mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Fixed EZFIO
This commit is contained in:
parent
c669730999
commit
87109fb96b
4
configure
vendored
4
configure
vendored
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python
|
#!/usr/bin/env python2
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
"""configure
|
"""configure
|
||||||
|
|
||||||
@ -133,7 +133,7 @@ emsl = Info(
|
|||||||
default_path=join(QP_ROOT_INSTALL, "emsl"))
|
default_path=join(QP_ROOT_INSTALL, "emsl"))
|
||||||
|
|
||||||
ezfio = Info(
|
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',
|
description=' EZFIO',
|
||||||
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
|
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
|
||||||
|
|
||||||
|
@ -48,6 +48,81 @@ h_apply_just_1h_1p_monoexc
|
|||||||
Assume N_int is already provided.
|
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
|
h_apply_just_mono
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
@ -8,7 +8,342 @@ Needed Modules
|
|||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
.. by the `update_README.py` script.
|
.. 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
|
Documentation
|
||||||
=============
|
=============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
.. by the `update_README.py` script.
|
.. 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
|
||||||
|
|
||||||
|
@ -24,7 +24,7 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -103,40 +103,11 @@ h_apply_fci_no_selection_monoexc
|
|||||||
Assume N_int is already provided.
|
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
|
h_apply_fci_pt2
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
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
|
h_apply_fci_pt2_diexc
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
@ -157,19 +128,6 @@ h_apply_fci_pt2_monoexc
|
|||||||
Assume N_int is already provided.
|
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>`_
|
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
@ -10,6 +10,8 @@ Needed Modules
|
|||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
* `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>`_
|
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
||||||
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
|
* `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
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -17,43 +19,35 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
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
|
Get a task from the task server
|
||||||
|
|
||||||
|
|
||||||
`add_task_to_taskserver_recv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L761>`_
|
`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L33>`_
|
||||||
Get a task from the task server
|
|
||||||
|
|
||||||
|
|
||||||
`add_task_to_taskserver_send <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L736>`_
|
|
||||||
Get a task from the task server
|
|
||||||
|
|
||||||
|
|
||||||
`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L31>`_
|
|
||||||
Undocumented
|
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
|
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
|
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
|
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
|
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
|
Connect to the task server and obtain the worker ID
|
||||||
|
|
||||||
|
|
||||||
@ -61,39 +55,43 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
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 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.
|
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.
|
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.
|
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.
|
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
|
Terminate the socket from the application to qp_run
|
||||||
|
|
||||||
|
|
||||||
@ -101,15 +99,15 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -121,95 +119,95 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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 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>`_
|
`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
|
If true, initialize pt2_E0_denominator
|
||||||
|
|
||||||
|
|
||||||
`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L12>`_
|
`merge_selection_buffers <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L52>`_
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`merge_selection_buffers <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L50>`_
|
|
||||||
Merges the selection buffers b1 and b2 into b2
|
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'
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -217,15 +215,15 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -233,7 +231,7 @@ Documentation
|
|||||||
E0 in the denominator of the PT2
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -241,11 +239,11 @@ Documentation
|
|||||||
Helper program to compute the PT2 in distributed mode.
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -253,31 +251,35 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -286,10 +288,14 @@ Documentation
|
|||||||
Example : tcp://130.120.229.139:12345
|
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)
|
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>`_
|
`run_pt2_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f#L2>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
@ -302,15 +308,15 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -318,48 +324,52 @@ Documentation
|
|||||||
Helper program to compute the PT2 in distributed mode.
|
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
|
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
|
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
|
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
|
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
|
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
|
Address of the master qp_run socket
|
||||||
Example : tcp://130.120.229.139:12345
|
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
|
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
|
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 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
|
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
|
Aborts a running parallel computation
|
||||||
|
|
||||||
|
|
||||||
@ -367,16 +377,25 @@ Documentation
|
|||||||
Context for the ZeroMQ library
|
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
|
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.
|
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>`_
|
`zmq_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L5>`_
|
||||||
Context for the ZeroMQ library
|
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
|
Return the value of the ZMQ port from the corresponding integer
|
||||||
|
|
||||||
|
|
||||||
@ -389,38 +408,42 @@ Documentation
|
|||||||
Undocumented
|
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>`_
|
`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/zmq_selection.irp.f#L1>`_
|
||||||
Undocumented
|
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
|
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)
|
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)
|
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)
|
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)
|
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)
|
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)
|
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
|
Threads executing work through the ZeroMQ interface
|
||||||
|
|
||||||
|
@ -33,7 +33,7 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
Max degree of excitation (respect to HF) of the generators
|
||||||
|
|
||||||
|
|
||||||
@ -52,10 +52,10 @@ Documentation
|
|||||||
Hartree-Fock determinant
|
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
|
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
|
Size of the select_max array
|
||||||
|
|
||||||
|
@ -41,7 +41,7 @@ Documentation
|
|||||||
Alpha Fock matrix in AO basis set
|
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
|
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
|
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
|
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
|
Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
@ -123,14 +123,10 @@ Documentation
|
|||||||
Fock matrix on the MO basis
|
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 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>`_
|
`fps_spf_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/DIIS.irp.f#L15>`_
|
||||||
Commutator FPS - SPF
|
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>`_
|
`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>`_
|
`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>`_
|
`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
|
Hartree-Fock energy
|
||||||
|
|
||||||
|
|
||||||
@ -163,7 +159,7 @@ Documentation
|
|||||||
Build the MOs using the extended Huckel model
|
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
|
Energy shift on the virtual MOs to improve SCF convergence
|
||||||
|
|
||||||
|
|
||||||
@ -175,15 +171,15 @@ Documentation
|
|||||||
Maximum size of the DIIS extrapolation procedure
|
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 ]
|
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
|
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
|
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
|
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
|
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
|
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: 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
|
output: hartree_fock.energy
|
||||||
optional: mo_basis.mo_coef
|
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]
|
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 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 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>`_
|
`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)
|
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
|
|
||||||
|
|
||||||
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -86,9 +86,11 @@ Needed Modules
|
|||||||
|
|
||||||
.. image:: tree_dependency.png
|
.. 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>`_
|
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
|
||||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
||||||
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
* `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
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -96,18 +98,35 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L6>`_
|
`correlation_energy_ratio_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L40>`_
|
||||||
If true, compute the PT2 at the end of the selection
|
The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules)
|
||||||
|
Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF). (E_HF) is not required.
