LCPQ/quantum_package
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Code Issues Releases Wiki Activity

Merge branch 'garniron-master' into develop

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This commit is contained in:
Anthony Scemama 2017-01-13 13:20:26 +01:00
commit 89154c665a
75 changed files with 3731 additions and 1211 deletions
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4
README.md
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@ -137,6 +137,10 @@ interface: ezfio
#FAQ
### Opam error: cryptokit
You need to install `gmp-dev`.
### Error: ezfio_* is already defined.
#### Why ?

14
configure vendored
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@ -102,7 +102,7 @@ curl = Info(
default_path=join(QP_ROOT_BIN, "curl"))
zlib = Info(
url='http://zlib.net/zlib-1.2.8.tar.gz',
url='http://www.zlib.net/zlib-1.2.10.tar.gz',
description=' zlib',
default_path=join(QP_ROOT_LIB, "libz.a"))
@ -496,15 +496,21 @@ def create_ninja_and_rc(l_installed):
'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"',
'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include',
'',
'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
'',
'# Choose the correct network interface',
'# export QP_NIC=ib0',
'# export QP_NIC=eth0',
""
''
]
qp_opam_root = os.getenv('OPAMROOT')
if not qp_opam_root:
qp_opam_root = '${HOME}/.opam'
l_rc.append('export QP_OPAM={0}'.format(qp_opam_root))
l_rc.append('source ${QP_OPAM}/opam-init/init.sh > /dev/null 2> /dev/null || true')
l_rc.append('')
path = join(QP_ROOT, "quantum_package.rc")
with open(path, "w+") as f:
f.write("\n".join(l_rc))

14
ocaml/Basis.ml
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@ -36,9 +36,11 @@ let read_element in_channel at_number element =
let to_string_general ~fmt ~atom_sep b =
let to_string_general ~fmt ~atom_sep ?ele_array b =
let new_nucleus n =
Printf.sprintf "Atom %d" n
match ele_array with
| None -> Printf.sprintf "Atom %d" n
| Some x -> Printf.sprintf "%s" (Element.to_string x.(n-1))
in
let rec do_work accu current_nucleus = function
| [] -> List.rev accu
@ -56,12 +58,12 @@ let to_string_general ~fmt ~atom_sep b =
do_work [new_nucleus 1] 1 b
|> String.concat ~sep:"\n"
let to_string_gamess =
to_string_general ~fmt:Gto.Gamess ~atom_sep:""
let to_string_gamess ?ele_array =
to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:""
let to_string_gaussian b =
let to_string_gaussian ?ele_array b =
String.concat ~sep:"\n"
[ to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
[ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
let to_string ?(fmt=Gto.Gamess) =
match fmt with

2
ocaml/Basis.mli
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@ -14,7 +14,7 @@ val read_element :
in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list
(** Convert the basis to a string *)
val to_string : ?fmt:Gto.fmt -> (Gto.t * Nucl_number.t) list -> string
val to_string : ?fmt:Gto.fmt -> ?ele_array:Element.t array -> (Gto.t * Nucl_number.t) list -> string
(** Convert the basis to an MD5 hash *)
val to_md5 : (Gto.t * Nucl_number.t) list -> MD5.t

1
plugins/All_singles/README.rst
View File

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

0
plugins/All_singles/tree_dependency.png Normal file
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1
plugins/CAS_SD/.gitignore vendored
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@ -3,6 +3,7 @@
.ninja_log
AO_Basis
Bitmask
Davidson
Determinants
Electrons
Ezfio_files

26
plugins/CAS_SD/README.rst
View File

@ -107,6 +107,7 @@ Needed Modules
* `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_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
Documentation
=============
@ -193,31 +194,6 @@ h_apply_cas_s_selected_monoexc
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
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.

2
plugins/Full_CI/.gitignore vendored
View File

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

138
plugins/Full_CI/README.rst
View File

@ -16,6 +16,7 @@ Needed Modules
* `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>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
Documentation
=============
@ -77,6 +78,31 @@ h_apply_fci_monoexc
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.
@ -144,118 +170,6 @@ h_apply_fci_pt2_slave_tcp
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>`_
Undocumented

