`matrix_vector_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L661>`_
+  performs u1 =! performs u1 +( u0 * matrix)
+
+
+`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L261>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
 
@@ -647,12 +660,15 @@ Documentation
   idx_non_ref_rev gives the reverse.
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L348>`_
+`n_points_integration_angular_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/angular_integration.irp.f#L11>`_
+  Number of points needed for the angular integral
+
+
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L318>`_
   Normalizes vector u
-  u is expected to be aligned in memory.
 
 
-`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L304>`_
+`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L274>`_
   Number of current OpenMP threads
 
 
@@ -674,7 +690,7 @@ Documentation
   .br
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L162>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L182>`_
   Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
@@ -688,11 +704,24 @@ Documentation
   .br
   LDC : leftmost dimension of C
   .br
-  m : Coefficients matrix is MxN, ( array is (LDC,N) )
+  M : Coefficients matrix is MxN, ( array is (LDC,N) )
   .br
 
 
-`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
+`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L123>`_
+  Orthogonalization using Q.R factorization
+  .br
+  A : matrix to orthogonalize
+  .br
+  LDA : leftmost dimension of A
+  .br
+  n : Number of rows of A
+  .br
+  m : Number of columns of A
+  .br
+
+
+`ortho_qr_unblocked <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L155>`_
   Orthogonalization using Q.R factorization
   .br
   A : matrix to orthogonalize
@@ -738,6 +767,12 @@ Documentation
   been done going from psi_ref to psi_non_ref
 
 
+`phi_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/angular_integration.irp.f#L41>`_
+  Theta phi values together with the weights values for the angular integration :
+  integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
+  Note that theta and phi are in DEGREES !!
+
+
 `progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L29>`_
   Current status for displaying progress bars. Global variable.
 
@@ -772,14 +807,14 @@ Documentation
   idx_non_ref_rev gives the reverse.
 
 
-`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
+`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L106>`_
   Set of determinants which are not part of the reference, defined from the application
   of the reference bitmask on the determinants.
   idx_non_ref gives the indice of the determinant in psi_det.
   But this is with respect to the restart wave function.
 
 
-`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L145>`_
+`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L148>`_
   Reference determinants sorted to accelerate the search of a random determinant in the wave
   function.
 
@@ -788,19 +823,19 @@ Documentation
   Transposed psi_non_ref_coef
 
 
-`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L102>`_
+`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L105>`_
   Set of determinants which are not part of the reference, defined from the application
   of the reference bitmask on the determinants.
   idx_non_ref gives the indice of the determinant in psi_det.
   But this is with respect to the restart wave function.
 
 
-`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L144>`_
+`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L147>`_
   Reference determinants sorted to accelerate the search of a random determinant in the wave
   function.
 
 
-`psi_ref_coef_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L169>`_
+`psi_ref_coef_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L172>`_
   Undocumented
 
 
@@ -817,11 +852,11 @@ Documentation
   Transposed psi_ref_coef
 
 
-`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L190>`_
+`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L193>`_
   Undocumented
 
 
-`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L170>`_
+`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L173>`_
   Undocumented
 
 
@@ -830,38 +865,88 @@ Documentation
   function.
 
 
-`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L363>`_
+`quick_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L262>`_
+  Sort array x(isize) using the quicksort algorithm.
+  iorder in input should be (1,2,3,...,isize), and in output
+  contains the new order of the elements.
+
+
+`quick_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L958>`_
+  Sort array x(isize) using the quicksort algorithm.
+  iorder in input should be (1,2,3,...,isize), and in output
+  contains the new order of the elements.
+
+
+`quick_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L726>`_
+  Sort array x(isize) using the quicksort algorithm.
+  iorder in input should be (1,2,3,...,isize), and in output
+  contains the new order of the elements.
+
+
+`quick_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L494>`_
+  Sort array x(isize) using the quicksort algorithm.
+  iorder in input should be (1,2,3,...,isize), and in output
+  contains the new order of the elements.
+
+
+`quick_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L30>`_
+  Sort array x(isize) using the quicksort algorithm.
+  iorder in input should be (1,2,3,...,isize), and in output
+  contains the new order of the elements.
+
+
+`rec__quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L43>`_
+  Undocumented
+
+
+`rec_d_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L275>`_
+  Undocumented
+
+
+`rec_i2_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L971>`_
+  Undocumented
+
+
+`rec_i8_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L739>`_
+  Undocumented
+
+
+`rec_i_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L507>`_
+  Undocumented
+
+
+`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L359>`_
   Recenter two polynomials
 
 
-`ref_hamiltonian_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L310>`_
+`ref_hamiltonian_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L313>`_
   H matrix in the Reference space
 
 
-`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L436>`_
+`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L432>`_
   .. math::
   .br
   \int_0^1 dx \exp(-p x^2) x^n
   .br
 
 
-`rint1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L596>`_
+`rint1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L592>`_
   Standard version of rint
 
 
-`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L565>`_
+`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L561>`_
   Version of rint for large values of n
 
 
-`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L484>`_
+`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L480>`_
   Needed for the calculation of two-electron integrals.
 
 
-`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L47>`_
+`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L46>`_
   Undocumented
 
 
-`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L31>`_
+`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L30>`_
   Undocumented
 
 
@@ -873,28 +958,48 @@ Documentation
   Undocumented
 
 
-`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L2>`_
+`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_323#L2>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
 
 
-`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L35>`_
+`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_388#L33>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
   This is a version for very large arrays where the indices need
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L585>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L637>`_
   Undocumented
 
 
-`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L161>`_
+`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_270#L2>`_
   Sort array x(isize).
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
 
 
+`sorted_dnumber <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L441>`_
+  Returns the number of sorted elements
+
+
+`sorted_i2number <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L1137>`_
+  Returns the number of sorted elements
+
+
+`sorted_i8number <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L905>`_
+  Returns the number of sorted elements
+
+
+`sorted_inumber <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L673>`_
+  Returns the number of sorted elements
+
+
+`sorted_number <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_238#L209>`_
+  Returns the number of sorted elements
+
+
 `start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L1>`_
   Starts the progress bar
 
@@ -912,22 +1017,34 @@ Documentation
   .br
 
 
+`theta_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/angular_integration.irp.f#L40>`_
+  Theta phi values together with the weights values for the angular integration :
+  integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
+  Note that theta and phi are in DEGREES !!
+
+
 `transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L2>`_
   Transpose input matrix A into output matrix B
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L334>`_
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L304>`_
   Compute <u|u>
 
 
-`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L320>`_
+`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L290>`_
   Compute <u|v>
 
 
-`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L289>`_
+`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L259>`_
   The equivalent of cpu_time, but for the wall time.
 
 
-`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L264>`_
+`weights_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/angular_integration.irp.f#L42>`_
+  Theta phi values together with the weights values for the angular integration :
+  integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
+  Note that theta and phi are in DEGREES !!
+
+
+`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L234>`_
   Write the last git commit in file iunit.
 

plugins/Selectors_CASSD/README.rst

@@ -6,7 +6,27 @@ Needed Modules
 ==============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Selectors_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_Utils>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_CASSD/selectors.irp.f#L3>`_
+  For Single reference wave functions, the number of selectors is 1 : the
+  Hartree-Fock determinant
+
+
+`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_CASSD/selectors.irp.f#L12>`_
+  Determinants on which we apply <i|H|psi> for perturbation.
+
+
+`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_CASSD/selectors.irp.f#L13>`_
+  Determinants on which we apply <i|H|psi> for perturbation.
+

plugins/Selectors_full/README.rst

@@ -23,6 +23,7 @@ Needed Modules
 
 * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
 * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
+* `Selectors_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_Utils>`_
 