|
||||||
|
|
||||||
|
|
||||||
|
`do_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L178>`_
|
||||||
|
If true, compute the PT2
|
||||||
|
|
||||||
|
|
||||||
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L1>`_
|
`fill_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
|
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>`_
|
`max_exc_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/exc_max.irp.f#L1>`_
|
||||||
Undocumented
|
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
|
perturb_buffer_by_mono_dipole_moment_z
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
@ -128,6 +147,11 @@ perturb_buffer_by_mono_epstein_nesbet_2x2
|
|||||||
routine.
|
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
|
perturb_buffer_by_mono_epstein_nesbet_sc2
|
||||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
@ -153,6 +177,21 @@ perturb_buffer_by_mono_moller_plesset
|
|||||||
routine.
|
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
|
perturb_buffer_dipole_moment_z
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
@ -173,6 +212,11 @@ perturb_buffer_epstein_nesbet_2x2
|
|||||||
routine.
|
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
|
perturb_buffer_epstein_nesbet_sc2
|
||||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
@ -198,6 +242,24 @@ perturb_buffer_moller_plesset
|
|||||||
routine.
|
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>`_
|
`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
|
compute the perturbatibe contribution to the dipole moment of one determinant
|
||||||
.br
|
.br
|
||||||
@ -219,11 +281,11 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.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.
|
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
|
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
@ -234,7 +296,7 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.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
|
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
@ -245,7 +307,18 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.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
|
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states, but with the CISD_SC2 energies and coefficients
|
for the various N_st states, but with the CISD_SC2 energies and coefficients
|
||||||
@ -256,7 +329,7 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.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
|
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states,
|
for the various N_st states,
|
||||||
@ -280,7 +353,7 @@ perturb_buffer_moller_plesset
|
|||||||
H_pert_diag = <HF|H|det_pert> c_pert
|
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
|
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states,
|
for the various N_st states,
|
||||||
@ -315,12 +388,12 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.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
|
The selection process stops when the largest PT2 (for all the state) is lower
|
||||||
than pt2_max in absolute value
|
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
|
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various n_st states.
|
for the various n_st states.
|
||||||
@ -331,6 +404,30 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.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_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
|
Remove determinants with small contributions. N_states is assumed to be
|
||||||
provided.
|
provided.
|
||||||
@ -352,7 +449,15 @@ perturb_buffer_moller_plesset
|
|||||||
Threshold to select determinants. Set by selection routines.
|
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)
|
The selection process stops when the energy ratio variational/(variational+PT2)
|
||||||
is equal to var_pt2_ratio
|
is equal to var_pt2_ratio
|
||||||
|
|
||||||
|
@ -21,6 +21,7 @@ Needed Modules
|
|||||||
.. image:: tree_dependency.png
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
|
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -28,12 +29,12 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
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)
|
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
|
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
|
for one specific z point
|
||||||
|
|
||||||
@ -62,7 +63,7 @@ Documentation
|
|||||||
Conversion factor for the calculation of the hcc, according to the nuclear charge
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -74,12 +75,12 @@ Documentation
|
|||||||
Computes <i|O1(alpha) -O1(beta)|i>
|
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 on the ao basis :
|
||||||
spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
|
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 on the ao basis :
|
||||||
spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
|
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"
|
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
|
||||||
|
|
||||||
|
|
||||||
`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
|
gross orbital product
|
||||||
|
|
||||||
|
|
||||||
@ -140,60 +149,84 @@ Documentation
|
|||||||
on the MO basis
|
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
|
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
|
.br
|
||||||
integrated_rho(alpha,z) - integrated_rho(beta,z) for all the z points
|
integrated_rho(alpha,z) - integrated_rho(beta,z) for all the z points
|
||||||
chosen
|
chosen
|
||||||
.br
|
.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
|
.br
|
||||||
integral (x,y) and (z,z+delta_z) of rho(alpha) - rho(beta)
|
integral (x,y) and (z,z+delta_z) of rho(alpha) - rho(beta)
|
||||||
on the MO basis
|
on the MO basis
|
||||||
.br
|
.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
|
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
|
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
|
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
|
.br
|
||||||
array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
|
array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
|
||||||
on the MO basis
|
on the MO basis
|
||||||
.br
|
.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
|
.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
|
.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)
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -205,10 +238,22 @@ Documentation
|
|||||||
Undocumented
|
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
|
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>`_
|
`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
|
value of the spin density at each nucleus
|
||||||
|
|
||||||
@ -229,7 +274,7 @@ Documentation
|
|||||||
value of the spin density at each nucleus
|
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
|
gross orbital product for the spin population
|
||||||
|
|
||||||
|
|
||||||
@ -242,6 +287,10 @@ Documentation
|
|||||||
Undocumented
|
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>`_
|
`test_average_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/routines_test.irp.f#L3>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
@ -254,14 +303,22 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
z point on which the integrated delta rho is calculated
|
||||||
|
|
||||||
|
@ -71,15 +71,27 @@ Documentation
|
|||||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
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>`_
|
`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
|
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.
|
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>`_
|
`overwrite_w_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/overwrite_with_cas.irp.f#L1>`_
|
||||||
Undocumented
|
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>`_
|
`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
|
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.
|
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.
|
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>`_
|
`psi_ref_coef_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
|
||||||
1/psi_ref_coef
|
1/psi_ref_coef
|
||||||
|
|
||||||
|
@ -136,33 +136,29 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
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
|
Add two polynomials
|
||||||
D(t) =! D(t) +( B(t)+C(t))
|
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
|
Add a polynomial multiplied by a constant
|
||||||
D(t) =! D(t) +( cst * B(t))
|
D(t) =! D(t) +( cst * B(t))
|
||||||
|
|
||||||
|
|
||||||
`align_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L48>`_
|
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L367>`_
|
||||||
Compute 1st dimension such that it is aligned for vectorization.
|
|
||||||
|
|
||||||
|
|
||||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L320>`_
|
|
||||||
Apply the rotation found by find_rotation
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -181,39 +177,44 @@ Documentation
|
|||||||
Binomial coefficients
|
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
|
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!!
|
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!!
|
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!!
|
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
|
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
|
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.
|
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
|
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.
|
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
|
This is a version for very large arrays where the indices need
|
||||||
to be in integer*8 format
|
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).
|
Sort array x(isize).