461
plugins/Full_CI_ZMQ/README.rst Normal file
View File

@ -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

450
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -96,11 +96,14 @@ program fci_zmq
if(do_pt2_end)then
print*,'Last iteration only to compute the PT2'
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
TOUCH threshold_selectors threshold_generators
!threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
!threshold_generators = max(threshold_generators,threshold_generators_pt2)
!TOUCH threshold_selectors threshold_generators
threshold_selectors = 1.d0
threshold_generators = 1d0
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ZMQ_selection(0, pt2)
!call ZMQ_selection(0, pt2)! pour non-stochastic
call ZMQ_pt2(pt2)
print *, 'Final step'
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
@ -119,6 +122,145 @@ program fci_zmq
end
subroutine ZMQ_pt2(pt2)
use f77_zmq
use selection_types
implicit none
character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
type(selection_buffer) :: b
integer, external :: omp_get_thread_num
double precision, intent(out) :: pt2(N_states)
double precision, allocatable :: pt2_detail(:,:), comb(:)
logical, allocatable :: computed(:)
integer, allocatable :: tbc(:)
integer :: i, j, Ncomb, generator_per_task, i_generator_end
integer, external :: pt2_find
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
double precision, external :: omp_get_wtime
double precision :: time0, time
allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
provide nproc
!call random_seed()
computed = .false.
tbc(0) = first_det_of_comb - 1
do i=1, tbc(0)
tbc(i) = i
computed(i) = .true.
end do
pt2_detail = 0d0
time0 = omp_get_wtime()
print *, "grep - time - avg - err - n_combs"
do while(.true.)
call new_parallel_job(zmq_to_qp_run_socket,"pt2")
call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
call zmq_set_running(zmq_to_qp_run_socket)
call create_selection_buffer(1, 1*2, b)
call get_carlo_workbatch(1d-3, computed, comb, Ncomb, tbc)
generator_per_task = 1 ! tbc(0)/300 + 1
print *, 'TASKS REVERSED'
!do i=1,tbc(0),generator_per_task
do i=1,tbc(0) ! generator_per_task
i_generator_end = min(i+generator_per_task-1, tbc(0))
!print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
if(i > 10) then
integer :: zero
zero = 0
write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end)
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
else
do j=1,8
write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
end if
end do
print *, "tasked"
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call pt2_collector(b, pt2_detail)
else
call pt2_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
double precision :: E0, avg, eqt
call do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
!END LOOP?
integer :: tooth
call get_first_tooth(computed, tooth)
!print *, "TOOTH ", tooth
!!! ASSERT
!do i=1,first_det_of_teeth(tooth)
! if(not(computed(i))) stop "deter non calc"
!end do
!logical :: ok
!ok = .false.
!do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)
! if(not(computed(i))) ok = .true.
!end do
!if(not(ok)) stop "not OK..."
!!!!!
double precision :: prop
if(Nabove(tooth) >= 30) then
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
prop = prop / weight(first_det_of_teeth(tooth))
E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
avg = E0 + (sumabove(tooth) / Nabove(tooth))
eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
time = omp_get_wtime()
print "(A, 5(E15.7))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth)
else
print *, Nabove(tooth), "< 30 combs"
end if
tbc(0) = 0
end do
pt2 = 0d0
end subroutine
subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
integer, intent(in) :: tbc(0:N_det_generators), Ncomb
double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators)
double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
integer :: i, dets(comb_teeth)
double precision :: myVal, myVal2
do i=1,Ncomb
call get_comb(comb(i), dets)
myVal = 0d0
myVal2 = 0d0
do j=comb_teeth,1,-1
myVal += pt2_detail(1, dets(j)) / weight(dets(j)) * comb_step
sumabove(j) += myVal
sum2above(j) += myVal**2
Nabove(j) += 1
end do
end do
end subroutine
subroutine ZMQ_selection(N_in, pt2)
@ -136,43 +278,38 @@ subroutine ZMQ_selection(N_in, pt2)
double precision, intent(out) :: pt2(N_states)
if (.True.) then
PROVIDE pt2_e0_denominator
N = max(N_in,1)
provide nproc
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call zmq_set_running(zmq_to_qp_run_socket)
call create_selection_buffer(N, N*2, b)
endif
N = max(N_in,1)
provide nproc
provide ci_electronic_energy
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
call zmq_set_running(zmq_to_qp_run_socket)
call create_selection_buffer(N, N*2, b)
integer :: i_generator, i_generator_start, i_generator_max, step
! step = int(max(1.,10*elec_num/mo_tot_num)
step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
step = max(1,step)
do i= 1, N_det_generators,step
i_generator_start = i
i_generator_max = min(i+step-1,N_det_generators)
do i= N_det_generators, 1, -step
i_generator_start = max(i-step+1,1)
i_generator_max = i
write(task,*) i_generator_start, i_generator_max, 1, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call selection_collector(b, pt2)
else
call selection_slave_inproc(i)
endif
!$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built)
i = omp_get_thread_num()
if (i==0) then
call selection_collector(b, pt2)
else
call selection_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
if (N_in > 0) then
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
call copy_H_apply_buffer_to_wf()
if (s2_eig) then
call make_s2_eigenfunction
endif
endif
end subroutine
@ -181,9 +318,75 @@ subroutine selection_slave_inproc(i)
implicit none
integer, intent(in) :: i
call run_selection_slave(1,i,pt2_e0_denominator)
call run_selection_slave(1,i,ci_electronic_energy)
end
subroutine pt2_slave_inproc(i)
implicit none
integer, intent(in) :: i
call run_pt2_slave(1,i,ci_electronic_energy)
end
subroutine pt2_collector(b, pt2_detail)
use f77_zmq
use selection_types
use bitmasks
implicit none
type(selection_buffer), intent(inout) :: b
double precision, intent(inout) :: pt2_detail(N_states, N_det)
double precision :: pt2_mwen(N_states, N_det)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
integer :: msg_size, rc, more
integer :: acc, i, j, robin, N, ntask
double precision, allocatable :: val(:)
integer(bit_kind), allocatable :: det(:,:,:)
integer, allocatable :: task_id(:)
integer :: done, Nindex
integer, allocatable :: index(:)
real :: time, time0
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det))
done = 0
more = 1
!pt2_detail = 0d0
call CPU_TIME(time0)
do while (more == 1)
call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
do i=1,Nindex
pt2_detail(:, index(i)) += pt2_mwen(:,i)
end do
!do i=1, N
! call add_to_selection_buffer(b, det(1,1,i), val(i))
!end do
do i=1, ntask
if(task_id(i) == 0) then
print *, "Error in collector"
endif
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
end do
done += ntask
call CPU_TIME(time)
! print *, "DONE" , done, time - time0
end do
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
call sort_selection_buffer(b)
end subroutine
subroutine selection_collector(b, pt2)
use f77_zmq
use selection_types
@ -238,3 +441,194 @@ subroutine selection_collector(b, pt2)
call sort_selection_buffer(b)
end subroutine
integer function pt2_find(v, w)
implicit none
double precision :: v, w(N_det)
integer :: i,l,h
l = 0
h = N_det-1
do while(h >= l)
i = (h+l)/2
if(w(i+1) > v) then
h = i-1
else
l = i+1
end if
end do
pt2_find = l+1
end function
BEGIN_PROVIDER [ integer, comb_teeth ]
implicit none
comb_teeth = 100
END_PROVIDER
subroutine get_first_tooth(computed, first_teeth)
implicit none
logical, intent(in) :: computed(N_det_generators)
integer, intent(out) :: first_teeth
integer :: i
first_teeth = 1
do i=first_det_of_comb, N_det_generators
if(not(computed(i))) then
first_teeth = i
exit
end if
end do
do i=comb_teeth, 1, -1
if(first_det_of_teeth(i) < first_teeth) then
first_teeth = i
exit
end if
end do
end subroutine
subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
implicit none
double precision, intent(in) :: maxWorkload
double precision, intent(out) :: comb(N_det_generators)
integer, intent(inout) :: tbc(0:N_det_generators)
integer, intent(out) :: Ncomb
logical, intent(inout) :: computed(N_det_generators)
integer :: i, dets(comb_teeth)
double precision :: myWorkload
myWorkload = 0d0
do i=1,size(comb)
call RANDOM_NUMBER(comb(i))
comb(i) = comb(i) * comb_step
call add_comb(comb(i), computed, tbc, myWorkload)
Ncomb = i
if(myWorkload > maxWorkload .and. i >= 50) exit
end do
call reorder_tbc(tbc)
end subroutine
subroutine reorder_tbc(tbc)
implicit none
integer, intent(inout) :: tbc(0:N_det_generators)
logical, allocatable :: ltbc(:)
integer :: i, ci
allocate(ltbc(N_det_generators))
ltbc = .false.
do i=1,tbc(0)
ltbc(tbc(i)) = .true.
end do
ci = 0
do i=1,N_det_generators
if(ltbc(i)) then
ci += 1
tbc(ci) = i
end if
end do
end subroutine
subroutine get_comb(stato, dets)
implicit none
double precision, intent(in) :: stato
integer, intent(out) :: dets(comb_teeth)
double precision :: curs
integer :: j
integer, external :: pt2_find
curs = 1d0 - stato
do j = comb_teeth, 1, -1
dets(j) = pt2_find(curs, cweight)
curs -= comb_step
end do
end subroutine
subroutine add_comb(comb, computed, tbc, workload)
implicit none
double precision, intent(in) :: comb
logical, intent(inout) :: computed(N_det_generators)
double precision, intent(inout) :: workload
integer, intent(inout) :: tbc(0:N_det_generators)
integer :: i, dets(comb_teeth)
call get_comb(comb, dets)
do i = 1, comb_teeth
if(not(computed(dets(i)))) then
tbc(0) += 1
tbc(tbc(0)) = dets(i)
workload += comb_workload(dets(i))
computed(dets(i)) = .true.
end if
end do
end subroutine
BEGIN_PROVIDER [ double precision, weight, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, cweight, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, comb_workload, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, comb_step ]
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
implicit none
integer :: i
double precision :: norm_left, stato
integer, external :: pt2_find
weight(1) = psi_coef_generators(1,1)**2
cweight(1) = psi_coef_generators(1,1)**2
do i=2,N_det_generators
weight(i) = psi_coef_generators(i,1)**2
cweight(i) = cweight(i-1) + psi_coef_generators(i,1)**2
end do
weight = weight / cweight(N_det_generators)
cweight = cweight / cweight(N_det_generators)
comb_workload = 1d0 / dfloat(N_det_generators)
norm_left = 1d0
comb_step = 1d0/dfloat(comb_teeth)
do i=1,N_det_generators
if(weight(i)/norm_left < comb_step/2d0) then
first_det_of_comb = i
exit
end if
norm_left -= weight(i)
end do
comb_step = 1d0 / dfloat(comb_teeth) * (1d0 - cweight(first_det_of_comb-1))
stato = 1d0 - comb_step! + 1d-5
do i=comb_teeth, 1, -1
first_det_of_teeth(i) = pt2_find(stato, cweight)
stato -= comb_step
end do
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
first_det_of_teeth(1) = first_det_of_comb
if(first_det_of_teeth(1) /= first_det_of_comb) stop "comb provider"
END_PROVIDER

93
plugins/Full_CI_ZMQ/pt2_slave.irp.f Normal file
View File

@ -0,0 +1,93 @@
program pt2_slave
implicit none
BEGIN_DOC
! Helper program to compute the PT2 in distributed mode.
END_DOC
read_wf = .False.
SOFT_TOUCH read_wf
call provide_everything
call switch_qp_run_to_master
call run_wf
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
! PROVIDE ci_electronic_energy mo_tot_num N_int
end
subroutine run_wf
use f77_zmq
implicit none
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states_diag)
character*(64) :: states(1)
integer :: rc, i
call provide_everything
zmq_context = f77_zmq_ctx_new ()
states(1) = 'pt2'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do
call wait_for_states(states,zmq_state,1)
if(trim(zmq_state) == 'Stopped') then
exit
else if (trim(zmq_state) == 'pt2') then
! Selection
! ---------
print *, 'PT2'
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call pt2_slave_tcp(i, energy)
!$OMP END PARALLEL
print *, 'PT2 done'
endif
end do
end
subroutine update_energy(energy)
implicit none
double precision, intent(in) :: energy(N_states_diag)
BEGIN_DOC
! Update energy when it is received from ZMQ
END_DOC
integer :: j,k
do j=1,N_states
do k=1,N_det
CI_eigenvectors(k,j) = psi_coef(k,j)
enddo
enddo
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
if (.True.) then
do k=1,size(ci_electronic_energy)
ci_electronic_energy(k) = energy(k)
enddo
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
endif
call write_double(6,ci_energy,'Energy')
end
subroutine pt2_slave_tcp(i,energy)
implicit none
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: i
call run_pt2_slave(0,i,energy)
end