 Documentation
 =============
@@ -30,161 +31,15 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L28>`_
+`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L33>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L4>`_
-  degree of excitation respect to Hartree Fock for the wave function
-  .br
-  for the all the selectors determinants
-  .br
-  double_index_selectors = list of the index of the double excitations
-  .br
-  n_double_selectors = number of double excitations in the selectors determinants
-
-
-`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L34>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L31>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L35>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L3>`_
-  degree of excitation respect to Hartree Fock for the wave function
-  .br
-  for the all the selectors determinants
-  .br
-  double_index_selectors = list of the index of the double excitations
-  .br
-  n_double_selectors = number of double excitations in the selectors determinants
-
-
-`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L32>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L29>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L30>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L8>`_
   For Single reference wave functions, the number of selectors is 1 : the
   Hartree-Fock determinant
 
 
-`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L5>`_
+`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L27>`_
-  degree of excitation respect to Hartree Fock for the wave function
-  .br
-  for the all the selectors determinants
-  .br
-  double_index_selectors = list of the index of the double excitations
-  .br
-  n_double_selectors = number of double excitations in the selectors determinants
-
-
-`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L32>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L33>`_
+`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L28>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
-
-`psi_selectors_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L53>`_
-  Transposed psi_selectors
-
-
-`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L67>`_
-  Diagonal elements of the H matrix for each selectors
-
-
-`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
-  Undocumented
-
-
-`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L51>`_
-  Get the wave function from the qp_run scheduler
-
-
-`zmq_put_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L1>`_
-  Put the wave function on the qp_run scheduler
-

plugins/Selectors_no_sorted/README.rst

@@ -194,6 +194,7 @@ Needed Modules
 .. image:: tree_dependency.png
 
 * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+* `Selectors_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_Utils>`_
 
 Documentation
 =============
@@ -201,149 +202,15 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L28>`_
+`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L3>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L33>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L4>`_
-  degree of excitation respect to Hartree Fock for the wave function
-  .br
-  for the all the selectors determinants
-  .br
-  double_index_selectors = list of the index of the double excitations
-  .br
-  n_double_selectors = number of double excitations in the selectors determinants
-
-
-`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L34>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L31>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L35>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L3>`_
-  degree of excitation respect to Hartree Fock for the wave function
-  .br
-  for the all the selectors determinants
-  .br
-  double_index_selectors = list of the index of the double excitations
-  .br
-  n_double_selectors = number of double excitations in the selectors determinants
-
-
-`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L32>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L29>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L30>`_
-  energy of correlation per determinant respect to the Hartree Fock determinant
-  .br
-  for the all the double excitations in the selectors determinants
-  .br
-  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
-  .br
-  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
-  .br
-  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
-
-
-`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L10>`_
   For Single reference wave functions, the number of selectors is 1 : the
   Hartree-Fock determinant
 
 
-`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L5>`_
+`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L19>`_
-  degree of excitation respect to Hartree Fock for the wave function
-  .br
-  for the all the selectors determinants
-  .br
-  double_index_selectors = list of the index of the double excitations
-  .br
-  n_double_selectors = number of double excitations in the selectors determinants
-
-
-`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L26>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L27>`_
+`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L20>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
-
-`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L47>`_
-  Diagonal elements of the H matrix for each selectors
-
-
-`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L5>`_
-  Undocumented
-

plugins/mrcepa0/README.rst

@@ -23,115 +23,343 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L371>`_
+`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1082>`_
   Undocumented
 
 
-`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L375>`_
+`add_comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L538>`_
   Undocumented
 
 
-`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L367>`_
+`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1086>`_
   Undocumented
 
 
-`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L377>`_
+`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1078>`_
   Undocumented
 
 
-`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L539>`_
+`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1088>`_
   Undocumented
 
 
-`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L317>`_
+`comb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L398>`_
   Undocumented
 
 
-`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L6>`_
+`comb_step <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L570>`_
   Undocumented
 
 
-`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L468>`_
+`comb_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L379>`_
   Undocumented
 
 
-`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L316>`_
+`cp_first_tooth <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L393>`_
   Undocumented
 
 
-`delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L5>`_
+`cps <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L395>`_
   Undocumented
 
 
-`delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L467>`_
+`cps_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L392>`_
   Undocumented
 
 
-`delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L641>`_
+`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1250>`_
   Undocumented
 
 
-`delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L640>`_
+`delta_cas_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1251>`_
   Undocumented
 
 
-`delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L749>`_
+`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L946>`_
   Undocumented
 
 
-`delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L748>`_
+`delta_ii_cancel <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L200>`_
   Undocumented
 
 
-`det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L372>`_
+`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L272>`_
   Undocumented
 
 
-`det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L369>`_
+`delta_ii_mrcc_sto <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L78>`_
   Undocumented
 
 
-`det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L368>`_
+`delta_ii_mrcc_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L904>`_
   Undocumented
 
 
-`det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L370>`_
+`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L499>`_
   Undocumented
 
 
-`filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L875>`_
+`delta_ii_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L948>`_
   Undocumented
 
 
-`filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L931>`_
+`delta_ii_s2_cancel <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L202>`_
   Undocumented
 
 
-`gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L603>`_
+`delta_ii_s2_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L274>`_
   Undocumented
 
 
-`h_ <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L863>`_
+`delta_ii_s2_mrcc_sto <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L80>`_
   Undocumented
 
 
-`hp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L360>`_
+`delta_ii_s2_mrcc_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L906>`_
   Undocumented
 
 
-`isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L571>`_
+`delta_ii_s2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L501>`_
   Undocumented
 
 
-`lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L44>`_
+`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#L374>`_
+`linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L1085>`_
   Undocumented
 
 
-`mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L55>`_
+`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
 
 
@@ -143,7 +371,7 @@ Documentation
   Undocumented
 
 
-`mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L375>`_
+`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
 
 
@@ -159,27 +387,59 @@ Documentation
   Task for parallel MR-SC2
 
 
-`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc.irp.f#L1>`_
+`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_zmq.irp.f#L1>`_
   Undocumented
 
 
-`n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L25>`_
+`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
 
 
-`nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L373>`_
+`n_mrcc_jobs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_stoch_routines.irp.f#L396>`_
   Undocumented
 
 
-`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L62>`_
+`n_mrcc_teeth <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L4>`_
   Undocumented
 
 
-`pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L308>`_
+`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_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L211>`_
+`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
 
 
@@ -187,22 +447,42 @@ Documentation
   Undocumented
 
 
-`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L191>`_
+`run_mrcc_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/run_mrcc_slave.irp.f#L11>`_
   Undocumented
 
 
-`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L79>`_
+`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L200>`_
   Undocumented
 
 
-`searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L376>`_
+`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L88>`_
   Undocumented
 
 
-`set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L851>`_
+`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc_slave.irp.f#L19>`_
   Undocumented
 
 
-`thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_
+`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
+

src/AO_Basis/README.rst

@@ -56,59 +56,59 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_cartesian <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L65>`_
+`ao_cartesian <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L110>`_
   If true, use AOs in Cartesian coordinates (6d,10f,...)
 
 
-`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L25>`_
+`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L40>`_
   Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
 
 
-`ao_coef_normalization_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L23>`_
+`ao_coef_normalization_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L10>`_
   Coefficients including the AO normalization
 
 
-`ao_coef_normalization_libint_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L59>`_
+`ao_coef_normalization_libint_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L46>`_
   Coefficients including the AO normalization
 
 
-`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L22>`_
+`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L9>`_
   Coefficients including the AO normalization
 
 
-`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L92>`_
+`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L79>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L118>`_
+`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L105>`_
   Transposed ao_coef_normalized_ordered
 
 
-`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L143>`_
+`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L248>`_
   Exponents for each primitive of each AO
 
 
-`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L93>`_
+`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L80>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L132>`_
+`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L119>`_
   Transposed ao_expo_ordered
 
 
-`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L146>`_
+`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L133>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L148>`_
+`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L135>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L282>`_
+`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L259>`_
   Undocumented
 
 
-`ao_l_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L147>`_
+`ao_l_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L134>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
@@ -116,24 +116,20 @@ Documentation
   MD5 key, specific of the AO basis
 
 
-`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L123>`_
+`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L213>`_
   Index of the nucleus on which the AO is centered
 
 
-`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L84>`_
+`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L144>`_
   number of AOs
 