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -223,7 +224,7 @@ Documentation
|
|||||||
Transpose input matrix A into output matrix B
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -231,50 +232,58 @@ Documentation
|
|||||||
Replaces the total wave function by the normalized projection on the reference
|
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
|
function that calculates the following integral
|
||||||
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
\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!
|
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!
|
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
|
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
|
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
|
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.
|
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}
|
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.
|
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}
|
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
|
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
|
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
|
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 )
|
* [ 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
|
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)
|
(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
|
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)
|
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
|
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
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -327,13 +336,13 @@ Documentation
|
|||||||
to be in integer*8 format
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -341,13 +350,13 @@ Documentation
|
|||||||
to be in integer*8 format
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -355,13 +364,13 @@ Documentation
|
|||||||
to be in integer*8 format
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -369,13 +378,13 @@ Documentation
|
|||||||
to be in integer*8 format
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the heap sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -383,7 +392,7 @@ Documentation
|
|||||||
to be in integer*8 format
|
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
|
Hermite polynomial
|
||||||
|
|
||||||
|
|
||||||
@ -394,58 +403,58 @@ Documentation
|
|||||||
been done going from psi_ref to psi_non_ref
|
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.
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
iradix should be -1 in input.
|
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
|
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.
|
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
|
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.
|
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
|
This is a version for very large arrays where the indices need
|
||||||
to be in integer*8 format
|
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).
|
Sort array x(isize).
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
iradix should be -1 in input.
|
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.
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
iradix should be -1 in input.
|
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
|
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.
|
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
|
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.
|
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
|
This is a version for very large arrays where the indices need
|
||||||
to be in integer*8 format
|
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).
|
Sort array x(isize).
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -465,13 +474,13 @@ Documentation
|
|||||||
idx_non_ref_rev gives the reverse.
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -479,13 +488,13 @@ Documentation
|
|||||||
to be in integer*8 format
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -493,13 +502,13 @@ Documentation
|
|||||||
to be in integer*8 format
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -507,13 +516,13 @@ Documentation
|
|||||||
to be in integer*8 format
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -521,13 +530,13 @@ Documentation
|
|||||||
to be in integer*8 format
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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.
|
Sort array x(isize) using the insertion sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
@ -535,47 +544,47 @@ Documentation
|
|||||||
to be in integer*8 format
|
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
|
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.
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
iradix should be -1 in input.
|
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.
|
Sort integer array x(isize) using the radix sort algorithm.
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
iradix should be -1 in input.
|
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
|
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
|
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.
|
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
|
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.
|
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
|
This is a version for very large arrays where the indices need
|
||||||
to be in integer*8 format
|
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).
|
Sort array x(isize).
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -586,7 +595,7 @@ Documentation
|
|||||||
.br
|
.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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -597,7 +606,7 @@ Documentation
|
|||||||
.br
|
.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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -608,7 +617,7 @@ Documentation
|
|||||||
.br
|
.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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -619,15 +628,15 @@ Documentation
|
|||||||
.br
|
.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!
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -635,7 +644,11 @@ Documentation
|
|||||||
Undocumented
|
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
|
Multiply two polynomials
|
||||||
D(t) =! D(t) +( B(t)*C(t))
|
D(t) =! D(t) +( B(t)*C(t))
|
||||||
|
|
||||||
@ -647,12 +660,15 @@ Documentation
|
|||||||
idx_non_ref_rev gives the reverse.
|
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
|
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
|
Number of current OpenMP threads
|
||||||
|
|
||||||
|
|
||||||
@ -674,7 +690,7 @@ Documentation
|
|||||||
.br
|
.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.
|
Compute C_new=C_old.S^-1/2 orthogonalization.
|
||||||
.br
|
.br
|
||||||
overlap : overlap matrix
|
overlap : overlap matrix
|
||||||
@ -688,11 +704,24 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
LDC : leftmost dimension of C
|
LDC : leftmost dimension of C
|
||||||
.br
|
.br
|
||||||
m : Coefficients matrix is MxN, ( array is (LDC,N) )
|
M : Coefficients matrix is MxN, ( array is (LDC,N) )
|
||||||
.br
|
.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
|
Orthogonalization using Q.R factorization
|
||||||
.br
|
.br
|
||||||
A : matrix to orthogonalize
|
A : matrix to orthogonalize
|
||||||
@ -738,6 +767,12 @@ Documentation
|
|||||||
been done going from psi_ref to psi_non_ref
|
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>`_
|
`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.
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
@ -772,14 +807,14 @@ Documentation
|
|||||||
idx_non_ref_rev gives the reverse.
|
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
|
Set of determinants which are not part of the reference, defined from the application
|
||||||
of the reference bitmask on the determinants.
|
of the reference bitmask on the determinants.
|
||||||
idx_non_ref gives the indice of the determinant in psi_det.
|
idx_non_ref gives the indice of the determinant in psi_det.
|
||||||
But this is with respect to the restart wave function.
|
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
|
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||||
function.
|
function.
|
||||||
|
|
||||||
@ -788,19 +823,19 @@ Documentation
|
|||||||
Transposed psi_non_ref_coef
|
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
|
Set of determinants which are not part of the reference, defined from the application
|
||||||
of the reference bitmask on the determinants.
|
of the reference bitmask on the determinants.
|
||||||
idx_non_ref gives the indice of the determinant in psi_det.
|
idx_non_ref gives the indice of the determinant in psi_det.
|
||||||
But this is with respect to the restart wave function.
|
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
|
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||||
function.
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -817,11 +852,11 @@ Documentation
|
|||||||
Transposed psi_ref_coef
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -830,38 +865,88 @@ Documentation
|
|||||||
function.
|
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
|
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
|
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::
|
.. math::
|
||||||
.br
|
.br
|
||||||
\int_0^1 dx \exp(-p x^2) x^n
|
\int_0^1 dx \exp(-p x^2) x^n
|
||||||
.br
|
.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
|
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
|
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.