168
plugins/Full_CI_ZMQ/run_pt2_slave.irp.f Normal file
View File

@ -0,0 +1,168 @@
subroutine run_pt2_slave(thread,iproc,energy)
use f77_zmq
use selection_types
implicit none
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc
integer :: rc, i
integer :: worker_id, task_id(1), ctask, ltask
character*(1000000) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
type(selection_buffer) :: buf, buf2
logical :: done
double precision :: pt2(N_states)
double precision,allocatable :: pt2_detail(:,:)
integer,allocatable :: index(:)
integer :: Nindex
allocate(pt2_detail(N_states, N_det), index(N_det))
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_push = new_zmq_push_socket(thread)
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
if(worker_id == -1) then
print *, "WORKER -1"
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
return
end if
buf%N = 0
ctask = 1
pt2 = 0d0
pt2_detail = 0d0
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
done = task_id(ctask) == 0
if (done) then
ctask = ctask - 1
else
integer :: i_generator, i_i_generator, N, subset
read (task,*) Nindex
read (task,*) Nindex, subset, index(:Nindex)
!!!!!
N=1
!!!!!
if(buf%N == 0) then
! Only first time
call create_selection_buffer(N, N*2, buf)
call create_selection_buffer(N, N*3, buf2)
else
if(N /= buf%N) stop "N changed... wtf man??"
end if
do i_i_generator=1, Nindex
i_generator = index(i_i_generator)
call select_connected(i_generator,energy,pt2_detail(1, i_i_generator),buf,subset)
pt2(:) += pt2_detail(:, i_generator)
enddo
endif
if(done .or. ctask == size(task_id)) then
if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
do i=1, ctask
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
end do
if(ctask > 0) then
call push_pt2_results(zmq_socket_push, Nindex, index, pt2_detail, task_id(1), ctask)
!print *, "pushed ", index(:Nindex)
do i=1,buf%cur
call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
enddo
call sort_selection_buffer(buf2)
buf%mini = buf2%mini
pt2 = 0d0
pt2_detail(:,:Nindex) = 0d0
buf%cur = 0
end if
ctask = 0
end if
if(done) exit
ctask = ctask + 1
end do
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
end subroutine
subroutine push_pt2_results(zmq_socket_push, N, index, pt2_detail, task_id, ntask)
use f77_zmq
use selection_types
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(in) :: pt2_detail(N_states, N_det)
integer, intent(in) :: ntask, N, index(N), task_id(*)
integer :: rc
rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, index, 4*N, ZMQ_SNDMORE)
if(rc /= 4*N) stop "push"
rc = f77_zmq_send( zmq_socket_push, pt2_detail, 8*N_states*N, ZMQ_SNDMORE)
if(rc /= 8*N_states*N) stop "push"
rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "push"
rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
if(rc /= 4*ntask) stop "push"
! Activate is zmq_socket_push is a REQ
! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
end subroutine
subroutine pull_pt2_results(zmq_socket_pull, N, index, pt2_detail, task_id, ntask)
use f77_zmq
use selection_types
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision, intent(inout) :: pt2_detail(N_states, N_det)
integer, intent(out) :: index(N_det)
integer, intent(out) :: N, ntask, task_id(*)
integer :: rc, rn, i
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
if(rc /= 4) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, index, 4*N, 0)
if(rc /= 4*N) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, pt2_detail, N_states*8*N, 0)
if(rc /= 8*N_states*N) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
if(rc /= 4) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
if(rc /= 4*ntask) stop "pull"
! Activate is zmq_socket_pull is a REP
! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
end subroutine
BEGIN_PROVIDER [ double precision, pt2_workload, (N_det) ]
integer :: i
do i=1,N_det
pt2_workload(:) = dfloat(N_det - i + 1)**2
end do
pt2_workload = pt2_workload / sum(pt2_workload)
END_PROVIDER

2
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
View File

@ -53,7 +53,7 @@ subroutine run_selection_slave(thread,iproc,energy)
!print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
!call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
do i_generator=i_generator_start,i_generator_max,step
call select_connected(i_generator,energy,pt2,buf)
call select_connected(i_generator,energy,pt2,buf,0)
enddo
endif

304
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -67,11 +67,11 @@ subroutine get_mask_phase(det, phasemask)
end subroutine
subroutine select_connected(i_generator,E0,pt2,b)
subroutine select_connected(i_generator,E0,pt2,b,subset)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: i_generator
integer, intent(in) :: i_generator, subset
type(selection_buffer), intent(inout) :: b
double precision, intent(inout) :: pt2(N_states)
integer :: k,l
@ -90,8 +90,7 @@ subroutine select_connected(i_generator,E0,pt2,b)
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
enddo
call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
enddo
end subroutine
@ -116,164 +115,6 @@ end subroutine
! Selection single
! ----------------
subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
use bitmasks
use selection_types
implicit none
BEGIN_DOC
! Select determinants connected to i_det by H
END_DOC
integer, intent(in) :: i_gen
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
double precision, intent(in) :: E0(N_states)
double precision, intent(inout) :: pt2(N_states)
type(selection_buffer), intent(inout) :: buf
double precision :: vect(N_states, mo_tot_num)
logical :: bannedOrb(mo_tot_num)
integer :: i, j, k
integer :: h1,h2,s1,s2,i1,i2,ib,sp
integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
logical :: fullMatch, ok
do k=1,N_int
hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1))
hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2))
particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1))
particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2))
enddo
! Create lists of holes and particles
! -----------------------------------
integer :: N_holes(2), N_particles(2)
integer :: hole_list(N_int*bit_kind_size,2)
integer :: particle_list(N_int*bit_kind_size,2)
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
do sp=1,2
do i=1, N_holes(sp)
h1 = hole_list(i,sp)
call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
bannedOrb = .true.
do j=1,N_particles(sp)
bannedOrb(particle_list(j, sp)) = .false.
end do
call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
if(fullMatch) cycle
vect = 0d0
call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect)
call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
end do
enddo
end subroutine
subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: i_generator, sp, h1
double precision, intent(in) :: vect(N_states, mo_tot_num)
logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
double precision, intent(in) :: E0(N_states)
double precision, intent(inout) :: pt2(N_states)
type(selection_buffer), intent(inout) :: buf
logical :: ok
integer :: s1, s2, p1, p2, ib, istate
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp
double precision, external :: diag_H_mat_elem_fock
call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
do p1=1,mo_tot_num
if(bannedOrb(p1)) cycle
if(vect(1, p1) == 0d0) cycle
call apply_particle(mask, sp, p1, det, ok, N_int)
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
max_e_pert = 0d0
do istate=1,N_states
val = vect(istate, p1) + vect(istate, p1)
delta_E = E0(istate) - Hii
tmp = dsqrt(delta_E * delta_E + val * val)
if (delta_E < 0.d0) then
tmp = -tmp
endif
e_pert = 0.5d0 * ( tmp - delta_E)
pt2(istate) += e_pert
if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
end do
if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert)
end do
end subroutine
subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect)
use bitmasks
implicit none
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel)
integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel)
double precision, intent(in) :: coefs(N_states, N_sel)
integer, intent(in) :: sp, N_sel
logical, intent(inout) :: bannedOrb(mo_tot_num)
double precision, intent(inout) :: vect(N_states, mo_tot_num)
integer :: i, j, h(0:2,2), p(0:3,2), nt
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
do i=1, N_sel
nt = 0
do j=1,N_int
mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
end do
if(nt > 3) cycle
do j=1,N_int
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
end do
call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
if(nt == 3) then
call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
else if(nt == 2) then
call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
else
call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
end if
end do
end subroutine
subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
@ -420,67 +261,12 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
end do
end subroutine
subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
use bitmasks
implicit none
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
integer, intent(in) :: i_gen, N, sp
logical, intent(inout) :: banned(mo_tot_num)
logical, intent(out) :: fullMatch
integer :: i, j, na, nb, list(3), nt
integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
fullMatch = .false.
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
genl : do i=1, N
nt = 0
do j=1, N_int
myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2))
end do
if(nt > 3) cycle
if(nt <= 2 .and. i < i_gen) then
fullMatch = .true.
return
end if
call bitstring_to_list(myMask(1,sp), list(1), na, N_int)
if(nt == 3 .and. i < i_gen) then
do j=1,na
banned(list(j)) = .true.
end do
else if(nt == 1 .and. na == 1) then
banned(list(1)) = .true.
end if
end do genl
end subroutine
! Selection double
! ----------------
subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: i_generator
integer, intent(in) :: i_generator, subset
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
double precision, intent(in) :: E0(N_states)
@ -496,6 +282,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
logical :: monoAdo, monoBdo;
integer :: maskInd
maskInd = -1
monoAdo = .true.
monoBdo = .true.
allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det))
@ -544,6 +337,19 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
do s1=1,2
do i1=N_holes(s1),1,-1 ! Generate low excitations first
!if(subset /= 0 .and. mod(maskInd, 10) /= (subset-1)) then
! maskInd += 1
! cycle
!end if
maskInd += 1
if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
h1 = hole_list(i1,s1)
call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
@ -592,43 +398,65 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
end if
end do
end if
do s2=s1,2
sp = s1
if(s1 /= s2) sp = 3
ib = 1
if(s1 == s2) ib = i1+1
monoAdo = .true.
do i2=N_holes(s2),ib,-1 ! Generate low excitations first
h2 = hole_list(i2,s2)
call apply_hole(pmask, s2,h2, mask, ok, N_int)
logical :: banned(mo_tot_num, mo_tot_num,2)
logical :: bannedOrb(mo_tot_num, 2)
banned = .false.
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
bannedOrb(1:mo_tot_num, 1:2) = .true.
do s3=1,2
do i=1,N_particles(s3)
bannedOrb(particle_list(i,s3), s3) = .false.
if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
h2 = hole_list(i2,s2)
call apply_hole(pmask, s2,h2, mask, ok, N_int)
banned = .false.
bannedOrb(1:mo_tot_num, 1:2) = .true.
do s3=1,2
do i=1,N_particles(s3)
bannedOrb(particle_list(i,s3), s3) = .false.
enddo
enddo
enddo
mat = 0d0
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
if(s1 /= s2) then
if(monoBdo) then
bannedOrb(h1,s1) = .false.
end if
if(monoAdo) then
bannedOrb(h2,s2) = .false.
monoAdo = .false.
end if
end if
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
mat = 0d0
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
end if
enddo
if(s1 /= s2) monoBdo = .false.
enddo
enddo
enddo
end subroutine
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
use bitmasks
use selection_types