 
-`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
-  Number of atomic orbitals align
-
-
 `ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L1>`_
   Overlap between atomic basis functions:
   :math:`\int \chi_i(r) \chi_j(r) dr)`
 
 
-`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L75>`_
+`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L72>`_
   Overlap between absolute value of atomic basis functions:
   :math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
 
@@ -153,26 +149,22 @@ Documentation
   :math:`\int \chi_i(r) \chi_j(r) dr)`
 
 
-`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L45>`_
+`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L75>`_
   Powers of x, y and z for each AO
 
 
-`ao_power_index <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L171>`_
+`ao_power_index <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L148>`_
   Unique index given to a triplet of powers:
   .br
   1/2 (l-n_x)*(l-n_x+1) + n_z + 1
 
 
-`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L103>`_
+`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L178>`_
   Number of primitives per atomic orbital
 
 
-`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L12>`_
+`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
-  Undocumented
+  max number of primitives
-
-
-`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L161>`_
-  Number of primitives per atomic orbital aligned
 
 
 `ao_value <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos_value.irp.f#L1>`_
@@ -223,11 +215,11 @@ Documentation
   gives the values of aos at a given point r
 
 
-`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L185>`_
+`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L162>`_
   character corresponding to the "L" value of an AO orbital
 
 
-`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L202>`_
+`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L179>`_
   Number of AOs per atom
 
 
@@ -239,22 +231,34 @@ Documentation
   Undocumented
 
 
-`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L215>`_
+`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L192>`_
   List of AOs attached on each atom
 
 
-`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L233>`_
+`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L210>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis
 
 
-`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L201>`_
+`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L178>`_
   Number of AOs per atom
 
 
-`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L234>`_
+`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L211>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis
 
+
+`s_half <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L193>`_
+  S^{1/2}
+
+
+`s_half_inv <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L134>`_
+  Matrix X = S^{-1/2} obtained by SVD
+
+
+`s_inv <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L126>`_
+  S^-1
+

src/Bitmask/README.rst

@@ -72,15 +72,19 @@ Documentation
   Transform a bit string to a string for printing
 
 
-`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L307>`_
+`broadcast_chunks_bit_kind <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/mpi.irp.f#L21>`_
+  Broadcast with chunks of ~2GB
+
+
+`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L365>`_
   Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
 
 
-`closed_shell_ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L631>`_
+`closed_shell_ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L702>`_
   Undocumented
 
 
-`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L558>`_
+`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L629>`_
   Core + deleted orbitals bitmask
 
 
@@ -88,7 +92,7 @@ Documentation
   Undocumented
 
 
-`core_inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L526>`_
+`core_inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L597>`_
   Reunion of the inactive and virtual bitmasks
 
 
@@ -110,7 +114,7 @@ Documentation
   Undocumented
 
 
-`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L220>`_
+`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L256>`_
   Bitmasks for generator determinants.
   (N_int, alpha/beta, hole/particle, generator).
   .br
@@ -130,7 +134,7 @@ Documentation
   .br
 
 
-`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L161>`_
+`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L185>`_
   Bitmasks for generator determinants.
   (N_int, alpha/beta, hole/particle, generator).
   .br
@@ -154,11 +158,11 @@ Documentation
   Hartree Fock bit mask
 
 
-`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L575>`_
+`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L646>`_
   Current bitmask for the generators
 
 
-`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L348>`_
+`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L419>`_
   inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
   in post CAS methods
   n_inact_orb   : Number of inactive orbitals
@@ -167,7 +171,7 @@ Documentation
   n_virt_orb    : Number of virtual orbitals
 
 
-`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L525>`_
+`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L596>`_
   Reunion of the inactive and virtual bitmasks
 
 
@@ -231,7 +235,7 @@ Documentation
   Undocumented
 
 
-`list_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L609>`_
+`list_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L680>`_
   list_act(i) = index of the ith active orbital
   .br
   list_act_reverse : reverse list of active orbitals
@@ -239,7 +243,7 @@ Documentation
   list_act_reverse(i) = k ::> IS the kth active orbital
 
 
-`list_act_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L610>`_
+`list_act_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L681>`_
   list_act(i) = index of the ith active orbital
   .br
   list_act_reverse : reverse list of active orbitals
@@ -247,31 +251,31 @@ Documentation
   list_act_reverse(i) = k ::> IS the kth active orbital
 
 
-`list_core <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L540>`_
+`list_core <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L611>`_
   List of the core orbitals that are never excited in post CAS method
 
 
-`list_core_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L440>`_
+`list_core_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L511>`_
   Undocumented
 
 
-`list_core_inact_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L495>`_
+`list_core_inact_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L566>`_
   Undocumented
 
 
-`list_core_inact_act_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L496>`_
+`list_core_inact_act_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L567>`_
   Undocumented
 
 
-`list_core_inact_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L441>`_
+`list_core_inact_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L512>`_
   Undocumented
 
 
-`list_core_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L541>`_
+`list_core_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L612>`_
   List of the core orbitals that are never excited in post CAS method
 
 
-`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L399>`_
+`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L470>`_
   list_inact : List of the inactive orbitals which are supposed to be doubly excited
   in post CAS methods
   list_virt  : List of vritual orbitals which are supposed to be recieve electrons
@@ -284,7 +288,7 @@ Documentation
   list_virt_reverse(i) = k ::> IS the kth virtual
 
 
-`list_inact_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L401>`_
+`list_inact_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L472>`_
   list_inact : List of the inactive orbitals which are supposed to be doubly excited
   in post CAS methods
   list_virt  : List of vritual orbitals which are supposed to be recieve electrons
@@ -302,7 +306,7 @@ Documentation
   occupations "list(N_int*bit_kind_size,2)
 
 
-`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L400>`_
+`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L471>`_
   list_inact : List of the inactive orbitals which are supposed to be doubly excited
   in post CAS methods
   list_virt  : List of vritual orbitals which are supposed to be recieve electrons
@@ -315,7 +319,7 @@ Documentation
   list_virt_reverse(i) = k ::> IS the kth virtual
 
 
-`list_virt_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L402>`_
+`list_virt_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L473>`_
   list_inact : List of the inactive orbitals which are supposed to be doubly excited
   in post CAS methods
   list_virt  : List of vritual orbitals which are supposed to be recieve electrons
@@ -343,27 +347,31 @@ Documentation
   the electrons to the orbital i_part
 
 
-`n_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L596>`_
+`mpi_bit_kind <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/mpi.irp.f#L1>`_
+  MPI bit kind type
+
+
+`n_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L667>`_
   number of active orbitals
 
 
-`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L277>`_
+`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L324>`_
   Number of bitmasks for CAS
 
 
-`n_core_inact_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L481>`_
+`n_core_inact_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L552>`_
   Reunion of the core, inactive and active bitmasks
 
 
-`n_core_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L458>`_
+`n_core_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L529>`_
   Undocumented
 
 
-`n_core_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L559>`_
+`n_core_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L630>`_
   Core + deleted orbitals bitmask
 
 
-`n_core_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L654>`_
+`n_core_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L725>`_
   Undocumented
 
 
@@ -371,11 +379,11 @@ Documentation
   Number of bitmasks for generators
 
 
-`n_generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L128>`_
+`n_generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L140>`_
   Number of bitmasks for generators
 
 
-`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L350>`_
+`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L421>`_
   inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
   in post CAS methods
   n_inact_orb   : Number of inactive orbitals
@@ -384,7 +392,7 @@ Documentation
   n_virt_orb    : Number of virtual orbitals
 
 
-`n_inact_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L659>`_
+`n_inact_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L730>`_
   Undocumented
 
 
@@ -392,7 +400,7 @@ Documentation
   Number of 64-bit integers needed to represent determinants as binary strings
 
 
-`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L351>`_
+`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L422>`_
   inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
   in post CAS methods
   n_inact_orb   : Number of inactive orbitals
@@ -401,7 +409,7 @@ Documentation
   n_virt_orb    : Number of virtual orbitals
 
 
-`n_virt_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L664>`_
+`n_virt_orb_allocate <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L735>`_
   Undocumented
 
