LCPQ
/
quantum_package
mirror of https://github.com/LCPQ/quantum_package
10
0
Fork 0
Code Issues Releases Wiki Activity

Fixed EZFIO

This commit is contained in:
Anthony Scemama 2019-02-05 21:59:26 +01:00
parent c669730999
commit 87109fb96b
34 changed files with 4805 additions and 1617 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
configure vendored
View File

@ -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"))

75
plugins/All_singles/README.rst
View File

@ -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.

335
plugins/CAS_SD_ZMQ/README.rst
View File

@ -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

44
plugins/Full_CI/README.rst
View File

@ -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

205
plugins/Full_CI_ZMQ/README.rst
View File

@ -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>`_
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>`_
`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L33>`_
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>`_
Undocumented
`merge_selection_buffers <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L50>`_
`merge_selection_buffers <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L52>`_
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

6
plugins/Generators_full/README.rst
View File

@ -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

46
plugins/Hartree_Fock/README.rst
View File

@ -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

532
plugins/MRCC_Utils/README.rst
View File

File diff suppressed because it is too large Load Diff

1404
plugins/MRPT_Utils/README.rst
View File

File diff suppressed because it is too large Load Diff

127
plugins/Perturbation/README.rst
View File

@ -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>`_
If true, compute the PT2 at the end of the selection
`correlation_energy_ratio_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L40>`_
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

105
plugins/Properties/README.rst
View File

@ -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

16
plugins/Psiref_CAS/README.rst
View File

@ -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

331
plugins/Psiref_Utils/README.rst
View File

@ -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>`_
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_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L367>`_
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.

20
plugins/Selectors_CASSD/README.rst
View File

@ -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.

1086
plugins/Selectors_Utils/README.rst
View File

File diff suppressed because it is too large Load Diff

153
plugins/Selectors_full/README.rst
View File

@ -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>`_
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>`_
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
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>`_
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>`_
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L27>`_
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

141
plugins/Selectors_no_sorted/README.rst
View File

@ -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>`_
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>`_
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L3>`_
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>`_
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>`_
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L19>`_
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

360
plugins/mrcepa0/README.rst
View File

@ -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

76
src/AO_Basis/README.rst
View File

@ -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>`_
Undocumented
`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_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
max number of primitives
`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

84
src/Bitmask/README.rst
View File

@ -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

133
src/Davidson/README.rst
View File

@ -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>`_
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>`_
`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
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>`_
Undocumented
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L260>`_
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>`_
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>`_
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L142>`_
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>`_
Undocumented
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L168>`_
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

423
src/Determinants/README.rst
View File

File diff suppressed because it is too large Load Diff

2
src/Electrons/README.rst
View File

@ -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")

80
src/Ezfio_files/README.rst
View File

@ -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
Output file for ZMQ
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L67>`_
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

67
src/FourIdx/README.rst
View File

@ -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

137
src/Integrals_Bielec/README.rst
View File

@ -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>`_
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>`_
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L774>`_
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

64
src/Integrals_Monoelec/README.rst
View File

@ -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

2
src/MOGuess/README.rst
View File

@ -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

49
src/MO_Basis/README.rst
View File

@ -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
`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
Number of MOs
`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>`_
Undocumented
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L121>`_
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L165>`_
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.

33
src/MPI/README.rst
View File

@ -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

50
src/Nuclei/README.rst
View File

@ -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>`_
Number of nuclei algined
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L144>`_
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L142>`_
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

24
src/Pseudo/README.rst
View File

@ -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

113
src/Utils/README.rst
View File

@ -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>`_
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_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L367>`_
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.

95
src/ZMQ/README.rst
View File

@ -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>`_
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_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L646>`_
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