105
plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f Normal file
View File

@ -0,0 +1,105 @@
program fci_zmq
implicit none
integer :: i,j,k
logical, external :: detEq
double precision, allocatable :: pt2(:)
integer :: Nmin, Nmax
integer :: n_det_before, to_select
double precision :: threshold_davidson_in, ratio, E_ref
double precision, allocatable :: psi_coef_ref(:,:)
integer(bit_kind), allocatable :: psi_det_ref(:,:,:)
allocate (pt2(N_states))
pt2 = 1.d0
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
! Stopping criterion is the PT2max
double precision :: E_CI_before(N_states)
do while (dabs(pt2(1)) > pt2_max)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
n_det_before = N_det
to_select = N_det
to_select = max(64-to_select, to_select)
call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
enddo
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
threshold_davidson = threshold_davidson_in
TOUCH threshold_selectors threshold_generators threshold_davidson
call diagonalize_CI
call ZMQ_selection(0, pt2)
E_ref = CI_energy(1) + pt2(1)
print *, 'Est FCI = ', E_ref
Nmax = N_det
Nmin = 2
allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2)))
allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3)))
psi_coef_ref = psi_coef_sorted
psi_det_ref = psi_det_sorted
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
TOUCH psi_coef psi_det
do while (Nmax-Nmin > 1)
psi_coef = psi_coef_ref
psi_det = psi_det_ref
TOUCH psi_det psi_coef
call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
if (ratio < var_pt2_ratio) then
Nmin = N_det
else
Nmax = N_det
endif
N_det = Nmin + (Nmax-Nmin)/2
print *, '-----'
print *, 'Det min, Det max: ', Nmin, Nmax
print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
print *, 'N_det = ', N_det
print *, 'E = ', CI_energy(1)
enddo
call ZMQ_selection(0, pt2)
print *, '------'
print *, 'HF_energy = ', HF_energy
print *, 'Est FCI = ', E_ref
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
print *, 'E+PT2 = ', CI_energy(1)+pt2(1)
E_CI_before(1:N_states) = CI_energy(1:N_states)
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end

95
plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f Normal file
View File

@ -0,0 +1,95 @@
program fci_zmq
implicit none
integer :: i,j,k
logical, external :: detEq
double precision, allocatable :: pt2(:)
integer :: Nmin, Nmax
integer :: n_det_before, to_select
double precision :: threshold_davidson_in, ratio, E_ref, pt2_ratio
allocate (pt2(N_states))
pt2 = 1.d0
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
double precision :: E_CI_before(N_states)
do while (dabs(pt2(1)) > pt2_max)
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
enddo
print *, '-----'
E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
n_det_before = N_det
to_select = N_det
to_select = max(64-to_select, to_select)
call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
enddo
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
threshold_generators = max(threshold_generators,threshold_generators_pt2)
threshold_davidson = threshold_davidson_in
TOUCH threshold_selectors threshold_generators threshold_davidson
call diagonalize_CI
call ZMQ_selection(0, pt2)
E_ref = CI_energy(1) + pt2(1)
pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
print *, 'Est FCI = ', E_ref
Nmax = N_det
Nmin = N_det/8
do while (Nmax-Nmin > 1)
call diagonalize_CI
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
TOUCH psi_coef psi_det
if (ratio < pt2_ratio) then
Nmin = N_det
to_select = (Nmax-Nmin)/2
call ZMQ_selection(to_select, pt2)
else
Nmax = N_det
N_det = Nmin + (Nmax-Nmin)/2
endif
print *, '-----'
print *, 'Det min, Det max: ', Nmin, Nmax
print *, 'Ratio : ', ratio, ' ~ ', pt2_ratio
print *, 'HF_energy = ', HF_energy
print *, 'Est FCI = ', E_ref
print *, 'N_det = ', N_det
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
enddo
call ZMQ_selection(0, pt2)
print *, '------'
print *, 'E = ', CI_energy(1)
print *, 'PT2 = ', pt2(1)
E_CI_before(1:N_states) = CI_energy(1:N_states)
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end

0
plugins/Full_CI_ZMQ/tree_dependency.png Normal file
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117
plugins/Full_CI_ZMQ/zmq_selection.irp.f Normal file
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@ -0,0 +1,117 @@
subroutine ZMQ_selection(N_in, pt2)
use f77_zmq
use selection_types
implicit none
character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, intent(in) :: N_in
type(selection_buffer) :: b
integer :: i, N
integer, external :: omp_get_thread_num
double precision, intent(out) :: pt2(N_states)
if (.True.) then
PROVIDE pt2_e0_denominator
N = max(N_in,1)
provide nproc
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call zmq_set_running(zmq_to_qp_run_socket)
call create_selection_buffer(N, N*2, b)
endif
integer :: i_generator, i_generator_start, i_generator_max, step
! step = int(max(1.,10*elec_num/mo_tot_num)
step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
step = max(1,step)
do i= 1, N_det_generators,step
i_generator_start = i
i_generator_max = min(i+step-1,N_det_generators)
write(task,*) i_generator_start, i_generator_max, 1, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call selection_collector(b, pt2)
else
call selection_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
if (N_in > 0) then
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
call copy_H_apply_buffer_to_wf()
if (s2_eig) then
call make_s2_eigenfunction
endif
endif
end subroutine
subroutine selection_slave_inproc(i)
implicit none
integer, intent(in) :: i
call run_selection_slave(1,i,pt2_e0_denominator)
end
subroutine selection_collector(b, pt2)
use f77_zmq
use selection_types
use bitmasks
implicit none
type(selection_buffer), intent(inout) :: b
double precision, intent(out) :: pt2(N_states)
double precision :: pt2_mwen(N_states)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
integer :: msg_size, rc, more
integer :: acc, i, j, robin, N, ntask
double precision, allocatable :: val(:)
integer(bit_kind), allocatable :: det(:,:,:)
integer, allocatable :: task_id(:)
integer :: done
real :: time, time0
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
done = 0
more = 1
pt2(:) = 0d0
call CPU_TIME(time0)
do while (more == 1)
call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
pt2 += pt2_mwen
do i=1, N
call add_to_selection_buffer(b, det(1,1,i), val(i))
end do
do i=1, ntask
if(task_id(i) == 0) then
print *, "Error in collector"
endif
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
end do
done += ntask
call CPU_TIME(time)
! print *, "DONE" , done, time - time0
end do
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
call sort_selection_buffer(b)
end subroutine

6
plugins/Generators_full/README.rst
View File

@ -33,7 +33,7 @@ Documentation
.. by the `update_README.py` script.
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#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
@ -52,10 +52,10 @@ Documentation
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
`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

0
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10
plugins/Hartree_Fock/README.rst
View File

@ -67,11 +67,11 @@ Documentation
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_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
@ -79,7 +79,7 @@ Documentation
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
@ -115,7 +115,7 @@ Documentation
.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
@ -135,7 +135,7 @@ Documentation
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