 
@@ -449,19 +457,19 @@ Documentation
   Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
 
 
-`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L512>`_
+`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L583>`_
   Reunion of the inactive, active and virtual bitmasks
 
 
-`reunion_of_cas_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L641>`_
+`reunion_of_cas_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L712>`_
   Reunion of the inactive, active and virtual bitmasks
 
 
-`reunion_of_core_inact_act_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L480>`_
+`reunion_of_core_inact_act_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L551>`_
   Reunion of the core, inactive and active bitmasks
 
 
-`reunion_of_core_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L467>`_
+`reunion_of_core_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L538>`_
   Reunion of the core and inactive and virtual bitmasks
 
 
@@ -475,11 +483,11 @@ Documentation
   as the input_bimask
 
 
-`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L584>`_
+`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L655>`_
   Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
 
 
-`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L349>`_
+`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L420>`_
   inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
   in post CAS methods
   n_inact_orb   : Number of inactive orbitals

src/Davidson/README.rst

@@ -30,7 +30,7 @@ Documentation
   N_states lowest eigenvalues of the CI matrix
 
 
-`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L235>`_
+`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L220>`_
   Undocumented
 
 
@@ -42,48 +42,6 @@ Documentation
   Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
 
 
-`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
-  Davidson diagonalization.
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  iunit : Unit number for the I/O
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
-`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
-  Davidson diagonalization with specific diagonal elements of the H matrix
-  .br
-  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  N_st_diag : Number of states in which H is diagonalized
-  .br
-  iunit : Unit for the I/O
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
 `davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L52>`_
   Davidson diagonalization with specific diagonal elements of the H matrix
   .br
@@ -128,11 +86,11 @@ Documentation
   Initial guess vectors are not necessarily orthonormal
 
 
-`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L192>`_
+`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L177>`_
   Undocumented
 
 
-`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L149>`_
+`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L134>`_
   Undocumented
 
 
@@ -152,7 +110,7 @@ Documentation
   Undocumented
 
 
-`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L55>`_
+`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L58>`_
   Undocumented
 
 
@@ -160,24 +118,20 @@ Documentation
   Number of micro-iterations before re-contracting
 
 
-`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
+`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
   Ordering function for determinants
 
 
-`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_restart_and_save_one_state.irp.f#L1>`_
-  Undocumented
-
-
 `diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
   Replace the coefficients of the CI states by the coefficients of the
   eigenstates of the CI matrix
 
 
-`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L101>`_
+`disk_based_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L176>`_
   If true, disk space is used to store the vectors
 
 
-`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L44>`_
+`distributed_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L74>`_
   If true, use the distributed algorithm
 
 
@@ -189,17 +143,7 @@ Documentation
   Select all the determinants with the lowest energy as a starting point.
 
 
-`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
+`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L15>`_
-  Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
-  .br
-  n : number of determinants
-  .br
-  H_jj : array of <j|H|j>
-  .br
-  S2_jj : array of <j|S^2|j>
-
-
-`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
   Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
   .br
   Assumes that the determinants are in psi_det
@@ -207,47 +151,43 @@ Documentation
   istart, iend, ishift, istep are used in ZMQ parallelization.
 
 
-`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L65>`_
+`h_s2_u_0_nstates_openmp_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L69>`_
   Computes v_t = H|u_t> and s_t = S^2 |u_t>
   .br
   Default should be 1,N_det,0,1
 
 
-`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L3>`_
+`h_s2_u_0_nstates_openmp_work_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_458#L3>`_
   Computes v_t = H|u_t> and s_t = S^2 |u_t>
   .br
   Default should be 1,N_det,0,1
 
 
-`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L357>`_
+`h_s2_u_0_nstates_openmp_work_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_458#L357>`_
   Computes v_t = H|u_t> and s_t = S^2 |u_t>
   .br
   Default should be 1,N_det,0,1
 
 
-`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L711>`_
+`h_s2_u_0_nstates_openmp_work_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_458#L711>`_
   Computes v_t = H|u_t> and s_t = S^2 |u_t>
   .br
   Default should be 1,N_det,0,1
 
 
-`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1065>`_
+`h_s2_u_0_nstates_openmp_work_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_458#L1065>`_
   Computes v_t = H|u_t> and s_t = S^2 |u_t>
   .br
   Default should be 1,N_det,0,1
 
 
-`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_454#L1419>`_
+`h_s2_u_0_nstates_openmp_work_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f_template_458#L1419>`_
   Computes v_t = H|u_t> and s_t = S^2 |u_t>
   .br
   Default should be 1,N_det,0,1
 
 
-`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
+`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L260>`_
-  Undocumented
-
-
-`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
   Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
   .br
   n : number of determinants
@@ -257,23 +197,18 @@ Documentation
   S2_jj : array of <j|S^2|j>
 
 
-`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
+`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L142>`_
-  Computes v_0 = H|u_0>
-  .br
-  n : number of determinants
-  .br
-  H_jj : array of <j|H|j>
-  .br
-
-
-`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
   Number of states to consider during the Davdison diagonalization
 
 
-`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L418>`_
+`nthreads_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L396>`_
   Number of threads for Davdison
 
 
+`print_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_energy.irp.f#L1>`_
+  Undocumented
+
+
 `print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
   Undocumented
 
@@ -286,37 +221,41 @@ Documentation
   Energy of the current wave function
 
 
-`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
+`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L168>`_
-  Undocumented
-
-
-`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
   Uncodumented : TODO
 
 
-`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
+`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L98>`_
   Uncodumented : TODO
 
 
-`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
+`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L69>`_
   Uncodumented : TODO
 
 
-`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
+`state_following <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L40>`_
   If true, the states are re-ordered to match the input states
 
 
-`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
+`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L26>`_
   Uncodumented : TODO
 
 
-`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L63>`_
+`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L108>`_
   Thresholds of Davidson's algorithm
 
 
-`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L447>`_
+`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L446>`_
   Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
   .br
   n : number of determinants
   .br
 
+
+`zmq_get_n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L445>`_
+  Get N_states_diag from the qp_run scheduler
+
+
+`zmq_put_n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L411>`_
+  Put N_states_diag on the qp_run scheduler
+

src/Electrons/README.rst

@@ -44,7 +44,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L25>`_
+`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L40>`_
   Numbers of electrons alpha ("up")
 
 

src/Ezfio_files/README.rst

@@ -170,6 +170,16 @@ Documentation
   Write a time stamp in the output for chronological reconstruction
 
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `MPI <http://github.com/LCPQ/quantum_package/tree/master/src/MPI>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
@@ -181,7 +191,7 @@ Documentation
   variable if it is set, or as the 1st argument of the command line.
 
 
-`ezfio_work_dir <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L34>`_
+`ezfio_work_dir <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L36>`_
   EZFIO/work/
 
 
@@ -199,86 +209,26 @@ Documentation
   .br
 
 
-output_ao_basis
-  Output file for AO_Basis
-
-
-output_bitmask
-  Output file for Bitmask
-
-
 `output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
   Initial CPU and wall times when printing in the output files
 
 
-output_davidson
-  Output file for Davidson
-
-
-output_determinants
-  Output file for Determinants
-
-
-output_electrons
-  Output file for Electrons
-
-
-output_ezfio_files
-  Output file for Ezfio_files
-
-
-output_hartree_fock
-  Output file for Hartree_Fock
-
-
-output_integrals_bielec
-  Output file for Integrals_Bielec
-
-
-output_integrals_monoelec
-  Output file for Integrals_Monoelec
-
-
-output_mo_basis
-  Output file for MO_Basis
-
-
-output_moguess
-  Output file for MOGuess
-
-
-output_nuclei
-  Output file for Nuclei
-
-
-output_pseudo
-  Output file for Pseudo
-
-
-output_utils
-  Output file for Utils
-
-
 `output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L1>`_
   Initial CPU and wall times when printing in the output files
 
 
-output_zmq
+`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L67>`_
-  Output file for ZMQ
-
-
-`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
   Write an logical value in output
 
 
-`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L58>`_
+`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L31>`_
   Write a double precision value in output
 