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -873,28 +958,48 @@ Documentation
|
|||||||
Undocumented
|
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
|
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.
|
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
|
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.
|
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
|
This is a version for very large arrays where the indices need
|
||||||
to be in integer*8 format
|
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
|
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).
|
Sort array x(isize).
|
||||||
iorder in input should be (1,2,3,...,isize), and in output
|
iorder in input should be (1,2,3,...,isize), and in output
|
||||||
contains the new order of the elements.
|
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>`_
|
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L1>`_
|
||||||
Starts the progress bar
|
Starts the progress bar
|
||||||
|
|
||||||
@ -912,22 +1017,34 @@ Documentation
|
|||||||
.br
|
.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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L2>`_
|
||||||
Transpose input matrix A into output matrix B
|
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>
|
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>
|
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.
|
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.
|
Write the last git commit in file iunit.
|
||||||
|
|
||||||
|
@ -6,7 +6,27 @@ Needed Modules
|
|||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Selectors_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_Utils>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
.. by the `update_README.py` script.
|
.. 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.
|
||||||
|
|
||||||
|
File diff suppressed because it is too large
Load Diff
@ -23,6 +23,7 @@ Needed Modules
|
|||||||
|
|
||||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
* `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
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -30,161 +31,15 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L28>`_
|
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L33>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L4>`_
|
|
||||||
degree of excitation respect to Hartree Fock for the wave function
|
|
||||||
.br
|
|
||||||
for the all the selectors determinants
|
|
||||||
.br
|
|
||||||
double_index_selectors = list of the index of the double excitations
|
|
||||||
.br
|
|
||||||
n_double_selectors = number of double excitations in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L34>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L31>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L35>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L3>`_
|
|
||||||
degree of excitation respect to Hartree Fock for the wave function
|
|
||||||
.br
|
|
||||||
for the all the selectors determinants
|
|
||||||
.br
|
|
||||||
double_index_selectors = list of the index of the double excitations
|
|
||||||
.br
|
|
||||||
n_double_selectors = number of double excitations in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L32>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L29>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L30>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L8>`_
|
|
||||||
For Single reference wave functions, the number of selectors is 1 : the
|
For Single reference wave functions, the number of selectors is 1 : the
|
||||||
Hartree-Fock determinant
|
Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L5>`_
|
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L27>`_
|
||||||
degree of excitation respect to Hartree Fock for the wave function
|
|
||||||
.br
|
|
||||||
for the all the selectors determinants
|
|
||||||
.br
|
|
||||||
double_index_selectors = list of the index of the double excitations
|
|
||||||
.br
|
|
||||||
n_double_selectors = number of double excitations in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L32>`_
|
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
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.
|
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
|
|
||||||
|
|
||||||
|
@ -194,6 +194,7 @@ Needed Modules
|
|||||||
.. image:: tree_dependency.png
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
* `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
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -201,149 +202,15 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L28>`_
|
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L3>`_
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L33>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L4>`_
|
|
||||||
degree of excitation respect to Hartree Fock for the wave function
|
|
||||||
.br
|
|
||||||
for the all the selectors determinants
|
|
||||||
.br
|
|
||||||
double_index_selectors = list of the index of the double excitations
|
|
||||||
.br
|
|
||||||
n_double_selectors = number of double excitations in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L34>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L31>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L35>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L3>`_
|
|
||||||
degree of excitation respect to Hartree Fock for the wave function
|
|
||||||
.br
|
|
||||||
for the all the selectors determinants
|
|
||||||
.br
|
|
||||||
double_index_selectors = list of the index of the double excitations
|
|
||||||
.br
|
|
||||||
n_double_selectors = number of double excitations in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L32>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L29>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L30>`_
|
|
||||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
|
||||||
.br
|
|
||||||
for the all the double excitations in the selectors determinants
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
|
||||||
.br
|
|
||||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
|
||||||
.br
|
|
||||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L10>`_
|
|
||||||
For Single reference wave functions, the number of selectors is 1 : the
|
For Single reference wave functions, the number of selectors is 1 : the
|
||||||
Hartree-Fock determinant
|
Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L5>`_
|
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L19>`_
|
||||||
degree of excitation respect to Hartree Fock for the wave function
|
|
||||||
.br
|
|
||||||
for the all the selectors determinants
|
|
||||||
.br
|
|
||||||
double_index_selectors = list of the index of the double excitations
|
|
||||||
.br
|
|
||||||
n_double_selectors = number of double excitations in the selectors determinants
|
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L26>`_
|
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
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.
|
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
|
|
||||||
|
|
||||||
|
@ -23,115 +23,343 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -143,7 +371,7 @@ Documentation
|
|||||||
Undocumented
|
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
|
Collects results from the AO integral calculation
|
||||||
|
|
||||||
|
|
||||||
@ -159,27 +387,59 @@ Documentation
|
|||||||
Task for parallel MR-SC2
|
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
|
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
|
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
|
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
|
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 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
|
Push integrals in the push socket
|
||||||
|
|
||||||
|
|
||||||
@ -187,22 +447,42 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
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
|
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
|
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
|
||||||
|
|
||||||
|
@ -56,59 +56,59 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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,...)
|
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.
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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 = 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 = 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
|
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
|
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
|
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
|
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
|
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>`_
|
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L1>`_
|
||||||
Overlap between atomic basis functions:
|
Overlap between atomic basis functions:
|
||||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
: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:
|
Overlap between absolute value of atomic basis functions:
|
||||||
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
||||||
|
|
||||||
@ -153,26 +149,22 @@ Documentation
|
|||||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
: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
|
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:
|
Unique index given to a triplet of powers:
|
||||||
.br
|
.br
|
||||||
1/2 (l-n_x)*(l-n_x+1) + n_z + 1
|
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
|
Number of primitives per atomic orbital
|
||||||
|
|
||||||
|
|
||||||
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L12>`_
|
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
|
||||||
Undocumented
|
max number of primitives
|
||||||
|
|
||||||
|
|
||||||
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L161>`_
|
|
||||||
Number of primitives per atomic orbital aligned
|
|
||||||
|
|
||||||
|
|
||||||
`ao_value <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos_value.irp.f#L1>`_
|
`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
|
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
|
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
|
Number of AOs per atom
|
||||||
|
|
||||||
|
|
||||||
@ -239,22 +231,34 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
Index of the shell type Aos and of the corresponding Aos
|
||||||
Per convention, for P,D,F and G AOs, we take the index
|
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
|
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
|
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
|
Index of the shell type Aos and of the corresponding Aos
|
||||||
Per convention, for P,D,F and G AOs, we take the index
|
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
|
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
|
||||||
|
|
||||||
|
@ -72,15 +72,19 @@ Documentation
|
|||||||
Transform a bit string to a string for printing
|
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)
|
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
|
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
|
Core + deleted orbitals bitmask
|
||||||
|
|
||||||
|
|
||||||
@ -88,7 +92,7 @@ Documentation
|
|||||||
Undocumented
|
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
|
Reunion of the inactive and virtual bitmasks
|
||||||
|
|
||||||
|
|
||||||
@ -110,7 +114,7 @@ Documentation
|
|||||||
Undocumented
|
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.