1
plugins/MRCC_Utils/.gitignore vendored
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@ -3,6 +3,7 @@
.ninja_log
AO_Basis
Bitmask
Davidson
Determinants
Electrons
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.
`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
`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
@ -63,23 +71,23 @@ Documentation
Binomial coefficients
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L105>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L120>`_
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>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L121>`_
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>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L119>`_
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
`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
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -95,12 +103,39 @@ Documentation
.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_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.
.br
dets_in : bitmasks corresponding to determinants
@ -119,19 +154,38 @@ Documentation
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
`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!!
`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!!
`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!!
@ -139,19 +193,23 @@ Documentation
Undocumented
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L68>`_
Dressing matrix in N_det basis
`dec_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L532>`_
Undocumented
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L67>`_
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>`_
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L265>`_
Replace the coefficients of the CI states by the coefficients of the
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>`_
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.
@ -170,10 +228,26 @@ Documentation
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>`_
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>`_
function that calculates the following integral
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
@ -183,19 +257,19 @@ Documentation
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!
`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_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
`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
@ -221,7 +295,15 @@ Documentation
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
@ -306,11 +388,63 @@ h_apply_mrcc_pt2_monoexc
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
`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>
.br
n : number of determinants
@ -392,7 +526,15 @@ h_apply_mrcc_pt2_monoexc
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
@ -523,7 +665,7 @@ h_apply_mrcc_pt2_monoexc
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
@ -541,6 +683,10 @@ h_apply_mrcc_pt2_monoexc
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>`_
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.
@ -559,15 +705,19 @@ h_apply_mrcc_pt2_monoexc
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)
`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)
`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
.br
H is untouched between input and ouptut
@ -578,7 +728,7 @@ h_apply_mrcc_pt2_monoexc
.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
.br
H is untouched between input and ouptut
@ -589,7 +739,7 @@ h_apply_mrcc_pt2_monoexc
.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
.br
H is untouched between input and ouptut
@ -600,7 +750,7 @@ h_apply_mrcc_pt2_monoexc
.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
.br
H is untouched between input and ouptut
@ -611,19 +761,27 @@ h_apply_mrcc_pt2_monoexc
.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!
`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
`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>`_
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
@ -632,12 +790,24 @@ h_apply_mrcc_pt2_monoexc
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
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
@ -659,7 +829,7 @@ h_apply_mrcc_pt2_monoexc
.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.
.br
overlap : overlap matrix
@ -677,6 +847,19 @@ h_apply_mrcc_pt2_monoexc
.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>`_
Undocumented
@ -707,6 +890,10 @@ h_apply_mrcc_pt2_monoexc
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>`_
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.
`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>`_
Locks on ref determinants to fill delta_ij
@ -735,6 +930,10 @@ h_apply_mrcc_pt2_monoexc
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>`_
.. math::
.br
@ -762,10 +961,6 @@ h_apply_mrcc_pt2_monoexc
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>`_
Display a progress bar with documentation of what is happening
@ -774,7 +969,15 @@ h_apply_mrcc_pt2_monoexc
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
@ -790,7 +993,7 @@ h_apply_mrcc_pt2_monoexc
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
@ -800,6 +1003,14 @@ h_apply_mrcc_pt2_monoexc
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>`_
Starts the progress bar
@ -817,18 +1028,37 @@ h_apply_mrcc_pt2_monoexc
.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>
`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>
`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.
`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.

73
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -33,6 +33,7 @@ END_PROVIDER
if (ihpsi_current(k) == 0.d0) then
ihpsi_current(k) = 1.d-32
endif
! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
@ -77,19 +78,6 @@ BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
END_PROVIDER
! BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
!&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
! implicit none
! BEGIN_DOC
! ! Dressing matrix in N_det basis
! END_DOC
! integer :: i,j,m
! delta_ij = 0.d0
! delta_ii = 0.d0
! call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
!
!END_PROVIDER
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
implicit none
@ -174,43 +162,6 @@ END_PROVIDER
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1))
! double precision :: u_dot_u
! double precision, allocatable :: h(:,:,:), s(:,:)
! allocate (h(N_states,N_states,N_states), s(N_states,N_states))
! do i=1,N_states
! do j=1,N_states
! s(i,j) = u_dot_v(CI_eigenvectors_dressed(1,i),CI_eigenvectors_dressed(1,j),N_det)
! print *, 'S(',i,',',j,')', s(i,j)
! enddo
! enddo
!
! do i=1,N_states
! h(i,i) = CI_electronic_energy_dressed(i)
! do j=i+1,N_states
! h(j,i) = (CI_electronic_energy_dressed(j)-CI_electronic_energy_dressed(i)) * s(i,j)
! h(i,j) = -h(j,i)
! print *, 'h(',i,',',i,')', h(i,j)
! enddo
! print *, 'h(',i,',',i,')', h(i,i)
! enddo
! call lapack_diag(eigenvalues,eigenvectors, h,size(h,1),N_states)
! do i=1,N_states
! CI_electronic_energy_dressed(i) = eigenvalues(i)
! do j=1,N_states
! h(i,j) = eigenvectors(i,j)
! enddo
! enddo
! do k=1,N_states
! eigenvectors(1:N_det,k) = 0.d0
! do i=1,N_states
! eigenvectors(1:N_det,k) += CI_eigenvectors_dressed(1:N_det,k) * h(k,i)
! enddo
! enddo
! deallocate(h,s)
!
! call multi_state(CI_electronic_energy_dressed,CI_eigenvectors_dressed,size(CI_eigenvectors_dressed,1))
deallocate (eigenvectors,eigenvalues)
else if (diag_algorithm == "Lapack") then
@ -790,29 +741,8 @@ END_PROVIDER
end do
dIj_unique(1:size(X), s) = X(1:size(X))
! double precision, external :: ddot
! if (ddot (size(X), dIj_unique, 1, X, 1) < 0.d0) then
! dIj_unique(1:size(X),s) = -X(1:size(X))
! endif
enddo
! Adjust phase of dIj_unique
! double precision :: snorm
! X = 0.d0
! snorm = 0.d0
! do s=1,N_states
! norm = 0.d0
! do i=1,N_det_non_ref
! norm = norm + psi_non_ref_coef(i,s)*psi_non_ref_coef(i,s)
! enddo
! norm = dsqrt(norm)
! X(1:size(X)) = X(1:size(X)) + dIj_unique(1:size(X),s) * norm
! snorm += norm
! enddo
! X = X/snorm
do s=1,N_states
do a_coll=1,n_exc_active
@ -821,7 +751,6 @@ END_PROVIDER
i = active_excitation_to_determinants_idx(j,a_coll)
if (i==0) exit
rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s)
! rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * X(a_col)
enddo
end do

2
plugins/MRPT_Utils/ezfio_interface.irp.f
View File

@ -1,6 +1,6 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg
! from file /home/garniron/quantum_package/src/MRPT_Utils/EZFIO.cfg
BEGIN_PROVIDER [ logical, do_third_order_1h1p ]

58
plugins/Perturbation/README.rst
View File

@ -88,6 +88,7 @@ Needed Modules
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
Documentation
=============
@ -107,13 +108,13 @@ Documentation
Undocumented
perturb_buffer_by_mono_delta_rho_one_point
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
perturb_buffer_by_mono_dipole_moment_z
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
routine.
perturb_buffer_by_mono_dipole_moment_z
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
perturb_buffer_by_mono_dummy
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine.
@ -152,13 +153,13 @@ perturb_buffer_by_mono_moller_plesset
routine.
perturb_buffer_delta_rho_one_point
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
perturb_buffer_dipole_moment_z
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
routine.
perturb_buffer_dipole_moment_z
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
perturb_buffer_dummy
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
routine.
@ -197,27 +198,6 @@ perturb_buffer_moller_plesset
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>`_
compute the perturbatibe contribution to the dipole moment of one determinant
.br
@ -239,7 +219,11 @@ perturb_buffer_moller_plesset
.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
.br
for the various N_st states.
@ -250,7 +234,7 @@ perturb_buffer_moller_plesset
.br
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_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
.br
for the various N_st states.
@ -261,7 +245,7 @@ perturb_buffer_moller_plesset
.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
.br
for the various N_st states, but with the CISD_SC2 energies and coefficients
@ -272,7 +256,7 @@ perturb_buffer_moller_plesset
.br
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_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
.br
for the various N_st states,
@ -296,7 +280,7 @@ perturb_buffer_moller_plesset
H_pert_diag = <HF|H|det_pert> c_pert
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_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
.br
for the various N_st states,
@ -331,12 +315,12 @@ perturb_buffer_moller_plesset
.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
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
.br
for the various n_st states.
@ -368,7 +352,7 @@ perturb_buffer_moller_plesset
Threshold to select determinants. Set by selection routines.
`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#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)
is equal to var_pt2_ratio

1
plugins/Psiref_CAS/.gitignore vendored
View File

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

1
plugins/Psiref_CAS/README.rst
View File

@ -58,6 +58,7 @@ Needed Modules
.. image:: tree_dependency.png
* `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
=============

33
plugins/Psiref_CAS/psi_ref.irp.f
View File

@ -67,3 +67,36 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [double precision, norm_psi_ref, (N_states)]
&BEGIN_PROVIDER [double precision, inv_norm_psi_ref, (N_states)]
implicit none
integer :: i,j
norm_psi_ref = 0.d0
do j = 1, N_states
do i = 1, N_det_ref
norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j)
enddo
inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j)))
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, psi_ref_coef_interm_norm, (N_det_ref,N_states)]
implicit none
integer :: i,j
do j = 1, N_states
do i = 1, N_det_ref
psi_ref_coef_interm_norm(i,j) = inv_norm_psi_ref(j) * psi_ref_coef(i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, psi_non_ref_coef_interm_norm, (N_det_non_ref,N_states)]
implicit none
integer :: i,j
do j = 1, N_states
do i = 1, N_det_non_ref
psi_non_ref_coef_interm_norm(i,j) = psi_non_ref_coef(i,j) * inv_norm_psi_ref(j)
enddo
enddo
END_PROVIDER

77
plugins/Psiref_Utils/README.rst
View File

@ -154,11 +154,11 @@ Documentation
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
`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
@ -181,19 +181,19 @@ Documentation
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
`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!!
`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!!
`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!!
@ -219,6 +219,10 @@ Documentation
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>`_
Undocumented
@ -236,11 +240,11 @@ Documentation
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!
`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
@ -270,7 +274,7 @@ Documentation
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
@ -531,7 +535,7 @@ Documentation
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
@ -571,7 +575,7 @@ Documentation
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
.br
H is untouched between input and ouptut
@ -582,7 +586,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -593,7 +597,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -604,7 +608,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -615,14 +619,22 @@ Documentation
.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!
`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
`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 two polynomials
D(t) =! D(t) +( B(t)*C(t))
@ -635,12 +647,12 @@ Documentation
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
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
@ -662,7 +674,7 @@ Documentation
.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.
.br
overlap : overlap matrix
@ -680,6 +692,19 @@ Documentation
.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>`_
Undocumented
@ -860,7 +885,7 @@ Documentation
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
@ -887,18 +912,22 @@ Documentation
.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>
`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>
`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.
`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.

