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TApplencourt 2016-11-01 17:06:05 -05:00
parent 4994582619
commit 25b360a409
36 changed files with 1833 additions and 636 deletions
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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Davidson
Determinants
Electrons
Ezfio_files
Generators_restart
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Perturbation
Properties
Pseudo
Selectors_no_sorted
Utils
ZMQ
all_1h_1p
all_singles
ezfio_interface.irp.f
irpf90.make
irpf90_entities
tags

1
plugins/All_singles/README.rst
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@ -15,6 +15,7 @@ Needed Modules
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_ * `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_ * `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
Documentation Documentation
============= =============

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@ -3,6 +3,7 @@
.ninja_log .ninja_log
AO_Basis AO_Basis
Bitmask Bitmask
Davidson
Determinants Determinants
Electrons Electrons
Ezfio_files Ezfio_files

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@ -107,6 +107,7 @@ Needed Modules
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `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_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_ * `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
Documentation Documentation
============= =============
@ -193,31 +194,6 @@ h_apply_cas_s_selected_monoexc
Assume N_int is already provided. Assume N_int is already provided.
h_apply_cas_s_selected_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_cas_s_selected_no_skip_diexc
Undocumented
h_apply_cas_s_selected_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_cas_s_selected_no_skip_diexcp
Undocumented
h_apply_cas_s_selected_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_cas_sd h_apply_cas_sd
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.

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@ -3,6 +3,7 @@
.ninja_log .ninja_log
AO_Basis AO_Basis
Bitmask Bitmask
Davidson
Determinants Determinants
Electrons Electrons
Ezfio_files Ezfio_files
@ -28,7 +29,6 @@ full_ci
full_ci_no_skip full_ci_no_skip
irpf90.make irpf90.make
irpf90_entities irpf90_entities
micro_pt2
tags tags
target_pt2 target_pt2
var_pt2_ratio var_pt2_ratio

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@ -16,6 +16,7 @@ Needed Modules
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_ * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `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>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
Documentation Documentation
============= =============
@ -77,6 +78,31 @@ h_apply_fci_monoexc
Assume N_int is already provided. Assume N_int is already provided.
h_apply_fci_no_selection
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_selection_diexc
Undocumented
h_apply_fci_no_selection_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_selection_diexcp
Undocumented
h_apply_fci_no_selection_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_no_skip h_apply_fci_no_skip
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.
@ -144,118 +170,6 @@ h_apply_fci_pt2_slave_tcp
Computes a buffer over the network Computes a buffer over the network
h_apply_pt2_mono_delta_rho
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_pt2_mono_delta_rho_diexc
Undocumented
h_apply_pt2_mono_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_pt2_mono_delta_rho_diexcp
Undocumented
h_apply_pt2_mono_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_pt2_mono_di_delta_rho
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_pt2_mono_di_delta_rho_diexc
Undocumented
h_apply_pt2_mono_di_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_pt2_mono_di_delta_rho_diexcp
Undocumented
h_apply_pt2_mono_di_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_select_mono_delta_rho
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_select_mono_delta_rho_diexc
Undocumented
h_apply_select_mono_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_select_mono_delta_rho_diexcp
Undocumented
h_apply_select_mono_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_select_mono_di_delta_rho
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_select_mono_di_delta_rho_diexc
Undocumented
h_apply_select_mono_di_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_select_mono_di_delta_rho_diexcp
Undocumented
h_apply_select_mono_di_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
Helper program to compute the PT2 in distributed mode.
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
Undocumented
`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
Undocumented
`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

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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Davidson
Determinants
Electrons
Ezfio_files
Full_CI
Generators_full
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
Makefile
Makefile.depend
Nuclei
Perturbation
Properties
Pseudo
Selectors_full
Utils
ZMQ
ezfio_interface.irp.f
fci_zmq
irpf90.make
irpf90_entities
selection_davidson_slave
selection_slave
tags

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@ -0,0 +1,461 @@
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L677>`_
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#L19>`_
Undocumented
`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L25>`_
Undocumented
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L594>`_
Connect to the task server and obtain the worker ID
`create_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L2>`_
Undocumented
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L637>`_
Disconnect from the task server
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L559>`_
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#L419>`_
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#L437>`_
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#L456>`_
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#L401>`_
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#L790>`_
Terminate the socket from the application to qp_run
`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L1>`_
Undocumented
`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L156>`_
Undocumented
`fill_buffer_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L60>`_
Undocumented
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/full_ci_no_skip.irp.f#L1>`_
Undocumented
`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L582>`_
Undocumented
`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L413>`_
Undocumented
`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L295>`_
Undocumented
`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L279>`_
Undocumented
`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L217>`_
Undocumented
`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L158>`_
Undocumented
`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L36>`_
Undocumented
`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L87>`_
Undocumented
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L737>`_
Get a task from the task server
h_apply_fci
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_diexc
Undocumented
h_apply_fci_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_diexcp
Undocumented
h_apply_fci_mono
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_fci_mono_diexc
Undocumented
h_apply_fci_mono_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_mono_diexcp
Undocumented
h_apply_fci_mono_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_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_no_selection
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_selection_diexc
Undocumented
h_apply_fci_no_selection_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_selection_diexcp
Undocumented
h_apply_fci_no_selection_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_no_skip
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_fci_no_skip_diexc
Undocumented
h_apply_fci_no_skip_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_no_skip_diexcp
Undocumented
h_apply_fci_no_skip_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_fci_pt2
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_fci_pt2_collector
Collects results from the selection in an array of generators
h_apply_fci_pt2_diexc
Undocumented
h_apply_fci_pt2_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_pt2_diexcp
Undocumented
h_apply_fci_pt2_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_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
`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L4>`_
Undocumented
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L490>`_
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#L164>`_
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#L224>`_
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>`_
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#L360>`_
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#L126>`_
Socket on which the qp_run process replies
`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L642>`_
Undocumented
`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L658>`_
Undocumented
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L14>`_
Undocumented
`psi_phasemask <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L14>`_
Undocumented
`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L122>`_
Undocumented
`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L87>`_
Undocumented
`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L19>`_
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/Full_CI_ZMQ/utils.irp.f#L67>`_
Socket which pulls the results (2)
`run_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L2>`_
Undocumented
`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L19>`_
Undocumented
`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L58>`_
Undocumented
`select_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L2>`_
Undocumented
`select_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L3>`_
Select determinants connected to i_det by H
`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L167>`_
Undocumented
`selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L1>`_
Helper program to compute the PT2 in distributed mode.
`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L160>`_
Undocumented
`selection_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L86>`_
Undocumented
`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L39>`_
Undocumented
`splash_p <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L107>`_
Undocumented
`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L221>`_
Undocumented
`spot_hasbeen <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L305>`_
Undocumented
`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L684>`_
Undocumented
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L84>`_
Address of the master qp_run socket
Example : tcp://130.120.229.139:12345
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L708>`_
Get a task from the task server
`update_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L63>`_
Update energy when it is received from ZMQ
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/var_pt2_ratio.irp.f#L1>`_
Undocumented
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L855>`_
Undocumented
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L879>`_
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#L907>`_
Wait for the ZMQ state to be ready
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L8>`_
Context for the ZeroMQ library
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L813>`_
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_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L113>`_
Return the value of the ZMQ port from the corresponding integer
`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L20>`_
Address of the qp_run socket
Example : tcp://130.120.229.139:12345
`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L109>`_
Undocumented
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L530>`_
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#L45>`_
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#L47>`_
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#L44>`_
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#L48>`_
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#L46>`_
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#L49>`_
Socket which pulls the results (2)
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L482>`_
Threads executing work through the ZeroMQ interface