 
-`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L73>`_
+`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L49>`_
   Write an integer value in output
 
 
-`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L42>`_
+`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L12>`_
   Write a time stamp in the output for chronological reconstruction
 

src/FourIdx/README.rst

@@ -4,3 +4,70 @@ FourIdx
 
 Four-index transformation.
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `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.
+
+
+`four_idx_collector <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_zmq.irp.f#L212>`_
+  Undocumented
+
+
+`four_idx_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_zmq.irp.f#L243>`_
+  Undocumented
+
+
+`four_idx_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_zmq.irp.f#L303>`_
+  Undocumented
+
+
+`four_index_transform <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index.irp.f#L1>`_
+  Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
+  C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
+  Loops run over *_start->*_end
+
+
+`four_index_transform_block <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_block.irp.f#L1>`_
+  Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
+  C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
+  Loops run over *_start->*_end
+
+
+`four_index_transform_slave <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_zmq.irp.f#L141>`_
+  Undocumented
+
+
+`four_index_transform_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_zmq.irp.f#L130>`_
+  Computes a buffer of integrals. i is the ID of the current thread.
+
+
+`four_index_transform_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_zmq.irp.f#L120>`_
+  Computes a buffer of integrals. i is the ID of the current thread.
+
+
+`four_index_transform_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_slave.irp.f#L1>`_
+  Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
+  C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
+  Loops run over *_start->*_end
+
+
+`four_index_transform_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_zmq.irp.f#L1>`_
+  Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
+  C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
+  Loops run over *_start->*_end
+
+
+`nthreads_four_idx <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx/four_index_zmq.irp.f#L196>`_
+  Number of threads for 4-index transformation
+

src/Integrals_Bielec/README.rst

@@ -38,6 +38,7 @@ Needed Modules
 * `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
 * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
 * `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
+* `FourIdx <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx>`_
 
 Documentation
 =============
@@ -45,15 +46,15 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L174>`_
+`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L199>`_
   Adds integrals to tha MO map according to some bitmask
 
 
-`add_integrals_to_map_no_exit_34 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L795>`_
+`add_integrals_to_map_no_exit_34 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L814>`_
   Adds integrals to tha MO map according to some bitmask
 
 
-`add_integrals_to_map_three_indices <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L480>`_
+`add_integrals_to_map_three_indices <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L502>`_
   Adds integrals to tha MO map according to some bitmask
 
 
@@ -62,7 +63,7 @@ Documentation
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
 
-`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L418>`_
+`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L424>`_
   Needed to compute Schwartz inequalities
 
 
@@ -76,7 +77,7 @@ Documentation
   i(r1) j(r2) 1/r12 k(r1) l(r2)
 
 
-`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
+`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L139>`_
   Collects results from the AO integral calculation
 
 
@@ -108,7 +109,7 @@ Documentation
   AO integrals
 
 
-`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L25>`_
+`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L40>`_
   If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
 
 
@@ -136,11 +137,11 @@ Documentation
   Undocumented
 
 
-`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L274>`_
+`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L273>`_
   Frees the memory of the AO map
 
 
-`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1370>`_
+`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1372>`_
   Frees the memory of the MO map
 
 
@@ -148,7 +149,7 @@ Documentation
   Compute AO 1/r12 integrals for all i and fixed j,k,l
 
 
-`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1178>`_
+`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1156>`_
   Parallel client for AO integrals
 
 
@@ -156,23 +157,23 @@ Documentation
   Read/Write AO integrals from/to disk [ Write | Read | None ]
 
 
-`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L44>`_
+`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L74>`_
   Read/Write MO integrals from/to disk [ Write | Read | None ]
 
 
-`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L63>`_
+`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L108>`_
   Compute integrals on the fly
 
 
-`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L3>`_
+`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_729#L3>`_
   Save to disk the $ao integrals
 
 
-`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L137>`_
+`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_729#L140>`_
   Save to disk the $ao integrals
 
 
-`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L581>`_
+`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L585>`_
   ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
   primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
   primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
@@ -184,21 +185,21 @@ Documentation
   4-index transformation from AO to MO integrals
 
 
-`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L29>`_
+`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L20>`_
   Gauss-Legendre
 
 
-`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L10>`_
+`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L1>`_
   t_w(i,1,k) = w(i)
   t_w(i,2,k) = t(i)
 
 
-`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L11>`_
+`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L2>`_
   t_w(i,1,k) = w(i)
   t_w(i,2,k) = t(i)
 
 
-`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L443>`_
+`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L449>`_
   Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
 
 
@@ -206,162 +207,162 @@ Documentation
   Gets one AO bi-electronic integral from the AO map
 
 
-`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L195>`_
+`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L194>`_
   Gets multiple AO bi-electronic integral from the AO map .
   All i are retrieved for j,k,l fixed.
 
 
-`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
+`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L222>`_
   Gets multiple AO bi-electronic integral from the AO map .
   All non-zero i are retrieved for j,k,l fixed.
 
 
-`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L265>`_
+`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
   Returns the number of elements in the AO map
 
 
-`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L375>`_
+`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L383>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L421>`_
+`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L430>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i for j,k,l fixed.
 
 
-`get_mo_bielec_integrals_coulomb_ii <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L506>`_
+`get_mo_bielec_integrals_coulomb_ii <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L515>`_
   Returns multiple integrals <ki|li>
   k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
   for k,l fixed.
 
 
-`get_mo_bielec_integrals_exch_ii <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L539>`_
+`get_mo_bielec_integrals_exch_ii <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L548>`_
   Returns multiple integrals <ki|il>
   k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1)
   for k,l fixed.
 
 
-`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L452>`_
+`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L461>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i(1)j(2) 1/r12 k(1)l(2)
   i, j for k,l fixed.
 
 
-`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L573>`_
+`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L582>`_
   Return the number of elements in the MO map
 
 
-`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L795>`_
+`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L788>`_
   subroutine that returns the explicit polynom in term of the "t"
   variable of the following polynomw :
   I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
 
 
-`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L714>`_
+`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L713>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L858>`_
+`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L851>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L978>`_
+`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L966>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1032>`_
+`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1017>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L892>`_
+`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L885>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L750>`_
+`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L746>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1094>`_
+`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1075>`_
   recursive function involved in the bielectronic integral
 
 
-`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L300>`_
+`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
   Create new entry into AO map
 
 
-`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L314>`_
+`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L313>`_
   Create new entry into MO map, or accumulate in an existing entry
 
 
-`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L638>`_
+`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L642>`_
   calculate the integral of the polynom ::
   I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
   between ( 0 ; 1)
 
 
-`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L89>`_
+`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_729#L92>`_
   Read from disk the $ao integrals
 
 
-`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_717#L223>`_
+`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_729#L229>`_
   Read from disk the $ao integrals
 
 
-`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L407>`_
+`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L416>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1342>`_
+`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1344>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1344>`_
+`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1346>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1061>`_
+`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1077>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1343>`_
+`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1345>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1060>`_
+`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1076>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1059>`_
+`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1075>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_vv_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1194>`_
+`mo_bielec_integral_vv_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1203>`_
   mo_bielec_integral_vv_from_ao(i,j) = J_ij
   mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij
   but only for the virtual orbitals
 
 
-`mo_bielec_integral_vv_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1193>`_
+`mo_bielec_integral_vv_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1202>`_
   mo_bielec_integral_vv_from_ao(i,j) = J_ij
   mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij
   but only for the virtual orbitals
 
 
-`mo_bielec_integral_vv_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1192>`_
+`mo_bielec_integral_vv_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1201>`_
   mo_bielec_integral_vv_from_ao(i,j) = J_ij
   mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij
@@ -376,49 +377,53 @@ Documentation
   Computes an unique index for i,j,k,l integrals
 
 
-`mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L341>`_
+`mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L344>`_
   Cache of MO integrals for fast access
 
 
-`mo_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L331>`_
+`mo_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L330>`_
   Min and max values of the MOs for which the integrals are in the cache
 
 
-`mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L330>`_
+`mo_integrals_cache_max_8 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L332>`_
   Min and max values of the MOs for which the integrals are in the cache
 