71
plugins/Psiref_threshold/psi_ref.irp.f
View File

@ -1,5 +1,44 @@
use bitmasks
! BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
!&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
!&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
!&BEGIN_PROVIDER [ integer, N_det_ref ]
! implicit none
! BEGIN_DOC
! ! Reference wave function, defined as determinants with amplitudes > 0.05
! ! idx_ref gives the indice of the ref determinant in psi_det.
! END_DOC
! integer :: i, k, l
! logical :: good
! double precision, parameter :: threshold=0.01d0
! double precision :: t(N_states)
! N_det_ref = 0
! do l = 1, N_states
! t(l) = threshold * abs_psi_coef_max(l)
! enddo
! do i=1,N_det
! good = .False.
! do l=1, N_states
! psi_ref_coef(i,l) = 0.d0
! good = good.or.(dabs(psi_coef(i,l)) > t(l))
! enddo
! if (good) then
! N_det_ref = N_det_ref+1
! do k=1,N_int
! psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
! psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
! enddo
! idx_ref(N_det_ref) = i
! do k=1,N_states
! psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
! enddo
! endif
! enddo
! call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
!
!END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
@ -10,30 +49,16 @@ use bitmasks
! idx_ref gives the indice of the ref determinant in psi_det.
END_DOC
integer :: i, k, l
logical :: good
double precision, parameter :: threshold=0.05d0
double precision :: t(N_states)
N_det_ref = 0
do l = 1, N_states
t(l) = threshold * abs_psi_coef_max(l)
enddo
do i=1,N_det
good = .False.
do l=1, N_states
psi_ref_coef(i,l) = 0.d0
good = good.or.(dabs(psi_coef(i,l)) > t(l))
double precision, parameter :: threshold=0.01d0
call find_reference(threshold, N_det_ref, idx_ref)
do l=1,N_states
do i=1,N_det_ref
psi_ref_coef(i,l) = psi_coef(idx_ref(i), l)
enddo
if (good) then
N_det_ref = N_det_ref+1
do k=1,N_int
psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
enddo
idx_ref(N_det_ref) = i
do k=1,N_states
psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
enddo
endif
enddo
do i=1,N_det_ref
psi_ref(:,:,i) = psi_det(:,:,idx_ref(i))
enddo
call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')

2
plugins/QmcChem/e_curve_qmc.irp.f
View File

@ -5,6 +5,8 @@ program e_curve
double precision :: norm, E, hij, num, ci, cj
integer, allocatable :: iorder(:)
double precision , allocatable :: norm_sort(:)
PROVIDE mo_bielec_integrals_in_map
nab = n_det_alpha_unique+n_det_beta_unique
allocate ( norm_sort(0:nab), iorder(0:nab) )

12
plugins/Selectors_full/README.rst
View File

@ -161,15 +161,19 @@ Documentation
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.
`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.
`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
@ -177,7 +181,7 @@ Documentation
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

0
plugins/Selectors_no_sorted/tree_dependency.png Normal file
View File

1
plugins/analyze_wf/NEEDED_CHILDREN_MODULES Normal file
View File

@ -0,0 +1 @@
Determinants

12
plugins/analyze_wf/README.rst Normal file
View File

@ -0,0 +1,12 @@
==========
analyze_wf
==========
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

70
plugins/analyze_wf/analyze_wf.irp.f Normal file
View File

@ -0,0 +1,70 @@
program analyze_wf
implicit none
BEGIN_DOC
! Wave function analyzis
END_DOC
read_wf = .True.
SOFT_TOUCH read_wf
call run()
end
subroutine run
implicit none
integer :: istate, i
integer :: class(0:mo_tot_num,5)
double precision :: occupation(mo_tot_num)
write(*,'(A)') 'MO Occupation'
write(*,'(A)') '============='
write(*,'(A)') ''
do istate=1,N_states
call get_occupation_from_dets(occupation,1)
write(*,'(A)') ''
write(*,'(A,I3)'), 'State ', istate
write(*,'(A)') '---------------'
write(*,'(A)') ''
write (*,'(A)') '======== ================'
class = 0
do i=1,mo_tot_num
write (*,'(I8,X,F16.10)') i, occupation(i)
if (occupation(i) > 1.999d0) then
class(0,1) += 1
class( class(0,1), 1) = i
else if (occupation(i) > 1.95d0) then
class(0,2) += 1
class( class(0,2), 2) = i
else if (occupation(i) < 0.001d0) then
class(0,5) += 1
class( class(0,5), 5) = i
else if (occupation(i) < 0.01d0) then
class(0,4) += 1
class( class(0,4), 4) = i
else
class(0,3) += 1
class( class(0,3), 3) = i
endif
enddo
write (*,'(A)') '======== ================'
write (*,'(A)') ''
write (*,'(A)') 'Suggested classes'
write (*,'(A)') '-----------------'
write (*,'(A)') ''
write (*,'(A)') 'Core :'
write (*,*) (class(i,1), ',', i=1,class(0,1))
write (*,*) ''
write (*,'(A)') 'Inactive :'
write (*,*) (class(i,2), ',', i=1,class(0,2))
write (*,'(A)') ''
write (*,'(A)') 'Active :'
write (*,*) (class(i,3), ',', i=1,class(0,3))
write (*,'(A)') ''
write (*,'(A)') 'Virtual :'
write (*,*) (class(i,4), ',', i=1,class(0,4))
write (*,'(A)') ''
write (*,'(A)') 'Deleted :'
write (*,*) (class(i,5), ',', i=1,class(0,5))
write (*,'(A)') ''
enddo
end

23
plugins/analyze_wf/occupation.irp.f Normal file
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@ -0,0 +1,23 @@
subroutine get_occupation_from_dets(occupation, istate)
implicit none
double precision, intent(out) :: occupation(mo_tot_num)
integer, intent(in) :: istate
BEGIN_DOC
! Returns the average occupation of the MOs
END_DOC
integer :: i,j, ispin
integer :: list(N_int*bit_kind_size,2)
integer :: n_elements(2)
double precision :: c
occupation = 0.d0
do i=1,N_det
c = psi_coef(i,istate)*psi_coef(i,istate)
call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int)
do ispin=1,2
do j=1,n_elements(ispin)
occupation( list(j,ispin) ) += c
enddo
enddo
enddo
end

33
plugins/mrcc_selected/EZFIO.cfg Normal file
View File

@ -0,0 +1,33 @@
[lambda_type]
type: Positive_int
doc: lambda type
interface: ezfio,provider,ocaml
default: 0
[energy]
type: double precision
doc: Calculated energy
interface: ezfio
[energy_pt2]
type: double precision
doc: Calculated energy with PT2 contribution
interface: ezfio
[energy]
type: double precision
doc: Calculated energy
interface: ezfio
[thresh_dressed_ci]
type: Threshold
doc: Threshold on the convergence of the dressed CI energy
interface: ezfio,provider,ocaml
default: 1.e-5
[n_it_max_dressed_ci]
type: Strictly_positive_int
doc: Maximum number of dressed CI iterations
interface: ezfio,provider,ocaml
default: 10

1
plugins/mrcc_selected/NEEDED_CHILDREN_MODULES Normal file
View File

@ -0,0 +1 @@
Perturbation Selectors_full Generators_full Psiref_threshold MRCC_Utils ZMQ

12
plugins/mrcc_selected/README.rst Normal file
View File

@ -0,0 +1,12 @@
=======
mrcepa0
=======
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