0
plugins/Full_CI_ZMQ/tree_dependency.png Normal file
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6
plugins/Generators_full/README.rst
View File

@ -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#L43>`_ `degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L45>`_
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#L66>`_ `select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L68>`_
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#L58>`_ `size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L60>`_
Size of the select_max array Size of the select_max array

0
plugins/Generators_restart/tree_dependency.png Normal file
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10
plugins/Hartree_Fock/README.rst
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@ -67,11 +67,11 @@ Documentation
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L268>`_ `fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L269>`_
Fock matrix on the MO basis Fock matrix on the MO basis
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L326>`_ `fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L327>`_
Fock matrix in AO basis set Fock matrix in AO basis set
@ -79,7 +79,7 @@ Documentation
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L288>`_ `fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L289>`_
Fock matrix on the MO basis Fock matrix on the MO basis
@ -115,7 +115,7 @@ Documentation
.br .br
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L388>`_ `fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L389>`_
Undocumented Undocumented
@ -135,7 +135,7 @@ Documentation
S^-1 Beta density matrix in the AO basis x S^-1 S^-1 Beta density matrix in the AO basis x S^-1
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L307>`_ `hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L308>`_
Hartree-Fock energy Hartree-Fock energy

1
plugins/MRCC_Utils/.gitignore vendored
View File

@ -3,6 +3,7 @@
.ninja_log .ninja_log
AO_Basis AO_Basis
Bitmask Bitmask
Davidson
Determinants Determinants
Electrons Electrons
Ezfio_files Ezfio_files