|
Bitmasks for generator determinants.
|
||||||
(N_int, alpha/beta, hole/particle, generator).
|
(N_int, alpha/beta, hole/particle, generator).
|
||||||
.br
|
.br
|
||||||
@ -130,7 +134,7 @@ Documentation
|
|||||||
.br
|
.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.
|
Bitmasks for generator determinants.
|
||||||
(N_int, alpha/beta, hole/particle, generator).
|
(N_int, alpha/beta, hole/particle, generator).
|
||||||
.br
|
.br
|
||||||
@ -154,11 +158,11 @@ Documentation
|
|||||||
Hartree Fock bit mask
|
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
|
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
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
||||||
in post CAS methods
|
in post CAS methods
|
||||||
n_inact_orb : Number of inactive orbitals
|
n_inact_orb : Number of inactive orbitals
|
||||||
@ -167,7 +171,7 @@ Documentation
|
|||||||
n_virt_orb : Number of virtual orbitals
|
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
|
Reunion of the inactive and virtual bitmasks
|
||||||
|
|
||||||
|
|
||||||
@ -231,7 +235,7 @@ Documentation
|
|||||||
Undocumented
|
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
|
list_act(i) = index of the ith active orbital
|
||||||
.br
|
.br
|
||||||
list_act_reverse : reverse list of active orbitals
|
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(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
|
list_act(i) = index of the ith active orbital
|
||||||
.br
|
.br
|
||||||
list_act_reverse : reverse list of active orbitals
|
list_act_reverse : reverse list of active orbitals
|
||||||
@ -247,31 +251,31 @@ Documentation
|
|||||||
list_act_reverse(i) = k ::> IS the kth active orbital
|
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 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
|
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
|
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
|
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
|
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 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
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
||||||
in post CAS methods
|
in post CAS methods
|
||||||
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
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_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
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
||||||
in post CAS methods
|
in post CAS methods
|
||||||
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
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)
|
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
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
||||||
in post CAS methods
|
in post CAS methods
|
||||||
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
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(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
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
||||||
in post CAS methods
|
in post CAS methods
|
||||||
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -371,11 +379,11 @@ Documentation
|
|||||||
Number of bitmasks for generators
|
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
|
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
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
||||||
in post CAS methods
|
in post CAS methods
|
||||||
n_inact_orb : Number of inactive orbitals
|
n_inact_orb : Number of inactive orbitals
|
||||||
@ -384,7 +392,7 @@ Documentation
|
|||||||
n_virt_orb : Number of virtual orbitals
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -392,7 +400,7 @@ Documentation
|
|||||||
Number of 64-bit integers needed to represent determinants as binary strings
|
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
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
||||||
in post CAS methods
|
in post CAS methods
|
||||||
n_inact_orb : Number of inactive orbitals
|
n_inact_orb : Number of inactive orbitals
|
||||||
@ -401,7 +409,7 @@ Documentation
|
|||||||
n_virt_orb : Number of virtual orbitals
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -449,19 +457,19 @@ Documentation
|
|||||||
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
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 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 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 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
|
Reunion of the core and inactive and virtual bitmasks
|
||||||
|
|
||||||
|
|
||||||
@ -475,11 +483,11 @@ Documentation
|
|||||||
as the input_bimask
|
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
|
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
|
inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
||||||
in post CAS methods
|
in post CAS methods
|
||||||
n_inact_orb : Number of inactive orbitals
|
n_inact_orb : Number of inactive orbitals
|
||||||
|
@ -30,7 +30,7 @@ Documentation
|
|||||||
N_states lowest eigenvalues of the CI matrix
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -42,48 +42,6 @@ Documentation
|
|||||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
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_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
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
.br
|
.br
|
||||||
@ -128,11 +86,11 @@ Documentation
|
|||||||
Initial guess vectors are not necessarily orthonormal
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -152,7 +110,7 @@ Documentation
|
|||||||
Undocumented
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -160,24 +118,20 @@ Documentation
|
|||||||
Number of micro-iterations before re-contracting
|
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
|
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>`_
|
`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
|
Replace the coefficients of the CI states by the coefficients of the
|
||||||
eigenstates of the CI matrix
|
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
|
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
|
If true, use the distributed algorithm
|
||||||
|
|
||||||
|
|
||||||
@ -189,17 +143,7 @@ Documentation
|
|||||||
Select all the determinants with the lowest energy as a starting point.
|
Select all the determinants with the lowest energy as a starting point.