80
plugins/mrcc_selected/dressing.irp.f
View File

@ -534,63 +534,9 @@ END_PROVIDER
END_PROVIDER
! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
! use bitmasks
! implicit none
! integer :: i,j,k
! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
!
! ! provide lambda_mrcc
! npres = 0
! delta_cas = 0d0
! call wall_time(wall)
! print *, "dcas ", wall
! do i_state = 1, N_states
! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
! do k=1,N_det_non_ref
! if(lambda_mrcc(i_state, k) == 0d0) cycle
! npre = 0
! do i=1,N_det_ref
! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
! if(Hki /= 0d0) then
! !!$OMP ATOMIC
! npres(i) += 1
! npre += 1
! ipre(npre) = i
! pre(npre) = Hki
! end if
! end do
!
!
! do i=1,npre
! do j=1,i
! !!$OMP ATOMIC
! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
! end do
! end do
! end do
! !!$OMP END PARALLEL DO
! npre=0
! do i=1,N_det_ref
! npre += npres(i)
! end do
! !stop
! do i=1,N_det_ref
! do j=1,i
! delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
! end do
! end do
! end do
!
! call wall_time(wall)
! print *, "dcas", wall
! ! stop
! END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
BEGIN_PROVIDER [ double precision, delta_ref, (N_det_ref, N_det_ref, N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ref_s2, (N_det_ref, N_det_ref, N_states) ]
use bitmasks
implicit none
integer :: i,j,k
@ -600,22 +546,22 @@ END_PROVIDER
provide lambda_mrcc dIj
do i_state = 1, N_states
!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,delta_cas_s2,N_det_ref,dij)
!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_ref,delta_ref_s2,N_det_ref,dij)
do i=1,N_det_ref
do j=1,i
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
delta_cas(i,j,i_state) = 0d0
delta_cas_s2(i,j,i_state) = 0d0
delta_ref(i,j,i_state) = 0d0
delta_ref_s2(i,j,i_state) = 0d0
do k=1,N_det_non_ref
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
call get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk)
delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
delta_cas_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
delta_ref(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
delta_ref_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
end do
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
delta_cas_s2(j,i,i_state) = delta_cas_s2(i,j,i_state)
delta_ref(j,i,i_state) = delta_ref(i,j,i_state)
delta_ref_s2(j,i,i_state) = delta_ref_s2(i,j,i_state)
end do
end do
!$OMP END PARALLEL DO
@ -739,7 +685,7 @@ end function
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2) &
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) &
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_ref, delta_ref_s2) &
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
do blok=1,cepa0_shortcut(0)
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
@ -781,8 +727,8 @@ end function
notf = notf+1
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
contrib = delta_ref(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
contrib_s2 = delta_ref_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
@ -828,7 +774,7 @@ END_PROVIDER
integer :: II, blok
provide delta_cas lambda_mrcc
provide delta_ref lambda_mrcc
allocate(idx_sorted_bit(N_det))
idx_sorted_bit(:) = -1
do i=1,N_det_non_ref

1
plugins/mrcc_selected/mrcc_selected.irp.f
View File

@ -8,7 +8,6 @@ program mrsc2sub
read_wf = .True.
SOFT_TOUCH read_wf
call print_cas_coefs
call set_generators_bitmasks_as_holes_and_particles
call run(N_states,energy)
if(do_pt2_end)then

15
plugins/mrcc_selected/mrcepa0_general.irp.f
View File

@ -60,16 +60,17 @@ subroutine run(N_st,energy)
end
subroutine print_cas_coefs
subroutine print_ref_coefs
implicit none
integer :: i,j
print *, 'CAS'
print *, '==='
do i=1,N_det_cas
print *, (psi_cas_coef(i,j), j=1,N_states)
call debug_det(psi_cas(1,1,i),N_int)
print *, 'Reference'
print *, '========='
do i=1,N_det_ref
print *, (psi_ref_coef(i,j), j=1,N_states)
call debug_det(psi_ref(1,1,i),N_int)
enddo
print *, ''
call write_double(6,ci_energy(1),"Initial CI energy")
end
@ -202,7 +203,7 @@ subroutine run_pt2(N_st,energy)
print*,'Last iteration only to compute the PT2'
N_det_generators = N_det_cas
N_det_generators = N_det_ref
N_det_selectors = N_det_non_ref
do i=1,N_det_generators

196
plugins/mrcepa0/README.rst
View File

@ -6,7 +6,203 @@ Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#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

0
plugins/mrcepa0/tree_dependency.png Normal file
View File

1
plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES Normal file
View File

@ -0,0 +1 @@
Psiref_CAS Determinants Davidson

12
plugins/mrsc2_no_amp/README.rst Normal file
View File

@ -0,0 +1,12 @@
============
mrsc2_no_amp
============
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

78
plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f Normal file
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@ -0,0 +1,78 @@
BEGIN_PROVIDER [double precision, CI_eigenvectors_sc2_no_amp, (N_det,N_states_diag)]
&BEGIN_PROVIDER [double precision, CI_eigenvectors_s2_sc2_no_amp, (N_states_diag)]
&BEGIN_PROVIDER [double precision, CI_electronic_energy_sc2_no_amp, (N_states_diag)]
implicit none
integer :: i,j,k,l
integer, allocatable :: idx(:)
double precision, allocatable :: e_corr(:,:)
double precision, allocatable :: accu(:)
double precision, allocatable :: ihpsi_current(:)
double precision, allocatable :: H_jj(:),H_jj_total(:),S2_jj(:)
allocate(e_corr(N_det_non_ref,N_states),ihpsi_current(N_states),accu(N_states),H_jj(N_det_non_ref),idx(0:N_det_non_ref))
allocate(H_jj_total(N_det),S2_jj(N_det))
accu = 0.d0
do i = 1, N_det_non_ref
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef_interm_norm, N_int, N_det_ref,&
size(psi_ref_coef_interm_norm,1), N_states,ihpsi_current)
do j = 1, N_states
e_corr(i,j) = psi_non_ref_coef_interm_norm(i,j) * ihpsi_current(j)
accu(j) += e_corr(i,j)
enddo
enddo
double precision :: hjj,diag_h_mat_elem
do i = 1, N_det_non_ref
call filter_not_connected(psi_non_ref,psi_non_ref(1,1,i),N_int,N_det_non_ref,idx)
H_jj(i) = 0.d0
do j = 1, idx(0)
H_jj(i) += e_corr(idx(j),1)
enddo
enddo
do i=1,N_Det
H_jj_total(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
call get_s2(psi_det(1,1,i),psi_det(1,1,i),N_int,S2_jj(i))
enddo
do i=1, N_det_non_ref
H_jj_total(idx_non_ref(i)) += H_jj(i)
enddo
call davidson_diag_hjj_sjj(psi_det,CI_eigenvectors_sc2_no_amp,H_jj_total,S2_jj,CI_electronic_energy_sc2_no_amp,size(CI_eigenvectors_sc2_no_amp,1),N_Det,N_states,N_states_diag,N_int,6)
do i=1,N_states_diag
CI_eigenvectors_s2_sc2_no_amp(i) = S2_jj(i)
enddo
deallocate(e_corr,ihpsi_current,accu,H_jj,idx,H_jj_total,s2_jj)
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_energy_sc2_no_amp, (N_states_diag) ]
implicit none
BEGIN_DOC
! N_states lowest eigenvalues of the CI matrix
END_DOC
integer :: j
character*(8) :: st
call write_time(output_determinants)
do j=1,min(N_det,N_states_diag)
CI_energy_sc2_no_amp(j) = CI_electronic_energy_sc2_no_amp(j) + nuclear_repulsion
enddo
do j=1,min(N_det,N_states)
write(st,'(I4)') j
call write_double(output_determinants,CI_energy_sc2_no_amp(j),'Energy of state '//trim(st))
call write_double(output_determinants,CI_eigenvectors_s2_sc2_no_amp(j),'S^2 of state '//trim(st))
enddo
END_PROVIDER
subroutine diagonalize_CI_sc2_no_amp
implicit none
integer :: i,j
do j=1,N_states
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_sc2_no_amp(i,j)
enddo
enddo
SOFT_TOUCH ci_eigenvectors_s2_sc2_no_amp ci_eigenvectors_sc2_no_amp ci_electronic_energy_sc2_no_amp ci_energy_sc2_no_amp psi_coef
end

9
plugins/mrsc2_no_amp/sc2_no_amp.irp.f Normal file
View File

@ -0,0 +1,9 @@
program pouet
implicit none
integer :: i
do i = 1, 10
call diagonalize_CI_sc2_no_amp
TOUCH psi_coef
enddo
end

4
plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
View File

@ -364,10 +364,6 @@ for line_raw in det_without_header.split("\n"):
try:
float(line)
except ValueError:
print line_raw.strip(), len(line_raw.strip())
print l_order_mo, len(l_order_mo)
line_order = [line_raw[i] for i in l_order_mo]
line= "".join([d_rep[x] if x in d_rep else x for x in line_raw])