336
plugins/MRCC_Utils/README.rst
View File

@ -36,11 +36,19 @@ Documentation
Compute 1st dimension such that it is aligned for vectorization. Compute 1st dimension such that it is aligned for vectorization.
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L283>`_ `apply_hole_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1282>`_
Undocumented
`apply_particle_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1319>`_
Undocumented
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_Utils/util.irp.f#L382>`_ `approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L371>`_
Undocumented Undocumented
@ -63,23 +71,23 @@ Documentation
Binomial coefficients Binomial coefficients
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L105>`_ `ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L120>`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the dressed CI matrix
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L106>`_ `ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L121>`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the dressed CI matrix
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_ `ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L119>`_
Eigenvectors/values of the CI matrix Eigenvectors/values of the dressed CI matrix
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L171>`_ `ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
N_states lowest eigenvalues of the dressed CI matrix N_states lowest eigenvalues of the dressed CI matrix
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_ `davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L57>`_
Davidson diagonalization with specific diagonal elements of the H matrix Davidson diagonalization with specific diagonal elements of the H matrix
.br .br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -95,12 +103,39 @@ Documentation
.br .br
N_st : Number of eigenstates N_st : Number of eigenstates
.br .br
N_st_diag : Number of states in which H is diagonalized
.br
iunit : Unit for the I/O iunit : Unit for the I/O
.br .br
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_ `davidson_diag_hjj_sjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L610>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
S2_jj : specific diagonal S^2 matrix elements
.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. Assumed > sze
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
Davidson diagonalization. Davidson diagonalization.
.br .br
dets_in : bitmasks corresponding to determinants dets_in : bitmasks corresponding to determinants
@ -119,19 +154,38 @@ Documentation
Initial guess vectors are not necessarily orthonormal Initial guess vectors are not necessarily orthonormal
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L138>`_ `davidson_diag_mrcc_hs2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L552>`_
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
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L136>`_
Undocumented Undocumented
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L155>`_ `dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L153>`_
n!! n!!
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L176>`_ `dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L197>`_
n!! n!!
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L210>`_ `dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L231>`_
n!! n!!
@ -139,19 +193,23 @@ Documentation
Undocumented Undocumented
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L68>`_ `dec_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L532>`_
Dressing matrix in N_det basis Undocumented
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L67>`_ `diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L265>`_
Dressing matrix in N_det basis
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L186>`_
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
`dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1092>`_
Undocumented
`dij_unique <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L617>`_
Undocumented
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L27>`_ `dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#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.
@ -170,10 +228,26 @@ Documentation
contains the new order of the elements. contains the new order of the elements.
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L41>`_
Transpose input matrix A into output matrix B
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L105>`_ `erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L105>`_
Undocumented Undocumented
`exc_inf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L479>`_
Undocumented
`exccmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1265>`_
Undocumented
`exceq <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1253>`_
Undocumented
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L408>`_ `f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L408>`_
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
@ -183,19 +257,19 @@ Documentation
n! n!
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L125>`_ `fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L123>`_
1/n! 1/n!
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L264>`_ `find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L301>`_
Find A.C = B Find A.C = B
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L315>`_ `find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L286>`_
Undocumented Undocumented
`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L375>`_ `find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L346>`_
Undocumented Undocumented
@ -221,7 +295,15 @@ Documentation
Undocumented Undocumented
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L210>`_ `get_dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1129>`_
Undocumented
`get_dij_index <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1113>`_
Undocumented
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
Find C = A^-1 Find C = A^-1
@ -306,11 +388,63 @@ h_apply_mrcc_pt2_monoexc
Assume N_int is already provided. Assume N_int is already provided.
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L79>`_ h_apply_mrcepa_pt2
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_mrcepa_pt2_collector
Collects results from the selection in an array of generators
h_apply_mrcepa_pt2_diexc
Undocumented
h_apply_mrcepa_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mrcepa_pt2_diexcp
Undocumented
h_apply_mrcepa_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mrcepa_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_mrcepa_pt2_slave_inproc
Computes a buffer using threads
h_apply_mrcepa_pt2_slave_tcp
Computes a buffer over the network
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L94>`_
Dressed H with Delta_ij Dressed H with Delta_ij
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L367>`_ `h_s2_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L997>`_
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_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L409>`_
Computes v_0 = H|u_0> Computes v_0 = H|u_0>
.br .br
n : number of determinants n : number of determinants
@ -392,7 +526,15 @@ h_apply_mrcc_pt2_monoexc
Hermite polynomial Hermite polynomial
`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L53>`_ `hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1181>`_
Undocumented
`hh_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1182>`_
Undocumented
`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L66>`_
< ref | H | Non-ref > matrix < ref | H | Non-ref > matrix
@ -523,7 +665,7 @@ h_apply_mrcc_pt2_monoexc
to be in integer*8 format to be in integer*8 format
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L257>`_ `inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L278>`_
1/i 1/i
@ -541,6 +683,10 @@ h_apply_mrcc_pt2_monoexc
iradix should be -1 in input. iradix should be -1 in input.
`is_generable <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L284>`_
Undocumented
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L52>`_ `iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#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.
@ -559,15 +705,19 @@ h_apply_mrcc_pt2_monoexc
contains the new order of the elements. contains the new order of the elements.
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_ `lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L8>`_
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m) cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L2>`_ `lambda_mrcc_kept <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L10>`_
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m) cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L362>`_ `lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L9>`_
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L399>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -578,7 +728,7 @@ h_apply_mrcc_pt2_monoexc
.br .br
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L425>`_ `lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L462>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -589,7 +739,7 @@ h_apply_mrcc_pt2_monoexc
.br .br
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L295>`_ `lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L332>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -600,7 +750,7 @@ h_apply_mrcc_pt2_monoexc
.br .br
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L491>`_ `lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L528>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -611,19 +761,27 @@ h_apply_mrcc_pt2_monoexc
.br .br
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L93>`_ `logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L91>`_
n! n!
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L406>`_ `lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L395>`_
Transform to lower case Transform to lower case
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L70>`_
Undocumented
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L1>`_
Undocumented
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_ `mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
Undocumented Undocumented
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L7>`_ `mrmode <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L3>`_
Undocumented Undocumented
@ -632,12 +790,24 @@ h_apply_mrcc_pt2_monoexc
D(t) =! D(t) +( B(t)*C(t)) D(t) =! D(t) +( B(t)*C(t))
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L358>`_ `n_ex_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L575>`_
Undocumented
`n_hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L573>`_
Undocumented
`n_pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L574>`_
Undocumented
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L348>`_
Normalizes vector u Normalizes vector u
u is expected to be aligned in memory. u is expected to be aligned in memory.
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L283>`_ `nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L304>`_
Number of current OpenMP threads Number of current OpenMP threads
@ -659,7 +829,7 @@ h_apply_mrcc_pt2_monoexc
.br .br
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_ `ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L162>`_
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
@ -677,6 +847,19 @@ h_apply_mrcc_pt2_monoexc
.br .br
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
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
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_ `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
Undocumented Undocumented
@ -707,6 +890,10 @@ h_apply_mrcc_pt2_monoexc
Undocumented Undocumented
`pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1183>`_
Undocumented
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_ `progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
Current status for displaying progress bars. Global variable. Current status for displaying progress bars. Global variable.
@ -727,6 +914,14 @@ h_apply_mrcc_pt2_monoexc
Current status for displaying progress bars. Global variable. Current status for displaying progress bars. Global variable.
`psi_non_ref_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L609>`_
Undocumented
`psi_non_ref_sorted_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L610>`_
Undocumented
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_ `psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
Locks on ref determinants to fill delta_ij Locks on ref determinants to fill delta_ij
@ -735,6 +930,10 @@ h_apply_mrcc_pt2_monoexc
Recenter two polynomials Recenter two polynomials
`rho_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L618>`_
Undocumented
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_ `rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_
.. math:: .. math::
.br .br
@ -762,10 +961,6 @@ h_apply_mrcc_pt2_monoexc
Undocumented Undocumented
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L1>`_
Undocumented
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_ `run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_
Display a progress bar with documentation of what is happening Display a progress bar with documentation of what is happening
@ -774,7 +969,15 @@ h_apply_mrcc_pt2_monoexc
Undocumented Undocumented
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L59>`_ `searchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L337>`_
Undocumented
`searchexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L388>`_
Undocumented
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L2>`_
Undocumented Undocumented
@ -790,7 +993,7 @@ h_apply_mrcc_pt2_monoexc
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/MRCC_Utils/LinearAlgebra.irp.f#L548>`_ `set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L585>`_
Undocumented Undocumented
@ -800,6 +1003,14 @@ h_apply_mrcc_pt2_monoexc
contains the new order of the elements. contains the new order of the elements.
`sort_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L417>`_
Undocumented
`sort_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L453>`_
Undocumented
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_ `start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
Starts the progress bar Starts the progress bar
@ -817,18 +1028,37 @@ h_apply_mrcc_pt2_monoexc
.br .br
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L326>`_ `tamise_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L495>`_
Uncodumented : TODO
`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L2>`_
Transpose input matrix A into output matrix B
`u_0_h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
.br
n : number of determinants
.br
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L334>`_
Compute <u|u> Compute <u|u>
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L299>`_ `u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L320>`_
Compute <u|v> Compute <u|v>
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L268>`_ `unsortedsearchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L368>`_
Undocumented
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L289>`_
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/MRCC_Utils/util.irp.f#L243>`_ `write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L264>`_
Write the last git commit in file iunit. Write the last git commit in file iunit.

58
plugins/Perturbation/README.rst
View File

@ -88,6 +88,7 @@ Needed Modules
* `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>`_
Documentation Documentation
============= =============
@ -107,13 +108,13 @@ Documentation
Undocumented Undocumented
perturb_buffer_by_mono_delta_rho_one_point perturb_buffer_by_mono_dipole_moment_z
Applly pertubration ``delta_rho_one_point`` 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.
perturb_buffer_by_mono_dipole_moment_z perturb_buffer_by_mono_dummy
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine. routine.
@ -152,13 +153,13 @@ perturb_buffer_by_mono_moller_plesset
routine. routine.
perturb_buffer_delta_rho_one_point perturb_buffer_dipole_moment_z
Applly pertubration ``delta_rho_one_point`` 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.
perturb_buffer_dipole_moment_z perturb_buffer_dummy
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine. routine.
@ -197,27 +198,6 @@ perturb_buffer_moller_plesset
routine. routine.
`pt2_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/delta_rho_perturbation.irp.f#L1>`_
compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
.br
for the various n_st states, at various level of theory.
.br
c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
.br
e_2_pert(i) = c_pert(i) * <det_pert|O|psi(i)>
.br
H_pert_diag(i) = c_pert(i)^2 * <det_pert|O|det_pert>
.br
To get the contribution of the first order :
.br
<O_1> = sum(over i) e_2_pert(i)
.br
To get the contribution of the diagonal elements of the second order :
.br
[ <O_0> + <O_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
.br
`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
@ -239,7 +219,11 @@ perturb_buffer_moller_plesset
.br .br
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L3>`_ `pt2_dummy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L420>`_
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>`_
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.
@ -250,7 +234,7 @@ 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_370#L60>`_ `pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L60>`_
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.
@ -261,7 +245,7 @@ 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_370#L364>`_ `pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L364>`_
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
@ -272,7 +256,7 @@ 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_370#L285>`_ `pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L285>`_
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,
@ -296,7 +280,7 @@ 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_370#L190>`_ `pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L190>`_
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,
@ -331,12 +315,12 @@ perturb_buffer_moller_plesset
.br .br
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L28>`_ `pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L25>`_
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_370#L121>`_ `pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L121>`_
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.
@ -368,7 +352,7 @@ 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#L51>`_ `var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L45>`_
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