 
-`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L287>`_
+`mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L329>`_
+  Min and max values of the MOs for which the integrals are in the cache
+
+
+`mo_integrals_cache_min_8 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L331>`_
+  Min and max values of the MOs for which the integrals are in the cache
+
+
+`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L286>`_
   MO integrals
 
 
-`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L120>`_
+`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L210>`_
   If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
 
 
-`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L1>`_
+`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L774>`_
-  Aligned n_pt_max_integrals
-
-
-`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L781>`_
   Returns the upper boundary of the degree of the polynomial involved in the
   bielctronic integral :
   Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
 
 
-`no_ivvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L101>`_
+`no_ivvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L176>`_
   Can be switched on only if  no_vvvv_integrals  is True, then do not computes the integrals having 3 virtual index and 1 belonging to the core inactive active orbitals
 
 
-`no_vvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L82>`_
+`no_vvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L142>`_
   Can be switched on only if  no_vvvv_integrals  is True, then do not computes the integrals having 3 virtual orbitals
 
 
-`no_vvvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L139>`_
+`no_vvvv_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L244>`_
   If True, computes all integrals except for the integrals having 4 virtual index
 
 
-`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1382>`_
+`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L1384>`_
   Undocumented
 
 
@@ -438,11 +443,11 @@ Documentation
   One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
 
 
-`set_integrals_exchange_jj_into_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L152>`_
+`set_integrals_exchange_jj_into_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L177>`_
   Undocumented
 
 
-`set_integrals_jj_into_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L130>`_
+`set_integrals_jj_into_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L155>`_
   Undocumented
 
 

src/Integrals_Monoelec/README.rst

@@ -47,43 +47,43 @@ Documentation
   {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
 
 
-`ao_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L148>`_
+`ao_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L142>`_
   array of the integrals of AO_i * d/dx  AO_j
   array of the integrals of AO_i * d/dy  AO_j
   array of the integrals of AO_i * d/dz  AO_j
 
 
-`ao_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L149>`_
+`ao_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L143>`_
   array of the integrals of AO_i * d/dx  AO_j
   array of the integrals of AO_i * d/dy  AO_j
   array of the integrals of AO_i * d/dz  AO_j
 
 
-`ao_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L150>`_
+`ao_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L144>`_
   array of the integrals of AO_i * d/dx  AO_j
   array of the integrals of AO_i * d/dy  AO_j
   array of the integrals of AO_i * d/dz  AO_j
 
 
-`ao_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L75>`_
+`ao_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L72>`_
   array of the integrals of AO_i * x AO_j
   array of the integrals of AO_i * y AO_j
   array of the integrals of AO_i * z AO_j
 
 
-`ao_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L76>`_
+`ao_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L73>`_
   array of the integrals of AO_i * x AO_j
   array of the integrals of AO_i * y AO_j
   array of the integrals of AO_i * z AO_j
 
 
-`ao_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L77>`_
+`ao_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L74>`_
   array of the integrals of AO_i * x AO_j
   array of the integrals of AO_i * y AO_j
   array of the integrals of AO_i * z AO_j
 
 
-`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L125>`_
+`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L122>`_
   array of the priminitve basis kinetic integrals
   \langle \chi_i |\hat{T}| \chi_j \rangle
 
@@ -102,7 +102,7 @@ Documentation
   interaction nuclear electron
 
 
-`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L83>`_
+`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L85>`_
   ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
   where Rk is the geometry of the kth atom
 
@@ -115,7 +115,7 @@ Documentation
   Local pseudo-potential
 
 
-`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L131>`_
+`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L139>`_
   Local pseudo-potential
 
 
@@ -141,7 +141,7 @@ Documentation
   Undocumented
 
 
-`disk_access_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L25>`_
+`disk_access_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L40>`_
   Read/Write AO one-electron integrals from/to disk [ Write | Read | None ]
 
 
@@ -153,19 +153,19 @@ Documentation
   Undocumented
 
 
-`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L228>`_
+`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L230>`_
   Undocumented
 
 
-`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L356>`_
+`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_
   Undocumented
 
 
-`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L427>`_
+`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_
   Undocumented
 
 
-`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L498>`_
+`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_
   Undocumented
 
 
@@ -227,7 +227,7 @@ Documentation
   array of the integrals of MO_i * z^2 MO_j
 
 
-`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L148>`_
+`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L150>`_
   Undocumented
 
 
@@ -235,51 +235,51 @@ Documentation
   Undocumented
 
 
-`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L365>`_
+`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L356>`_
   Undocumented
 
 
-`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L318>`_
+`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L309>`_
   Undocumented
 
 
-`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L265>`_
+`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L256>`_
   Undocumented
 
 
-`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L380>`_
+`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L371>`_
   Undocumented
 
 
-`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L226>`_
+`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L217>`_
   Undocumented
 
 
-`power <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L310>`_
+`power <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L301>`_
   Undocumented
 
 
-`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L233>`_
+`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L241>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L251>`_
+`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L259>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L232>`_
+`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L240>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L250>`_
+`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L258>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
+`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L239>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
+`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L257>`_
   Transposed arrays for pseudopotentials
 
 
@@ -299,23 +299,23 @@ Documentation
   Undocumented
 
 
-`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L479>`_
+`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
   Undocumented
 
 
-`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L543>`_
+`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
   Undocumented
 
 
-`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L527>`_
+`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_
   Undocumented
 
 
-`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L556>`_
+`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_
   Undocumented
 
 
-`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L572>`_
+`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_
   Undocumented
 
 

src/MOGuess/README.rst

@@ -47,7 +47,7 @@ Documentation
   supposed to be the Identity
 
 
-`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
+`h_core_guess_prog <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
   Produce `H_core` MO orbital
   output:  mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
 

src/MO_Basis/README.rst

@@ -78,7 +78,7 @@ Documentation
   AO overlap matrix in the spherical basis set
 
 
-`ao_ortho_cano_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L278>`_
+`ao_ortho_cano_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L329>`_
   Transform A from the AO basis to the orthogonal AO basis
   .br
   C^(-1).A_ao.Ct^(-1)
@@ -105,10 +105,10 @@ Documentation
   Expected to be the Identity
 
 
-`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L156>`_
+`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L213>`_
   Transform A from the AO basis to the MO basis
   .br
-  C.A_ao.Ct
+  Ct.A_ao.C
 
 
 `cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L1>`_
@@ -127,15 +127,15 @@ Documentation
   .br
 
 
-`give_all_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L271>`_
+`give_all_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L276>`_
   Undocumented
 
 
-`give_specific_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L278>`_
+`give_specific_mos_at_r <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L283>`_
   Undocumented
 
 
-`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L244>`_
+`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L295>`_
   subroutine that rotates the jth MO with the kth MO
   to give two new MO's that are
   '+' = 1/sqrt(2) (|j> + |k>)
@@ -148,11 +148,11 @@ Documentation
   Undocumented
 
 
-`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L150>`_
+`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L155>`_
   Undocumented
 
 
-`mo_as_svd_vectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L103>`_
+`mo_as_svd_vectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L108>`_
   Undocumented
 
 
@@ -160,29 +160,33 @@ Documentation
   Core|Inactive|Active|Virtual|Deleted
 
 
-`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L29>`_
+`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L57>`_
   Molecular orbital coefficients on AO basis set
   mo_coef(i,j) = coefficient of the ith ao on the jth mo
   mo_label : Label characterizing the MOS (local, canonical, natural, etc)
 
 
-`mo_coef_in_ao_ortho_basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L71>`_
+`mo_coef_in_ao_ortho_basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L105>`_
   MO coefficients in orthogonalized AO basis
   .br
   C^(-1).C_mo
 
 
-`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L103>`_
+`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L150>`_
   Molecular orbital coefficients on AO basis set
 
 
-`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L85>`_
+`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L119>`_
   Molecular orbital coefficients on AO basis set
   mo_coef(i,j) = coefficient of the ith ao on the jth mo
   mo_label : Label characterizing the MOS (local, canonical, natural, etc)
 