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L231>`_
|
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L15>`_
|
||||||
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
H_jj : array of <j|H|j>
|
|
||||||
.br
|
|
||||||
S2_jj : array of <j|S^2|j>
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_openmp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L11>`_
|
|
||||||
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
.br
|
.br
|
||||||
Assumes that the determinants are in psi_det
|
Assumes that the determinants are in psi_det
|
||||||
@ -207,47 +151,43 @@ Documentation
|
|||||||
istart, iend, ishift, istep are used in ZMQ parallelization.
|
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>
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
.br
|
.br
|
||||||
Default should be 1,N_det,0,1
|
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>
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
.br
|
.br
|
||||||
Default should be 1,N_det,0,1
|
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>
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
.br
|
.br
|
||||||
Default should be 1,N_det,0,1
|
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>
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
.br
|
.br
|
||||||
Default should be 1,N_det,0,1
|
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>
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
.br
|
.br
|
||||||
Default should be 1,N_det,0,1
|
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>
|
Computes v_t = H|u_t> and s_t = S^2 |u_t>
|
||||||
.br
|
.br
|
||||||
Default should be 1,N_det,0,1
|
Default should be 1,N_det,0,1
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_test <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L460>`_
|
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L260>`_
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`h_s2_u_0_nstates_zmq <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L275>`_
|
|
||||||
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
.br
|
.br
|
||||||
n : number of determinants
|
n : number of determinants
|
||||||
@ -257,23 +197,18 @@ Documentation
|
|||||||
S2_jj : array of <j|S^2|j>
|
S2_jj : array of <j|S^2|j>
|
||||||
|
|
||||||
|
|
||||||
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0_old.irp.f#L2>`_
|
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L142>`_
|
||||||
Computes v_0 = H|u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
H_jj : array of <j|H|j>
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L82>`_
|
|
||||||
Number of states to consider during the Davdison diagonalization
|
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
|
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>`_
|
`print_h_matrix_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L1>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
@ -286,37 +221,41 @@ Documentation
|
|||||||
Energy of the current wave function
|
Energy of the current wave function
|
||||||
|
|
||||||
|
|
||||||
`routine <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/print_H_matrix_restart.irp.f#L9>`_
|
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L168>`_
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
|
|
||||||
Uncodumented : TODO
|
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
|
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
|
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
|
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
|
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
|
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>
|
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||||
.br
|
.br
|
||||||
n : number of determinants
|
n : number of determinants
|
||||||
.br
|
.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
|
||||||
|
|
||||||
|
File diff suppressed because it is too large
Load Diff
@ -44,7 +44,7 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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")
|
Numbers of electrons alpha ("up")
|
||||||
|
|
||||||
|
|
||||||
|
@ -170,6 +170,16 @@ Documentation
|
|||||||
Write a time stamp in the output for chronological reconstruction
|
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
|
Documentation
|
||||||
=============
|
=============
|
||||||
.. Do not edit this section It was auto-generated
|
.. 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.
|
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/
|
EZFIO/work/
|
||||||
|
|
||||||
|
|
||||||
@ -199,86 +209,26 @@ Documentation
|
|||||||
.br
|
.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>`_
|
`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
|
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>`_
|
`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
|
Initial CPU and wall times when printing in the output files
|
||||||
|
|
||||||
|
|
||||||
output_zmq
|
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L67>`_
|
||||||
Output file for ZMQ
|
|
||||||
|
|
||||||
|
|
||||||
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
|
|
||||||
Write an logical value in output
|
Write 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 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 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
|
Write a time stamp in the output for chronological reconstruction
|
||||||
|
|
||||||
|
@ -4,3 +4,70 @@ FourIdx
|
|||||||
|
|
||||||
Four-index transformation.
|
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
|
||||||
|
|
||||||
|
@ -38,6 +38,7 @@ Needed Modules
|
|||||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||||
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
|
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
|
||||||
|
* `FourIdx <http://github.com/LCPQ/quantum_package/tree/master/src/FourIdx>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -45,15 +46,15 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
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
|
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
|
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)
|
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
|
Needed to compute Schwartz inequalities
|
||||||
|
|
||||||
|
|
||||||
@ -76,7 +77,7 @@ Documentation
|
|||||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
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
|
Collects results from the AO integral calculation
|
||||||
|
|
||||||
|
|
||||||
@ -108,7 +109,7 @@ Documentation
|
|||||||
AO integrals
|
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
|
If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
|
||||||
|
|
||||||
|
|
||||||
@ -136,11 +137,11 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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 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
|
Parallel client for AO integrals
|
||||||
|
|
||||||
|
|
||||||
@ -156,23 +157,23 @@ Documentation
|
|||||||
Read/Write AO integrals from/to disk [ Write | Read | None ]
|
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 ]
|
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
|
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
|
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
|
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 ::
|
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
||||||
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
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)
|
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
|
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
|
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,1,k) = w(i)
|
||||||
t_w(i,2,k) = t(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,1,k) = w(i)
|
||||||
t_w(i,2,k) = t(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
|
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
|
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 .
|
Gets multiple AO bi-electronic integral from the AO map .
|
||||||
All i are retrieved for j,k,l fixed.
|
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 .
|
Gets multiple AO bi-electronic integral from the AO map .
|
||||||
All non-zero i are retrieved for j,k,l fixed.
|
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
|
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
|
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
|
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||||
i for j,k,l fixed.
|
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>
|
Returns multiple integrals <ki|li>
|
||||||
k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
|
k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
|
||||||
for k,l fixed.
|
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>
|
Returns multiple integrals <ki|il>
|
||||||
k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1)
|
k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1)
|
||||||
for k,l fixed.
|
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
|
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||||
i(1)j(2) 1/r12 k(1)l(2)
|
i(1)j(2) 1/r12 k(1)l(2)
|
||||||
i, j for k,l fixed.