1
plugins/Psiref_CAS/.gitignore vendored
View File

@ -3,6 +3,7 @@
.ninja_log .ninja_log
AO_Basis AO_Basis
Bitmask Bitmask
Davidson
Determinants Determinants
Electrons Electrons
Ezfio_files Ezfio_files

1
plugins/Psiref_CAS/README.rst
View File

@ -58,6 +58,7 @@ Needed Modules
.. image:: tree_dependency.png .. image:: tree_dependency.png
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_ * `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
Documentation Documentation
============= =============

77
plugins/Psiref_Utils/README.rst
View File

@ -154,11 +154,11 @@ Documentation
Compute 1st dimension such that it is aligned for vectorization. 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#L283>`_ `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#L382>`_ `approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L371>`_
Undocumented Undocumented
@ -181,19 +181,19 @@ Documentation
Binomial coefficients Binomial coefficients
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L138>`_ `dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L136>`_
Undocumented Undocumented
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L155>`_ `dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L153>`_
n!! n!!
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L176>`_ `dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L197>`_
n!! n!!
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L210>`_ `dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L231>`_
n!! n!!
@ -219,6 +219,10 @@ Documentation
contains the new order of the elements. contains the new order of the elements.
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L41>`_
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#L105>`_
Undocumented Undocumented
@ -236,11 +240,11 @@ Documentation
n! n!
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L125>`_ `fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L123>`_
1/n! 1/n!
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L264>`_ `find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L301>`_
Find A.C = B Find A.C = B
@ -270,7 +274,7 @@ Documentation
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#L210>`_ `get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L247>`_
Find C = A^-1 Find C = A^-1
@ -531,7 +535,7 @@ 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#L257>`_ `inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L278>`_
1/i 1/i
@ -571,7 +575,7 @@ 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/plugins/Psiref_Utils/LinearAlgebra.irp.f#L362>`_ `lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L399>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -582,7 +586,7 @@ Documentation
.br .br
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L425>`_ `lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L462>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -593,7 +597,7 @@ Documentation
.br .br
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L295>`_ `lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L332>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -604,7 +608,7 @@ Documentation
.br .br
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L491>`_ `lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L528>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -615,14 +619,22 @@ Documentation
.br .br
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L93>`_ `logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L91>`_
n! n!
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L406>`_ `lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L395>`_
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>`_
Undocumented
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L1>`_
Undocumented
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_ `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
Multiply two polynomials Multiply two polynomials
D(t) =! D(t) +( B(t)*C(t)) D(t) =! D(t) +( B(t)*C(t))
@ -635,12 +647,12 @@ 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#L358>`_ `normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L348>`_
Normalizes vector u Normalizes vector u
u is expected to be aligned in memory. u is expected to be aligned in memory.
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L283>`_ `nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L304>`_
Number of current OpenMP threads Number of current OpenMP threads
@ -662,7 +674,7 @@ Documentation
.br .br
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_ `ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L162>`_
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
@ -680,6 +692,19 @@ Documentation
.br .br
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
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
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_ `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_
Undocumented Undocumented
@ -860,7 +885,7 @@ 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/plugins/Psiref_Utils/LinearAlgebra.irp.f#L548>`_ `set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L585>`_
Undocumented Undocumented
@ -887,18 +912,22 @@ Documentation
.br .br
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L326>`_ `transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L2>`_
Transpose input matrix A into output matrix B
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L334>`_
Compute <u|u> Compute <u|u>
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L299>`_ `u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L320>`_
Compute <u|v> Compute <u|v>
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L268>`_ `wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L289>`_
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#L243>`_ `write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L264>`_
Write the last git commit in file iunit. Write the last git commit in file iunit.

12
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@ -161,15 +161,19 @@ Documentation
n_double_selectors = number of double excitations in the selectors determinants 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#L30>`_ `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#L31>`_ `psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L33>`_
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_full/selectors.irp.f#L51>`_ `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 Diagonal elements of the H matrix for each selectors
@ -177,7 +181,7 @@ Documentation
Undocumented Undocumented
`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L43>`_ `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 Get the wave function from the qp_run scheduler

0
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36
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@ -0,0 +1,36 @@
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
.ninja_deps
.ninja_log
AO_Basis
Bitmask
Davidson
Determinants
Electrons
Ezfio_files
Generators_full
Hartree_Fock
IRPF90_man
IRPF90_temp
Integrals_Bielec
Integrals_Monoelec
MOGuess
MO_Basis
MRCC_Utils
Makefile
Makefile.depend
Nuclei
Perturbation
Properties
Pseudo
Psiref_CAS
Psiref_Utils
Selectors_full
Utils
ZMQ
ezfio_interface.irp.f
irpf90.make
irpf90_entities
mrcc
mrcepa0
mrsc2
tags

196
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@ -6,7 +6,203 @@ 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
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
Documentation 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.
`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L371>`_
Undocumented
`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L375>`_
Undocumented
`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L367>`_
Undocumented
`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L377>`_
Undocumented
`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L539>`_
Undocumented
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L317>`_
Undocumented
`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L6>`_
Undocumented
`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L468>`_
Undocumented
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L316>`_
Undocumented
`delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L5>`_
Undocumented
`delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L467>`_
Undocumented
`delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L641>`_
Undocumented
`delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L640>`_
Undocumented
`delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L749>`_
Undocumented
`delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L748>`_
Undocumented
`det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L372>`_
Undocumented
`det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L369>`_
Undocumented
`det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L368>`_
Undocumented
`det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L370>`_
Undocumented
`filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L875>`_
Undocumented
`filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L931>`_
Undocumented
`gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L603>`_
Undocumented
`h_ <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L863>`_
Undocumented
`hp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L360>`_
Undocumented
`isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L571>`_
Undocumented
`lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L44>`_
lambda type
`linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L374>`_
Undocumented
`mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L55>`_
Undocumented
`mrcepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0.irp.f#L1>`_
Undocumented
`mrsc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrsc2.irp.f#L1>`_
Undocumented
`mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L375>`_
Collects results from the AO integral calculation
`mrsc2_dressing_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L20>`_
Task for parallel MR-SC2
`mrsc2_dressing_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L11>`_
Task for parallel MR-SC2
`mrsc2_dressing_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L1>`_
Task for parallel MR-SC2
`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc.irp.f#L1>`_
Undocumented
`n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L25>`_
Maximum number of dressed CI iterations
`nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L373>`_
Undocumented
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L62>`_
Undocumented
`pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L308>`_
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 integrals in the push socket
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L3>`_
Undocumented
`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L191>`_
Undocumented
`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L79>`_
Undocumented
`searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L376>`_
Undocumented
`set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L851>`_
Undocumented
`thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_
Threshold on the convergence of the dressed CI energy