 
-`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L134>`_
+`mo_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L38>`_
+  mo_tot_num without the highest deleted MOs
+
+
+`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L178>`_
   MO occupation numbers
 
 
@@ -190,37 +194,30 @@ Documentation
   Undocumented
 
 
-`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L232>`_
+`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L237>`_
   Undocumented
 
 
-`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L184>`_
+`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L241>`_
   Transform A from the MO basis to the AO basis
   .br
   (S.C).A_mo.(S.C)t
 
 
-`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L218>`_
+`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L268>`_
   Transform A from the MO basis to the S^-1 AO basis
+  Useful for density matrix
 
 
 `mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L1>`_
-  Total number of molecular orbitals and the size of the keys corresponding
+  Number of MOs
-
-
-`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L19>`_
-  Aligned variable for dimensioning of arrays
 
 
 `permut_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mo_permutation.irp.f#L1>`_
   Undocumented
 
 
-`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/print_mo_in_space.irp.f#L1>`_
+`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L165>`_
-  Undocumented
-
-
-`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L121>`_
   Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
 
 

src/MPI/README.rst

@@ -2,11 +2,36 @@
 MPI
 ===
 
-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.
+
+
+`broadcast_chunks_double <http://github.com/LCPQ/quantum_package/tree/master/src/MPI/mpi.irp.f_template_92#L3>`_
+  Broadcast with chunks of ~2GB
+
+
+`broadcast_chunks_integer <http://github.com/LCPQ/quantum_package/tree/master/src/MPI/mpi.irp.f_template_92#L27>`_
+  Broadcast with chunks of ~2GB
+
+
+`broadcast_chunks_integer8 <http://github.com/LCPQ/quantum_package/tree/master/src/MPI/mpi.irp.f_template_92#L51>`_
+  Broadcast with chunks of ~2GB
+
+
+`mpi_initialized <http://github.com/LCPQ/quantum_package/tree/master/src/MPI/mpi.irp.f#L1>`_
+  Always true. Initialized MPI
+
+
+`mpi_master <http://github.com/LCPQ/quantum_package/tree/master/src/MPI/mpi.irp.f#L52>`_
+  If true, rank is zero
+
+
+`mpi_rank <http://github.com/LCPQ/quantum_package/tree/master/src/MPI/mpi.irp.f#L19>`_
+  Rank of MPI process and number of MPI processes
+
+
+`mpi_size <http://github.com/LCPQ/quantum_package/tree/master/src/MPI/mpi.irp.f#L20>`_
+  Rank of MPI process and number of MPI processes
+

src/Nuclei/README.rst

@@ -34,73 +34,89 @@ Documentation
 .. by the `update_README.py` script.
 
 
+`center_of_mass <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L246>`_
+  Center of mass of the molecule
+
+
 `disk_access_nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
   Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
 
 
-`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L191>`_
+`element_mass <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L206>`_
   Array of the name of element, sorted by nuclear charge (integer)
 
 
-`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L44>`_
+`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L205>`_
+  Array of the name of element, sorted by nuclear charge (integer)
+
+
+`inertia_tensor <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/inertia.irp.f#L1>`_
+  Inertia tensor
+
+
+`inertia_tensor_eigenvalues <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/inertia.irp.f#L22>`_
+  Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
+
+
+`inertia_tensor_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/inertia.irp.f#L21>`_
+  Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
+
+
+`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L74>`_
   Nuclear charges
 
 
-`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L12>`_
+`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
   Nuclear coordinates in the format (:, {x,y,z})
 
 
-`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L67>`_
+`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L69>`_
   Transposed array of nucl_coord
 
 
-`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L86>`_
+`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L88>`_
   nucl_dist     : Nucleus-nucleus distances
   nucl_dist_2   : Nucleus-nucleus distances squared
   nucl_dist_vec : Nucleus-nucleus distances vectors
 
 
-`nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L82>`_
+`nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L84>`_
   nucl_dist     : Nucleus-nucleus distances
   nucl_dist_2   : Nucleus-nucleus distances squared
   nucl_dist_vec : Nucleus-nucleus distances vectors
 
 
-`nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L83>`_
+`nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L85>`_
   nucl_dist     : Nucleus-nucleus distances
   nucl_dist_2   : Nucleus-nucleus distances squared
   nucl_dist_vec : Nucleus-nucleus distances vectors
 
 
-`nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L84>`_
+`nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L86>`_
   nucl_dist     : Nucleus-nucleus distances
   nucl_dist_2   : Nucleus-nucleus distances squared
   nucl_dist_vec : Nucleus-nucleus distances vectors
 
 
-`nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L85>`_
+`nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L87>`_
   nucl_dist     : Nucleus-nucleus distances
   nucl_dist_2   : Nucleus-nucleus distances squared
   nucl_dist_vec : Nucleus-nucleus distances vectors
 
 
-`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L64>`_
+`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L109>`_
   Nuclear labels
 
 
-`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L25>`_
+`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L40>`_
   Number of nuclei
 
 
-`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
+`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L142>`_
-  Number of nuclei algined
-
-
-`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L144>`_
   Nuclear repulsion energy
 
 
-`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L128>`_
+`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L126>`_
   Centroid of the positive charges
 
 

src/Pseudo/README.rst

@@ -28,19 +28,19 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L241>`_
+`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L421>`_
   Using pseudo potential integral or not
 
 
-`nucl_charge_remove <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L45>`_
+`nucl_charge_remove <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L75>`_
   Nuclear charges removed
 
 
-`pseudo_dz_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L202>`_
+`pseudo_dz_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L352>`_
   test
 
 
-`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L105>`_
+`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L180>`_
   test
 
 
@@ -48,34 +48,34 @@ Documentation
   R_maxof the QMC grid
 
 
-`pseudo_grid_size <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L163>`_
+`pseudo_grid_size <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L283>`_
   Nb of points of the QMC grid
 
 
-`pseudo_klocmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L125>`_
+`pseudo_klocmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L215>`_
   test
 
 
-`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L222>`_
+`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L387>`_
   test
 
 
-`pseudo_lmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L144>`_
+`pseudo_lmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L249>`_
   test
 
 
-`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L85>`_
+`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L145>`_
   test
 
 
-`pseudo_n_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L182>`_
+`pseudo_n_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L317>`_
   test
 
 
-`pseudo_v_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L25>`_
+`pseudo_v_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L40>`_
   test
 
 
-`pseudo_v_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L65>`_
+`pseudo_v_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L110>`_
   test
 

src/Utils/README.rst

@@ -10,33 +10,29 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L252>`_
+`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L251>`_
   Undocumented
 
 
-`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L306>`_
+`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L302>`_
   Add two polynomials
   D(t) =! D(t) +( B(t)+C(t))
 
 
-`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L334>`_
+`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L330>`_
   Add a polynomial multiplied by a constant
   D(t) =! D(t) +( cst * B(t))
 
 
-`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L367>`_
-  Compute 1st dimension such that it is aligned for vectorization.
-
-
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L372>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L355>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L340>`_
   Undocumented
 
 
-`b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L257>`_
+`b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L256>`_
   Undocumented
 
 
@@ -55,23 +51,23 @@ Documentation
   Binomial coefficients
 
 
-`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L136>`_
+`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L122>`_
   Undocumented
 
 
-`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L153>`_
+`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L139>`_
   n!!
 
 
-`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
+`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L183>`_
   n!!
 
 
-`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L231>`_
+`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L217>`_
   n!!
 
 
-`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L243>`_
+`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L242>`_
   Undocumented
 
 
@@ -102,54 +98,58 @@ Documentation
   Transpose input matrix A into output matrix B
 
 
-`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
+`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L104>`_
   Undocumented
 
 
-`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L408>`_
+`extrapolate_data <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/extrapolation.irp.f#L1>`_
+  Extrapolate the data to the FCI limit
+
+
+`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L404>`_
   function that calculates the following integral
   \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
 
 
-`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L63>`_
+`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L49>`_
   n!
 