|
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
|
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"
|
subroutine that returns the explicit polynom in term of the "t"
|
||||||
variable of the following polynomw :
|
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(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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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 ::
|
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)
|
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)
|
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
|
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
|
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
|
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(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange(i,j) = K_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(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(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange(i,j) = K_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(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_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange_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_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(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange(i,j) = K_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(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_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange_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_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_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange_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_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_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_vv_exchange_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
|
mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij
|
||||||
but only for the virtual orbitals
|
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_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_vv_exchange_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
|
mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij
|
||||||
but only for the virtual orbitals
|
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_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_vv_exchange_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
|
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
|
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
|
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
|
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
|
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
|
||||||
|
|
||||||
|
|
||||||
`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
|
If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
|
||||||
|
|
||||||
|
|
||||||
`n_pt_max_integrals_16 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/gauss_legendre.irp.f#L1>`_
|
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L774>`_
|
||||||
Aligned n_pt_max_integrals
|
|
||||||
|
|
||||||
|
|
||||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L781>`_
|
|
||||||
Returns the upper boundary of the degree of the polynomial involved in the
|
Returns the upper boundary of the degree of the polynomial involved in the
|
||||||
bielctronic integral :
|
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)
|
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
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -438,11 +443,11 @@ Documentation
|
|||||||
One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
@ -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
|
{\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/dx AO_j
|
||||||
array of the integrals of AO_i * d/dy AO_j
|
array of the integrals of AO_i * d/dy AO_j
|
||||||
array of the integrals of AO_i * d/dz 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/dx AO_j
|
||||||
array of the integrals of AO_i * d/dy AO_j
|
array of the integrals of AO_i * d/dy AO_j
|
||||||
array of the integrals of AO_i * d/dz 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/dx AO_j
|
||||||
array of the integrals of AO_i * d/dy AO_j
|
array of the integrals of AO_i * d/dy AO_j
|
||||||
array of the integrals of AO_i * d/dz 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 * x AO_j
|
||||||
array of the integrals of AO_i * y AO_j
|
array of the integrals of AO_i * y AO_j
|
||||||
array of the integrals of AO_i * z 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 * x AO_j
|
||||||
array of the integrals of AO_i * y AO_j
|
array of the integrals of AO_i * y AO_j
|
||||||
array of the integrals of AO_i * z 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 * x AO_j
|
||||||
array of the integrals of AO_i * y AO_j
|
array of the integrals of AO_i * y AO_j
|
||||||
array of the integrals of AO_i * z 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
|
array of the priminitve basis kinetic integrals
|
||||||
\langle \chi_i |\hat{T}| \chi_j \rangle
|
\langle \chi_i |\hat{T}| \chi_j \rangle
|
||||||
|
|
||||||
@ -102,7 +102,7 @@ Documentation
|
|||||||
interaction nuclear electron
|
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)>
|
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
|
where Rk is the geometry of the kth atom
|
||||||
|
|
||||||
@ -115,7 +115,7 @@ Documentation
|
|||||||
Local pseudo-potential
|
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
|
Local pseudo-potential
|
||||||
|
|
||||||
|
|
||||||
@ -141,7 +141,7 @@ Documentation
|
|||||||
Undocumented
|
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 ]
|
Read/Write AO one-electron integrals from/to disk [ Write | Read | None ]
|
||||||
|
|
||||||
|
|
||||||
@ -153,19 +153,19 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -227,7 +227,7 @@ Documentation
|
|||||||
array of the integrals of MO_i * z^2 MO_j
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -235,51 +235,51 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
Transposed arrays for pseudopotentials
|
||||||
|
|
||||||
|
|
||||||
@ -299,23 +299,23 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
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
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
@ -47,7 +47,7 @@ Documentation
|
|||||||
supposed to be the Identity
|
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
|
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
|
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||||||
|
|
||||||
|
@ -78,7 +78,7 @@ Documentation
|
|||||||
AO overlap matrix in the spherical basis set
|
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
|
Transform A from the AO basis to the orthogonal AO basis
|
||||||
.br
|
.br
|
||||||
C^(-1).A_ao.Ct^(-1)
|
C^(-1).A_ao.Ct^(-1)
|
||||||
@ -105,10 +105,10 @@ Documentation
|
|||||||
Expected to be the Identity
|
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
|
Transform A from the AO basis to the MO basis
|
||||||
.br
|
.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>`_
|
`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/cholesky_mo.irp.f#L1>`_
|
||||||
@ -127,15 +127,15 @@ Documentation
|
|||||||
.br
|
.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
|
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
|
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
|
subroutine that rotates the jth MO with the kth MO
|
||||||
to give two new MO's that are
|
to give two new MO's that are
|
||||||
'+' = 1/sqrt(2) (|j> + |k>)
|
'+' = 1/sqrt(2) (|j> + |k>)
|
||||||
@ -148,11 +148,11 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -160,29 +160,33 @@ Documentation
|
|||||||
Core|Inactive|Active|Virtual|Deleted
|
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
|
Molecular orbital coefficients on AO basis set
|
||||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
||||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
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
|
MO coefficients in orthogonalized AO basis
|
||||||
.br
|
.br
|
||||||
C^(-1).C_mo
|
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
|
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
|
Molecular orbital coefficients on AO basis set
|
||||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
||||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
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
|
MO occupation numbers
|
||||||
|
|
||||||
|
|
||||||
@ -190,37 +194,30 @@ Documentation
|
|||||||
Undocumented
|
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
|
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
|
Transform A from the MO basis to the AO basis
|
||||||
.br
|
.br
|
||||||
(S.C).A_mo.(S.C)t
|
(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
|
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>`_
|
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L1>`_
|
||||||
Total number of molecular orbitals and the size of the keys corresponding
|
Number of MOs
|
||||||
|
|
||||||
|
|
||||||
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L19>`_
|
|
||||||
Aligned variable for dimensioning of arrays
|
|
||||||
|
|
||||||
|
|
||||||
`permut_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mo_permutation.irp.f#L1>`_
|
`permut_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mo_permutation.irp.f#L1>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`pouet <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/print_mo_in_space.irp.f#L1>`_
|
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L165>`_
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L121>`_
|
|
||||||
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
||||||
|
|
||||||
|
|
||||||
|
@ -2,11 +2,36 @@
|
|||||||
MPI
|
MPI
|
||||||
===
|
===
|
||||||
|
|
||||||
Needed Modules
|
|
||||||
==============
|
|
||||||
.. Do not edit this section It was auto-generated
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
.. by the `update_README.py` script.
|
.. 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
|
||||||
|
|
||||||
|
@ -34,73 +34,89 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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>`_
|
`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 ]
|
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)
|
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
|
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})
|
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
|
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 : Nucleus-nucleus distances
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
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 : Nucleus-nucleus distances
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
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 : Nucleus-nucleus distances
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
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 : Nucleus-nucleus distances
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
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 : Nucleus-nucleus distances
|
||||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
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
|
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
|
Number of nuclei
|
||||||
|
|
||||||
|
|
||||||
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
|
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L142>`_
|
||||||
Number of nuclei algined
|
|
||||||
|
|
||||||
|
|
||||||
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L144>`_
|
|
||||||
Nuclear repulsion energy
|
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
|
Centroid of the positive charges
|
||||||
|
|
||||||
|
|
||||||
|
@ -28,19 +28,19 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
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
|
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
|
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
|
test
|
||||||
|
|
||||||
|
|
||||||
@ -48,34 +48,34 @@ Documentation
|
|||||||
R_maxof the QMC grid
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
test
|
||||||
|
|
||||||
|
@ -10,33 +10,29 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
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
|
Add two polynomials
|
||||||
D(t) =! D(t) +( B(t)+C(t))
|
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
|
Add a polynomial multiplied by a constant
|
||||||
D(t) =! D(t) +( cst * B(t))
|
D(t) =! D(t) +( cst * B(t))
|
||||||
|
|
||||||
|
|
||||||
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
|
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L367>`_
|
||||||
Compute 1st dimension such that it is aligned for vectorization.