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2
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@ -133,7 +133,7 @@ Documentation
: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#L66>`_ `ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L75>`_
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)`

322
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@ -0,0 +1,322 @@
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L2>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L3>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L1>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
N_states lowest eigenvalues of the CI matrix
`dav_det <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L540>`_
Temporary arrays for parallel davidson
.br
Touched in davidson_miniserver_get
`dav_size <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L554>`_
Size of the arrays for Davidson
.br
Touched in davidson_miniserver_get
`dav_ut <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L541>`_
Temporary arrays for parallel davidson
.br
Touched in davidson_miniserver_get
`davidson_add_task <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L175>`_
Undocumented
`davidson_collect <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L118>`_
Undocumented
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L365>`_
Undocumented
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L27>`_
True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L19>`_
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#L56>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
S2_jj : specific diagonal S^2 matrix elements
.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. Assumed > sze
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.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_init <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L143>`_
Undocumented
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
Max number of Davidson iterations
`davidson_miniserver_end <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L495>`_
Undocumented
`davidson_miniserver_get <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L514>`_
Undocumented
`davidson_miniserver_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L465>`_
Undocumented
`davidson_process <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L7>`_
Undocumented
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L327>`_
Undocumented
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L289>`_
Undocumented
`davidson_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L420>`_
Undocumented
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L207>`_
Undocumented
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
Undocumented
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L190>`_
Undocumented
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L198>`_
Undocumented
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L242>`_
Undocumented
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
Max number of Davidson sizes
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
Ordering function for determinants
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L73>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
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.irp.f#L180>`_
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_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L31>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
`max_blocksize <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L569>`_
Undocumented
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
n_states_diag
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L36>`_
Undocumented
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L171>`_
Energy of the current wave function
`shortcut_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L565>`_
Undocumented
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
Uncodumented : TODO
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
Uncodumented : TODO
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
Uncodumented : TODO
`sort_idx_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L568>`_
Undocumented
`sorted_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L567>`_
Undocumented
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
Uncodumented : TODO
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
Thresholds of Davidson's algorithm
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
.br
n : number of determinants
.br
`version_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L566>`_
Undocumented