 
-`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L123>`_
+`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L109>`_
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L353>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L348>`_
   Find A.C = B
 
 
-`gammln <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L271>`_
+`gammln <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L270>`_
   Undocumented
 
 
-`gammp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L133>`_
+`gammp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L132>`_
   Undocumented
 
 
-`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L184>`_
+`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L181>`_
   Gaussian product in 1D.
   e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
 
 
-`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L226>`_
+`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L223>`_
   Gaussian product in 1D.
   e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
 
 
-`gcf <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L211>`_
+`gcf <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L210>`_
   Undocumented
 
 
-`get_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L271>`_
+`get_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L266>`_
   Returns the inverse of the square matrix A
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L299>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L294>`_
   Find C = A^-1
 
 
@@ -162,7 +162,7 @@ Documentation
   * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
 
 
-`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L122>`_
+`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L119>`_
   Transforms the product of
   (x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
   exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama
@@ -180,7 +180,7 @@ Documentation
   fact_k  (x-x_P)^iorder(1)  (y-y_P)^iorder(2)  (z-z_P)^iorder(3) exp(-p(r-P)^2)
 
 
-`gser <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L167>`_
+`gser <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L166>`_
   Undocumented
 
 
@@ -254,7 +254,7 @@ Documentation
   to be in integer*8 format
 
 
-`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L540>`_
+`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L536>`_
   Hermite polynomial
 
 
@@ -385,7 +385,7 @@ Documentation
   to be in integer*8 format
 
 
-`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L262>`_
+`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L248>`_
   1/i
 
 
@@ -421,7 +421,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L451>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L446>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -432,7 +432,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L519>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L514>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -443,7 +443,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L384>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L379>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -454,7 +454,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L580>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -465,11 +465,11 @@ Documentation
   .br
 
 
-`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L91>`_
+`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L77>`_
   n!
 
 
-`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L379>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L364>`_
   Transform to lower case
 
 
@@ -481,11 +481,11 @@ Documentation
   Undocumented
 
 
-`matrix_vector_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L666>`_
+`matrix_vector_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L661>`_
   performs u1 =! performs u1 +( u0 * matrix)
 
 
-`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
+`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L261>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
 
@@ -494,12 +494,11 @@ Documentation
   Number of points needed for the angular integral
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L332>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L318>`_
   Normalizes vector u
-  u is expected to be aligned in memory.
 
 
-`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L288>`_
+`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L274>`_
   Number of current OpenMP threads
 
 
@@ -521,7 +520,7 @@ Documentation
   .br
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L187>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L182>`_
   Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
@@ -539,7 +538,7 @@ Documentation
   .br
 
 
-`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
+`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L123>`_
   Orthogonalization using Q.R factorization
   .br
   A : matrix to orthogonalize
@@ -552,7 +551,7 @@ Documentation
   .br
 
 
-`ortho_qr_unblocked <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L160>`_
+`ortho_qr_unblocked <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L155>`_
   Orthogonalization using Q.R factorization
   .br
   A : matrix to orthogonalize
@@ -667,34 +666,34 @@ Documentation
   Undocumented
 
 
-`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L363>`_
+`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L359>`_
   Recenter two polynomials
 
 
-`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L436>`_
+`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L432>`_
   .. math::
   .br
   \int_0^1 dx \exp(-p x^2) x^n
   .br
 
 
-`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L596>`_
+`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L592>`_
   Standard version of rint
 
 
-`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L565>`_
+`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L561>`_
   Version of rint for large values of n
 
 
-`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L484>`_
+`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L480>`_
   Needed for the calculation of two-electron integrals.
 
 
-`rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L47>`_
+`rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L46>`_
   Undocumented
 
 
-`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L31>`_
+`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L30>`_
   Undocumented
 
 
@@ -718,7 +717,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L642>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L637>`_
   Undocumented
 
 
@@ -775,15 +774,15 @@ Documentation
   Transpose input matrix A into output matrix B
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L318>`_
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
   Compute <u|u>
 
 
-`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
+`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L290>`_
   Compute <u|v>
 
 
-`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L273>`_
+`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L259>`_
   The equivalent of cpu_time, but for the wall time.
 
 
@@ -793,6 +792,6 @@ Documentation
   Note that theta and phi are in DEGREES !!
 
 
-`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L248>`_
+`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L234>`_
   Write the last git commit in file iunit.
 

src/ZMQ/README.rst

@@ -21,75 +21,71 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L704>`_
+`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L739>`_
   Get a task from the task server
 
 
-`add_task_to_taskserver_recv <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L761>`_
+`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L646>`_
-  Get a task from the task server
-
-
-`add_task_to_taskserver_send <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L736>`_
-  Get a task from the task server
-
-
-`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L621>`_
   Connect to the task server and obtain the worker ID
 
 
-`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L664>`_
+`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L694>`_
   Disconnect from the task server
 
 
-`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L583>`_
+`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L597>`_
   End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
 
 
-`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L424>`_
+`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L434>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L444>`_
+`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L454>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L470>`_
+`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L480>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L404>`_
+`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L414>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L890>`_
+`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L1007>`_
   Terminate the socket from the application to qp_run
 
 
-`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L836>`_
+`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L871>`_
   Get a task from the task server
 
 
-`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L506>`_
+`get_tasks_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L933>`_
+  Get multiple tasks from the task server
+
+
+`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L516>`_
   Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
 
 
-`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L161>`_
+`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L169>`_
   Socket on which the collector and the main communicate
 
 
-`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L221>`_
+`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L229>`_
   Socket on which the results are sent. If thread is 1, use inproc
 
 
-`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L300>`_
+`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L310>`_
   Socket on which the results are sent. If thread is 1, use inproc
 
 
-`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L363>`_
+`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L373>`_
   Socket to read the state published by the Task server
 
 
-`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L123>`_
+`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L131>`_
   Socket on which the qp_run process replies
 
 
@@ -98,32 +94,36 @@ Documentation
   Example : tcp://130.120.229.139:12345
 
 
-`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L64>`_
+`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L68>`_
   Socket which pulls the results (2)
 
 
-`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L81>`_
+`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L85>`_
   Address of the master qp_run socket
   Example : tcp://130.120.229.139:12345
 
 
-`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L807>`_
+`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L799>`_
   Get a task from the task server
 
 
-`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L955>`_
+`tasks_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L830>`_
+  Get a task from the task server
+
+
+`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L1111>`_
   Undocumented
 
 
-`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L979>`_
+`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L1135>`_
   Wait for the ZMQ state to be ready
 
 
-`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L1007>`_
+`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L1163>`_
   Wait for the ZMQ state to be ready
 
 
-`zmq_abort <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L780>`_
+`zmq_abort <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L771>`_
   Aborts a running parallel computation
 
 
@@ -131,16 +131,25 @@ Documentation
   Context for the ZeroMQ library
 
 
-`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L913>`_
+`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L1030>`_
   When a task is done, it has to be removed from the list of tasks on the qp_run
   queue. This guarantees that the results have been received in the pull.
 
 
+`zmq_delete_tasks <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L1067>`_
+  When a task is done, it has to be removed from the list of tasks on the qp_run
+  queue. This guarantees that the results have been received in the pull.
+
+
+`zmq_get_dvector <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/put_get.irp.f#L39>`_
+  Get psi_coef from the qp_run scheduler
+
+
 `zmq_lock <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L5>`_
   Context for the ZeroMQ library
 
 
-`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L110>`_
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L118>`_
   Return the value of the ZMQ port from the corresponding integer
 
 
@@ -149,34 +158,38 @@ Documentation
   Example : tcp://130.120.229.139:12345
 
 
-`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L553>`_
+`zmq_put_dvector <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/put_get.irp.f#L1>`_
+  Put the X vector on the qp_run scheduler
+
+
+`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L568>`_
   Set the job to Running in QP-run
 
 
-`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L42>`_
+`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L46>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L44>`_
+`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L48>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L41>`_
+`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
+`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L49>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L43>`_
+`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L47>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L46>`_
+`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L50>`_
   Socket which pulls the results (2)
 
 
-`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L498>`_
+`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L508>`_
   Threads executing work through the ZeroMQ interface