|
|
||||||
|
|
||||||
|
|
||||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L372>`_
|
|
||||||
Apply the rotation found by find_rotation
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -55,23 +51,23 @@ Documentation
|
|||||||
Binomial coefficients
|
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
|
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!!
|
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!!
|
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!!
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -102,54 +98,58 @@ Documentation
|
|||||||
Transpose input matrix A into output matrix B
|
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
|
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
|
function that calculates the following integral
|
||||||
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
\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!
|
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!
|
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
|
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
|
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
|
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.
|
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}
|
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.
|
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}
|
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
|
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
|
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
|
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 )
|
* [ 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
|
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)
|
(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
|
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)
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -254,7 +254,7 @@ Documentation
|
|||||||
to be in integer*8 format
|
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
|
Hermite polynomial
|
||||||
|
|
||||||
|
|
||||||
@ -385,7 +385,7 @@ Documentation
|
|||||||
to be in integer*8 format
|
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
|
1/i
|
||||||
|
|
||||||
|
|
||||||
@ -421,7 +421,7 @@ Documentation
|
|||||||
contains the new order of the elements.
|
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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -432,7 +432,7 @@ Documentation
|
|||||||
.br
|
.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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -443,7 +443,7 @@ Documentation
|
|||||||
.br
|
.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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -454,7 +454,7 @@ Documentation
|
|||||||
.br
|
.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
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -465,11 +465,11 @@ Documentation
|
|||||||
.br
|
.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!
|
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
|
Transform to lower case
|
||||||
|
|
||||||
|
|
||||||
@ -481,11 +481,11 @@ Documentation
|
|||||||
Undocumented
|
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)
|
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
|
Multiply two polynomials
|
||||||
D(t) =! D(t) +( B(t)*C(t))
|
D(t) =! D(t) +( B(t)*C(t))
|
||||||
|
|
||||||
@ -494,12 +494,11 @@ Documentation
|
|||||||
Number of points needed for the angular integral
|
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
|
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
|
Number of current OpenMP threads
|
||||||
|
|
||||||
|
|
||||||
@ -521,7 +520,7 @@ Documentation
|
|||||||
.br
|
.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.
|
Compute C_new=C_old.S^-1/2 orthogonalization.
|
||||||
.br
|
.br
|
||||||
overlap : overlap matrix
|
overlap : overlap matrix
|
||||||
@ -539,7 +538,7 @@ Documentation
|
|||||||
.br
|
.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
|
Orthogonalization using Q.R factorization
|
||||||
.br
|
.br
|
||||||
A : matrix to orthogonalize
|
A : matrix to orthogonalize
|
||||||
@ -552,7 +551,7 @@ Documentation
|
|||||||
.br
|
.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
|
Orthogonalization using Q.R factorization
|
||||||
.br
|
.br
|
||||||
A : matrix to orthogonalize
|
A : matrix to orthogonalize
|
||||||
@ -667,34 +666,34 @@ Documentation
|
|||||||
Undocumented
|
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
|
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::
|
.. math::
|
||||||
.br
|
.br
|
||||||
\int_0^1 dx \exp(-p x^2) x^n
|
\int_0^1 dx \exp(-p x^2) x^n
|
||||||
.br
|
.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
|
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
|
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.
|
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
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -718,7 +717,7 @@ Documentation
|
|||||||
to be in integer*8 format
|
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
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -775,15 +774,15 @@ Documentation
|
|||||||
Transpose input matrix A into output matrix B
|
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>
|
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>
|
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.
|
The equivalent of cpu_time, but for the wall time.
|
||||||
|
|
||||||
|
|
||||||
@ -793,6 +792,6 @@ Documentation
|
|||||||
Note that theta and phi are in DEGREES !!
|
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.
|
Write the last git commit in file iunit.
|
||||||
|
|
||||||
|
@ -21,75 +21,71 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. 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
|
Get a task from the task server
|
||||||
|
|
||||||
|
|
||||||
`add_task_to_taskserver_recv <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L761>`_
|
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L646>`_
|
||||||
Get a task from the task server
|
|
||||||
|
|
||||||
|
|
||||||
`add_task_to_taskserver_send <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L736>`_
|
|
||||||
Get a task from the task server
|
|
||||||
|
|
||||||
|
|
||||||
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L621>`_
|
|
||||||
Connect to the task server and obtain the worker ID
|
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
|
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 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.
|
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.
|
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.
|
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.
|
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
|
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
|
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'
|
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
|
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
|
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
|
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
|
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
|
Socket on which the qp_run process replies
|
||||||
|
|
||||||
|
|
||||||
@ -98,32 +94,36 @@ Documentation
|
|||||||
Example : tcp://130.120.229.139:12345
|
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)
|
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
|
Address of the master qp_run socket
|
||||||
Example : tcp://130.120.229.139:12345
|
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
|
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
|
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 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
|
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
|
Aborts a running parallel computation
|
||||||
|
|
||||||
|
|
||||||
@ -131,16 +131,25 @@ Documentation
|
|||||||
Context for the ZeroMQ library
|
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
|
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.
|
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>`_
|
`zmq_lock <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L5>`_
|
||||||
Context for the ZeroMQ library
|
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
|
Return the value of the ZMQ port from the corresponding integer
|
||||||
|
|
||||||
|
|
||||||
@ -149,34 +158,38 @@ Documentation
|
|||||||
Example : tcp://130.120.229.139:12345
|
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
|
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)
|
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)
|
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)
|
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)
|
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)
|
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)
|
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
|
Threads executing work through the ZeroMQ interface
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user