0
src/Davidson/tree_dependency.png Normal file
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381
src/Determinants/README.rst
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@ -15,23 +15,31 @@ Documentation
.. by the `update_README.py` script. .. by the `update_README.py` script.
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1458>`_ `a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1421>`_
Needed for diag_H_mat_elem Needed for diag_H_mat_elem
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L392>`_ `abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L431>`_
Max and min values of the coefficients Max and min values of the coefficients
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L393>`_ `abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L432>`_
Max and min values of the coefficients Max and min values of the coefficients
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1504>`_ `ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1467>`_
Needed for diag_H_mat_elem Needed for diag_H_mat_elem
`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1713>`_ `apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L747>`_
Undocumented
`apply_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L877>`_
Undocumented
`apply_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L827>`_
Undocumented Undocumented
@ -39,16 +47,24 @@ Documentation
Undocumented Undocumented
`apply_particle <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L855>`_
Undocumented
`apply_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L798>`_
Undocumented
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_ `bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_ `bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L422>`_
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
For alpha/beta determinants For alpha/beta determinants
`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L394>`_ `bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L460>`_
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
For alpha/beta determinants For alpha/beta determinants
@ -58,72 +74,15 @@ Documentation
determinant. F_00 is <i|H|i> = E0. determinant. F_00 is <i|H|i> = E0.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L2>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L38>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L3>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L36>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L1>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L18>`_
N_states lowest eigenvalues of the CI matrix
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L28>`_
Eigenvectors/values of the CI matrix
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
Eigenvectors/values of the CI matrix
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L1>`_
N_states_diag lowest eigenvalues of the CI matrix
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_ `cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
Undocumented Undocumented
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_ `connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L245>`_
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.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
Initial guess vectors are not necessarily orthonormal
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L226>`_
Undocumented Undocumented
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L324>`_ `connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L345>`_
Undocumented Undocumented
@ -136,11 +95,11 @@ Documentation
Undocumented Undocumented
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L844>`_ `create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L807>`_
Undocumented Undocumented
`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L899>`_ `create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L862>`_
Undocumented Undocumented
@ -149,62 +108,6 @@ Documentation
of alpha and beta determinants of alpha and beta determinants
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L626>`_
True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L618>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L18>`_
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/Determinants/davidson.irp.f#L288>`_
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
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L1>`_
Max number of Davidson iterations
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L9>`_
Max number of Davidson sizes
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_ `decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
Decodes the exc arrays returned by get_excitation. Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes h1,h2 : Holes
@ -213,6 +116,14 @@ Documentation
degree : Degree of excitation degree : Degree of excitation
`decode_exc_int2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes
p1,p2 : Particles
s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation
`det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_ `det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_
Norm of the alpha and beta spin determinants in the wave function: Norm of the alpha and beta spin determinants in the wave function:
.br .br
@ -225,15 +136,11 @@ Documentation
||Da||_i \sum_j C_{ij}**2 ||Da||_i \sum_j C_{ij}**2
`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L139>`_ `det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
det_coef det_coef
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_ `det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
Undocumented
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L235>`_
det_occ det_occ
@ -245,44 +152,29 @@ Documentation
Transform a determinant to an occupation pattern Transform a determinant to an occupation pattern
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L1>`_ `detcmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L723>`_
Undocumented
`deteq <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L706>`_
Undocumented
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
Diagonalization algorithm (Davidson or Lapack) Diagonalization algorithm (Davidson or Lapack)
`diag_h_elements_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L29>`_ `diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1359>`_
Eigenvectors/values of the CI matrix
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1396>`_
Computes <i|H|i> Computes <i|H|i>
`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1327>`_ `diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1290>`_
Computes <i|H|i> when i is at most a double excitation from Computes <i|H|i> when i is at most a double excitation from
a reference. a reference.
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L258>`_ `diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L302>`_
Replace the coefficients of the CI states by the coefficients of the You enter with nstates vectors in u_0 that may be coupled by S^2
eigenstates of the CI matrix
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L73>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L48>`_
Replace the coefficients of the CI states_diag by the coefficients of the
eigenstates of the CI matrix
`diagonalize_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values.
`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L268>`_
You enter with nstates vectors in psi_coefs_inout that may be coupled by S^2
The subroutine diagonalize the S^2 operator in the basis of these states. The subroutine diagonalize the S^2 operator in the basis of these states.
The vectors that you obtain in output are no more coupled by S^2, The vectors that you obtain in output are no more coupled by S^2,
which does not necessary mean that they are eigenfunction of S^2. which does not necessary mean that they are eigenfunction of S^2.
@ -349,7 +241,7 @@ Documentation
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L231>`_ `filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L232>`_
returns the array idx which contains the index of the returns the array idx which contains the index of the
.br .br
determinants in the array key1 that interact determinants in the array key1 that interact
@ -359,7 +251,7 @@ Documentation
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L327>`_ `filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L326>`_
standard filter_connected_i_H_psi but returns in addition standard filter_connected_i_H_psi but returns in addition
.br .br
the array of the index of the non connected determinants to key1 the array of the index of the non connected determinants to key1
@ -371,18 +263,22 @@ Documentation
to repeat the excitations to repeat the excitations
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_lowest_state.irp.f#L1>`_ `flip_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L354>`_
Select all the determinants with the lowest energy as a starting point. Undocumented
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_ `generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
Create a wave function from all possible alpha x beta determinants Create a wave function from all possible alpha x beta determinants
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_ `get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L208>`_
Returns the two excitation operators between two doubly excited determinants and the phase Returns the two excitation operators between two doubly excited determinants and the phase
`get_double_excitation_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1530>`_
Undocumented
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_ `get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
Returns the excitation operators between two determinants and the phase Returns the excitation operators between two determinants and the phase
@ -391,7 +287,7 @@ Documentation
Returns the excitation degree between two determinants Returns the excitation degree between two determinants
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1232>`_ `get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1200>`_
Applies get_excitation_degree to an array of determinants Applies get_excitation_degree to an array of determinants
@ -407,27 +303,23 @@ Documentation
Returns the index of the determinant in the ``psi_det_sorted_bit`` array Returns the index of the determinant in the ``psi_det_sorted_bit`` array
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L277>`_ `get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L343>`_
Returns the excitation operator between two singly excited determinants and the phase Returns the excitation operator between two singly excited determinants and the phase
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1550>`_ `get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1513>`_
Returns a list of occupation numbers from a bitstring Returns a list of occupation numbers from a bitstring
`get_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1627>`_
Returns the phase between key1 and key2
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_ `get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
Returns <S^2> Returns <S^2>
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L109>`_ `get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L253>`_
Undocumented
`get_s2_u0_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
Undocumented
`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L217>`_
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j) psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
@ -458,27 +350,19 @@ Documentation
Undocumented Undocumented
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1593>`_ `i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L500>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L434>`_
Returns <i|H|j> where i and j are determinants Returns <i|H|j> where i and j are determinants
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L570>`_ `i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L602>`_
Returns <i|H|j> where i and j are determinants Returns <i|H|j> where i and j are determinants
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L706>`_ `i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L704>`_
Returns <i|H|j> where i and j are determinants Returns <i|H|j> where i and j are determinants
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L971>`_ `i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L938>`_
Computes <i|H|Psi> = \sum_J c_J <i|H|J>. Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
.br .br
Uses filter_connected_i_H_psi0 to get all the |J> to which |i> Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
@ -487,14 +371,14 @@ Documentation
minilists minilists
`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1027>`_ `i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L994>`_
Computes <i|H|Psi> = \sum_J c_J <i|H|J>. Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
.br .br
Uses filter_connected_i_H_psi0 to get all the |J> to which |i> 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. is connected. The |J> are searched in short pre-computed lists.
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1129>`_ `i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1097>`_
<key|H|psi> for the various Nstate <key|H|psi> for the various Nstate
.br .br
returns in addition returns in addition
@ -508,7 +392,7 @@ Documentation
to repeat the excitations to repeat the excitations
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1176>`_ `i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1144>`_
<key|H|psi> for the various Nstate <key|H|psi> for the various Nstate
.br .br
returns in addition returns in addition
@ -522,10 +406,17 @@ Documentation
to repeat the excitations to repeat the excitations
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1082>`_ `i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1050>`_
<key|H|psi> for the various Nstates <key|H|psi> for the various Nstates
`i_s2_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L421>`_
Computes <i|S2|Psi> = \sum_J c_J <i|S2|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.
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_ `idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
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.
@ -537,11 +428,15 @@ Documentation
idx_non_cas gives the indice of the determinant in psi_det. idx_non_cas gives the indice of the determinant in psi_det.
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L159>`_ `is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
Undocumented Undocumented
`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_ `is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L212>`_
Undocumented
`is_generable_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L191>`_
Undocumented Undocumented
@ -557,7 +452,7 @@ Documentation
Undocumented Undocumented
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L33>`_ `max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L50>`_
Maximum degree of excitation in the wf Maximum degree of excitation in the wf
@ -573,7 +468,7 @@ Documentation
Undocumented Undocumented
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_ `n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L20>`_
Number of determinants in the wave function Number of determinants in the wave function
@ -598,7 +493,7 @@ Documentation
Maximum number of determinants diagonalized by Jacobi Maximum number of determinants diagonalized by Jacobi
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L293>`_ `n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L236>`_
Max number of determinants in the wave function when you select for a given property Max number of determinants in the wave function when you select for a given property
@ -630,10 +525,6 @@ Documentation
Number of states to consider Number of states to consider
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/options.irp.f#L1>`_
Number of states to consider for the diagonalization
`neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_ `neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_
n_couples is the number of couples of orbitals to be checked n_couples is the number of couples of orbitals to be checked
couples(i,1) = first orbital of the ith couple couples(i,1) = first orbital of the ith couple
@ -696,15 +587,15 @@ Documentation
rho(alpha) - rho(beta) rho(alpha) - rho(beta)
`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_ `only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L274>`_ `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L292>`_
Contribution of determinants to the state-averaged density Contribution of determinants to the state-averaged density
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_ `psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L326>`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
@ -756,7 +647,7 @@ Documentation
function. function.
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L228>`_ `psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L246>`_
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
@ -765,26 +656,26 @@ Documentation
Undocumented Undocumented
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L390>`_ `psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L429>`_
Max and min values of the coefficients Max and min values of the coefficients
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_ `psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L430>`_
Max and min values of the coefficients Max and min values of the coefficients
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_ `psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L325>`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_ `psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L373>`_
Determinants on which we apply <i|H|psi> for perturbation. Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave to accelerate the search of a random determinant in the wave
function. function.
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L66>`_ `psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L83>`_
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
is empty is empty
@ -805,15 +696,15 @@ Documentation
Unique beta determinants Unique beta determinants
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L48>`_ `psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_
Size of the psi_det/psi_coef arrays Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_ `psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L324>`_
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_ `psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L372>`_
Determinants on which we apply <i|H|psi> for perturbation. Determinants on which we apply <i|H|psi> for perturbation.
They are sorted by determinants interpreted as integers. Useful They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave to accelerate the search of a random determinant in the wave
@ -860,7 +751,7 @@ Documentation
Undocumented Undocumented
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L415>`_ `read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L454>`_
Reads the determinants from the EZFIO file Reads the determinants from the EZFIO file
@ -885,11 +776,25 @@ Documentation
be set before calling this function. be set before calling this function.
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L255>`_ `s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L198>`_
Force the wave function to be an eigenfunction of S^2 Force the wave function to be an eigenfunction of S^2
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L67>`_ `s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L105>`_
Computes v_0 = S^2|u_0>
.br
n : number of determinants
.br
`s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L121>`_
Computes v_0 = S^2|u_0>
.br
n : number of determinants
.br
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L66>`_
array of the averaged values of the S^2 operator on the various states array of the averaged values of the S^2 operator on the various states
@ -913,23 +818,23 @@ Documentation
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L461>`_ `save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L500>`_
Undocumented Undocumented
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L472>`_ `save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L511>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L491>`_ `save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L530>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L579>`_ `save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L618>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L482>`_ `save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L521>`_
Save the wave function into the EZFIO file Save the wave function into the EZFIO file
@ -947,49 +852,25 @@ Documentation
for a given couple of hole/particle excitations i. for a given couple of hole/particle excitations i.
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L234>`_ `sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L386>`_
Uncodumented : TODO
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L164>`_
Uncodumented : TODO
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L135>`_
Uncodumented : TODO
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
Determinants are sorted are sorted according to their det_search_key. Determinants are sorted are sorted according to their det_search_key.
Useful to accelerate the search of a random determinant in the wave Useful to accelerate the search of a random determinant in the wave
function. function.
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_ `spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
Return an integer*8 corresponding to a determinant index for searching Return an integer(8) corresponding to a determinant index for searching
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_ `state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_
Weights in the state-average calculation of the density matrix Weights in the state-average calculation of the density matrix
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_ `target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L140>`_
Uncodumented : TODO
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
Energy that should be obtained when truncating the wave function (optional) Energy that should be obtained when truncating the wave function (optional)
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_ `threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L217>`_
convergence of the correlation energy of SC2 iterations
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L197>`_
Thresholds of Davidson's algorithm
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L274>`_
Thresholds on generators (fraction of the norm) Thresholds on generators (fraction of the norm)
@ -997,8 +878,8 @@ Documentation
Thresholds on selectors (fraction of the norm) Thresholds on selectors (fraction of the norm)
`u0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1566>`_ `u_0_s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L78>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0> Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
.br .br
n : number of determinants n : number of determinants
.br .br

2
src/Electrons/README.rst
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@ -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#L28>`_ `elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L25>`_
Numbers of electrons alpha ("up") Numbers of electrons alpha ("up")

16
src/Ezfio_files/README.rst
View File

@ -219,6 +219,10 @@ output_cas_sd
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_determinants
Output file for Determinants Output file for Determinants
@ -235,6 +239,10 @@ output_full_ci
Output file for Full_CI Output file for Full_CI
output_full_ci_zmq
Output file for Full_CI_ZMQ
output_generators_cas output_generators_cas
Output file for Generators_CAS Output file for Generators_CAS
@ -267,14 +275,14 @@ output_moguess
Output file for MOGuess Output file for MOGuess
output_mrcc_cassd
Output file for MRCC_CASSD
output_mrcc_utils output_mrcc_utils
Output file for MRCC_Utils Output file for MRCC_Utils
output_mrcepa0
Output file for mrcepa0
output_nuclei output_nuclei
Output file for Nuclei Output file for Nuclei

130
src/Integrals_Bielec/README.rst
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@ -45,7 +45,7 @@ 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#L42>`_ `add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L40>`_
Adds integrals to tha MO map according to some bitmask Adds integrals to tha MO map according to some bitmask
@ -54,7 +54,7 @@ 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#L412>`_ `ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L414>`_
Needed to compute Schwartz inequalities Needed to compute Schwartz inequalities
@ -68,7 +68,7 @@ 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#L181>`_ `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#L123>`_
Collects results from the AO integral calculation Collects results from the AO integral calculation
@ -84,11 +84,23 @@ Documentation
Computes a buffer of integrals. i is the ID of the current thread. Computes a buffer of integrals. i is the ID of the current thread.
`ao_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L123>`_
Cache of AO integrals for fast access
`ao_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
Min and max values of the AOs for which the integrals are in the cache
`ao_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L112>`_
Min and max values of the AOs for which the integrals are in the cache
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_ `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
AO integrals AO integrals
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L46>`_ `ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L44>`_
If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
@ -108,11 +120,11 @@ Documentation
Undocumented Undocumented
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_ `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#L490>`_ `clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L514>`_
Frees the memory of the MO map Frees the memory of the MO map
@ -120,15 +132,15 @@ 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#L1172>`_ `compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1174>`_
Parallel client for AO integrals Parallel client for AO integrals
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_ `disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L25>`_
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#L68>`_ `disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L63>`_
Read/Write MO integrals from/to disk [ Write | Read | None ] Read/Write MO integrals from/to disk [ Write | Read | None ]
@ -136,15 +148,15 @@ Documentation
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_561#L3>`_ `dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#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_561#L137>`_ `dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L137>`_
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#L575>`_ `eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L577>`_
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)
@ -166,148 +178,156 @@ Documentation
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#L437>`_ `general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L439>`_
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
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_ `get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L155>`_
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#L137>`_ `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#L172>`_ `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#L214>`_ `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#L279>`_ `get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L374>`_
Returns one integral <ij|kl> in the MO basis Returns one integral <ij|kl> in the MO basis
`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L297>`_ `get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L405>`_
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#L332>`_ `get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L438>`_
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_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L363>`_ `get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L469>`_
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#L417>`_ `get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L523>`_
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#L789>`_ `give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L791>`_
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#L708>`_ `i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L710>`_
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#L852>`_ `i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L854>`_
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#L972>`_ `i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L974>`_
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#L1026>`_ `i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1028>`_
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#L886>`_ `i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L888>`_
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#L744>`_ `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#L1088>`_ `i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1090>`_
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#L249>`_ `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#L263>`_ `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#L632>`_ `integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L634>`_
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_561#L89>`_ `load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L89>`_
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_561#L223>`_ `load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L223>`_
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#L320>`_ `mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L425>`_
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#L446>`_ `mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L445>`_
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#L448>`_ `mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
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#L314>`_ `mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
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#L447>`_ `mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
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#L313>`_ `mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
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#L312>`_ `mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L311>`_
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_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_ `mo_bielec_integral_mipi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L472>`_
<mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
`mo_bielec_integral_mipi_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
<mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L497>`_
Needed to compute Schwartz inequalities Needed to compute Schwartz inequalities
@ -319,11 +339,23 @@ Documentation
Computes an unique index for i,j,k,l integrals Computes an unique index for i,j,k,l integrals
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L236>`_ `mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L340>`_
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#L330>`_
Min and max values of the MOs for which the integrals are in the cache
`mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L329>`_
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#L86>`_ `mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L82>`_
If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
@ -331,20 +363,16 @@ Documentation
Aligned n_pt_max_integrals Aligned n_pt_max_integrals
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L775>`_ `n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L777>`_
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)
`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L502>`_ `provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L526>`_
Undocumented Undocumented
`pull_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
How the collector pulls the computed integrals
`push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_ `push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_
Push integrals in the push socket Push integrals in the push socket

38
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@ -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#L85>`_ `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(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#L130>`_ `ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L144>`_
Local pseudo-potential Local pseudo-potential
@ -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#L230>`_ `give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L228>`_
Undocumented Undocumented
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_ `i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L356>`_
Undocumented Undocumented
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_ `i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L427>`_
Undocumented Undocumented
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_ `int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L498>`_
Undocumented Undocumented
@ -200,7 +200,7 @@ Documentation
interaction nuclear electron on the MO basis interaction nuclear electron on the MO basis
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L30>`_ `mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L28>`_
mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)> mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
where Rk is the geometry of the kth atom where Rk is the geometry of the kth atom
@ -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#L150>`_ `nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L148>`_
Undocumented Undocumented
@ -259,27 +259,27 @@ Documentation
Undocumented Undocumented
`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_ `pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L260>`_
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#L249>`_ `pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L278>`_
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#L230>`_ `pseudo_n_k_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_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L248>`_ `pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L277>`_
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#L229>`_ `pseudo_v_k_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_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L247>`_ `pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L276>`_
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#L481>`_ `v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L479>`_
Undocumented Undocumented
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_ `v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L543>`_
Undocumented Undocumented
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_ `v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L527>`_
Undocumented Undocumented
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_ `v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L556>`_
Undocumented Undocumented
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_ `wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L572>`_
Undocumented Undocumented

2
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@ -38,7 +38,7 @@ Documentation
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#L24>`_ `nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L26>`_
Nuclear charges Nuclear charges

77
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@ -28,11 +28,11 @@ Documentation
Compute 1st dimension such that it is aligned for vectorization. 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#L283>`_ `apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/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/src/Utils/util.irp.f#L382>`_ `approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L371>`_
Undocumented Undocumented
@ -55,19 +55,19 @@ Documentation
Binomial coefficients Binomial coefficients
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_ `dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L136>`_
Undocumented Undocumented
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_ `dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L153>`_
n!! n!!
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_ `dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
n!! n!!
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_ `dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L231>`_
n!! n!!
@ -93,6 +93,10 @@ Documentation
contains the new order of the elements. contains the new order of the elements.
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L41>`_
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#L105>`_
Undocumented Undocumented
@ -106,11 +110,11 @@ Documentation
n! n!
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_ `fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L123>`_
1/n! 1/n!
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L264>`_ `find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L301>`_
Find A.C = B Find A.C = B
@ -136,7 +140,7 @@ Documentation
Undocumented Undocumented
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L210>`_ `get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
Find C = A^-1 Find C = A^-1
@ -372,7 +376,7 @@ 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#L257>`_ `inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L278>`_
1/i 1/i
@ -408,7 +412,7 @@ 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#L362>`_ `lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L399>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -419,7 +423,7 @@ Documentation
.br .br
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L425>`_ `lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L462>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -430,7 +434,7 @@ Documentation
.br .br
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L295>`_ `lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L332>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -441,7 +445,7 @@ Documentation
.br .br
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L491>`_ `lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L528>`_
Diagonalize matrix H Diagonalize matrix H
.br .br
H is untouched between input and ouptut H is untouched between input and ouptut
@ -452,25 +456,33 @@ Documentation
.br .br
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_ `logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L91>`_
n! n!
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L406>`_ `lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L395>`_
Transform to lower case Transform to lower case
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L70>`_
Undocumented
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L1>`_
Undocumented
`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#L264>`_
Multiply two polynomials Multiply two polynomials
D(t) =! D(t) +( B(t)*C(t)) D(t) =! D(t) +( B(t)*C(t))
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L358>`_ `normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L348>`_
Normalizes vector u Normalizes vector u
u is expected to be aligned in memory. u is expected to be aligned in memory.
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L283>`_ `nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
Number of current OpenMP threads Number of current OpenMP threads
@ -492,7 +504,7 @@ Documentation
.br .br
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_ `ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L162>`_
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
@ -510,6 +522,19 @@ Documentation
.br .br
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
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
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_ `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
Undocumented Undocumented
@ -607,7 +632,7 @@ 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#L548>`_ `set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
Undocumented Undocumented
@ -634,18 +659,22 @@ Documentation
.br .br
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L326>`_ `transpose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L2>`_
Transpose input matrix A into output matrix B
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L334>`_
Compute <u|u> Compute <u|u>
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_ `u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L320>`_
Compute <u|v> Compute <u|v>
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_ `wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L289>`_
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/src/Utils/util.irp.f#L243>`_ `write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L264>`_
Write the last git commit in file iunit. Write the last git commit in file iunit.

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@ -21,59 +21,67 @@ 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#L577>`_ `add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L677>`_
Get a task from the task server Get a task from the task server
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L500>`_ `connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L594>`_
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#L541>`_ `disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
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#L465>`_ `end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L559>`_
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#L305>`_ `end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L419>`_
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#L335>`_ `end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L437>`_
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#L375>`_ `end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L456>`_
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#L687>`_ `end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L401>`_
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#L790>`_
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#L637>`_ `get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L737>`_
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#L424>`_ `new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L490>`_
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#L153>`_ `new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L164>`_
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#L209>`_ `new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L224>`_
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#L253>`_ `new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L300>`_
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_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L118>`_ `new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L360>`_
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#L126>`_
Socket on which the qp_run process replies Socket on which the qp_run process replies
@ -82,29 +90,41 @@ 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#L63>`_ `reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L67>`_
Undocumented Socket which pulls the results (2)
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L76>`_ `switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L84>`_
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#L608>`_ `task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L708>`_
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#L855>`_
Undocumented
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L879>`_
Wait for the ZMQ state to be ready
`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L907>`_
Wait for the ZMQ state to be ready
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_ `zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_
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#L716>`_ `zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L813>`_
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_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L105>`_ `zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L113>`_
Return the value of the ZMQ port from the corresponding integer Return the value of the ZMQ port from the corresponding integer
@ -113,6 +133,10 @@ 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#L530>`_
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#L45>`_ `zmq_socket_pair_inproc_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)
@ -133,6 +157,10 @@ Documentation
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#L416>`_ `zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L49>`_
Socket which pulls the results (2)
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L482>`_
Threads executing work through the ZeroMQ interface Threads executing work through the ZeroMQ interface

0
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