137
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
View File

@ -12,12 +12,10 @@ Option:
"""
import sys
import os
from functools import reduce
# ~#~#~#~#~#~#~#~ #
# Add to the path #
# ~#~#~#~#~#~#~#~ #
@ -29,9 +27,9 @@ except:
print "Error: QP_ROOT environment variable not found."
sys.exit(1)
else:
sys.path = [QP_ROOT + "/install/EZFIO/Python",
QP_ROOT + "/resultsFile",
QP_ROOT + "/scripts"] + sys.path
sys.path = [ QP_ROOT + "/install/EZFIO/Python",
QP_ROOT + "/resultsFile",
QP_ROOT + "/scripts"] + sys.path
# ~#~#~#~#~#~ #
# I m p o r t #
@ -39,7 +37,6 @@ else:
from ezfio import ezfio
try:
from resultsFile import *
except:
@ -254,7 +251,7 @@ def write_ezfio(res, filename):
for coef in m.vector:
MoMatrix.append(coef)
while len(MoMatrix) < len(MOs[0].vector) ** 2:
while len(MoMatrix) < len(MOs[0].vector)**2:
MoMatrix.append(0.)
# ~#~#~#~#~ #
@ -273,7 +270,130 @@ def write_ezfio(res, filename):
# \_| |___/\___|\__,_|\__,_|\___/
#
ezfio.set_pseudo_do_pseudo(False)
# INPUT
# {% for lanel,zcore, l_block in l_atom $}
# #local l_block l=0}
# {label} GEN {zcore} {len(l_block)-1 #lmax_block}
# {% for l_param in l_block%}
# {len(l_param) # list of parameter aka n_max_bock_max(n)}
# {% for coef,n,zeta for l_param}
# {coef,n, zeta}
# OUTPUT
# Local are 1 array padded by max(n_max_block) when l == 0 (output:k_loc_max)
# v_k[n-2][atom] = value
#No Local are 2 array padded with max of lmax_block when l!=0 (output:lmax+1) and max(n_max_block)whem l !=0 (kmax)
# v_kl[l][n-2][atom] = value
def pad(array, size, value=0):
new_array = array
for add in xrange(len(array), size):
new_array.append(value)
return new_array
def parse_str(pseudo_str):
'''Return 4d array atom,l,n, attribute (attribute is coef, n, zeta)'''
matrix = []
array_l_max_block = []
array_z_remove = []
for block in [b for b in pseudo_str.split('\n\n') if b]:
#First element is header, the rest are l_param
array_party = [i for i in re.split(r"\n\d+\n", block) if i]
z_remove, l_max_block = map(int, array_party[0].split()[-2:])
array_l_max_block.append(l_max_block)
array_z_remove.append(z_remove)
matrix.append([[coef_n_zeta.split()[1:] for coef_n_zeta in l.split('\n')] for l in array_party[1:]])
return (matrix, array_l_max_block, array_z_remove)
def get_local_stuff(matrix):
matrix_local_unpad = [atom[0] for atom in matrix]
k_loc_max = max(len(i) for i in matrix_local_unpad)
matrix_local = [ pad(ll, k_loc_max, [0., 2, 0.]) for ll in matrix_local_unpad]
m_coef = [[float(i[0]) for i in atom] for atom in matrix_local]
m_n = [[int(i[1]) - 2 for i in atom] for atom in matrix_local]
m_zeta = [[float(i[2]) for i in atom] for atom in matrix_local]
return (k_loc_max, m_coef, m_n, m_zeta)
def get_non_local_stuff(matrix):
matrix_unlocal_unpad = [atom[1:] for atom in matrix]
l_max_block = max(len(i) for i in matrix_unlocal_unpad)
k_max = max([len(item) for row in matrix_unlocal_unpad for item in row])
matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad]
empty_row = [[0., 2, 0.] for k in range(l_max_block)]
matrix_unlocal = [ pad(ll, l_max_block, empty_row) for ll in matrix_unlocal_semipaded ]
m_coef_noloc = [[[float(k[0]) for k in j] for j in i] for i in matrix_unlocal]
m_n_noloc = [[[int(k[1]) - 2 for k in j] for j in i] for i in matrix_unlocal]
m_zeta_noloc = [[[float(k[2]) for k in j] for j in i] for i in matrix_unlocal]
return (l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc)
try:
pseudo_str = res_file.get_pseudo()
matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str)
except:
ezfio.set_pseudo_do_pseudo(False)
else:
ezfio.set_pseudo_do_pseudo(True)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# Z _ e f f , a l p h a / b e t a _ e l e c #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.pseudo_charge_remove = array_z_remove
ezfio.nuclei_nucl_charge = [
i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)
]
import math
num_elec = sum(ezfio.nuclei_nucl_charge)
ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
# Change all the array 'cause EZFIO
# v_kl (v, l) => v_kl(l,v)
# v_kl => zip(*_v_kl)
# [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]]
# [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)]
# ~#~#~#~#~ #
# L o c a l #
# ~#~#~#~#~ #
klocmax, m_coef, m_n, m_zeta = get_local_stuff(matrix)
ezfio.pseudo_pseudo_klocmax = klocmax
ezfio.pseudo_pseudo_v_k = zip(*m_coef)
ezfio.pseudo_pseudo_n_k = zip(*m_n)
ezfio.pseudo_pseudo_dz_k = zip(*m_zeta)
# ~#~#~#~#~#~#~#~#~ #
# N o n _ L o c a l #
# ~#~#~#~#~#~#~#~#~ #
l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc = get_non_local_stuff(
matrix)
ezfio.pseudo_pseudo_lmax = l_max_block - 1
ezfio.pseudo_pseudo_kmax = k_max
ezfio.pseudo_pseudo_v_kl = zip(*m_coef_noloc)
ezfio.pseudo_pseudo_n_kl = zip(*m_n_noloc)
ezfio.pseudo_pseudo_dz_kl = zip(*m_zeta_noloc)
def get_full_path(file_path):
@ -282,6 +402,7 @@ def get_full_path(file_path):
file_path = os.path.abspath(file_path)
return file_path
if __name__ == '__main__':
arguments = docopt(__doc__)

2
src/AO_Basis/README.rst
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@ -133,7 +133,7 @@ Documentation
: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:
: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

41
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@ -0,0 +1,41 @@
subroutine find_reference(thresh,n_ref,result)
implicit none
double precision, intent(in) :: thresh
integer, intent(out) :: result(N_det),n_ref
integer :: i,j,istate
double precision :: i_H_psi_array(1), E0, hii, norm
double precision :: de
integer(bit_kind), allocatable :: psi_ref_(:,:,:)
double precision, allocatable :: psi_ref_coef_(:,:)
allocate(psi_ref_coef_(N_det,1), psi_ref_(N_int,2,N_det))
n_ref = 1
result(1) = 1
istate = 1
psi_ref_coef_(1,1) = psi_coef(1,istate)
psi_ref_(:,:,1) = psi_det(:,:,1)
norm = psi_ref_coef_(1,1) * psi_ref_coef_(1,1)
call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1))
print *, ''
print *, 'Reference determinants'
print *, '======================'
print *, ''
print *, n_ref, ': E0 = ', E0 + nuclear_repulsion
call debug_det(psi_ref_(1,1,n_ref),N_int)
do i=2,N_det
call i_h_psi(psi_det(1,1,i),psi_ref_(1,1,1),psi_ref_coef_(1,istate),N_int, &
n_ref,size(psi_ref_coef_,1),1,i_H_psi_array)
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
de = i_H_psi_array(istate)**2 / (E0 - hii)
if (dabs(de) > thresh) then
n_ref += 1
result(n_ref) = i
psi_ref_(:,:,n_ref) = psi_det(:,:,i)
psi_ref_coef_(n_ref,1) = psi_coef(i,istate)
call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1))
print *, n_ref, ': E0 = ', E0 + nuclear_repulsion
call debug_det(psi_ref_(1,1,n_ref),N_int)
endif
enddo
end

0
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350
src/Davidson/u0Hu0.irp.f
View File

@ -32,20 +32,20 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0>
! Computes v_0 = H|u_0>
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
!
END_DOC
integer, intent(in) :: N_st,n,Nint, sze_8
double precision, intent(out) :: v_0(sze_8,N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
double precision, intent(in) :: H_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij
double precision, allocatable :: vt(:,:)
double precision, allocatable :: ut(:,:)
double precision :: hij,s2
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
integer :: i,j,k,l, jj,ii
integer :: i0, j0
@ -57,38 +57,79 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
integer :: N_st_8
integer, external :: align_double
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
integer :: blockb, blockb2, istep
double precision :: ave_workload, workload, target_workload_inv
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
N_st_8 = align_double(N_st)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
PROVIDE ref_bitmask_energy
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
allocate(ut(N_st_8,n))
allocate( ut(N_st_8,n))
v_0 = 0.d0
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(i,istate)
enddo
enddo
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,H_jj,keys_tmp,ut,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
allocate(vt(N_st_8,n))
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
allocate(vt(N_st_8,n),st(N_st_8,n))
Vt = 0.d0
St = 0.d0
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,2),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
do j=shortcut(sh,2),shortcut(sh+1,2)-1
org_j = sort_idx(j,2)
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
if (ext > 4) exit
end do
if(ext == 4) then
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
end if
end do
end do
enddo
!$OMP END DO
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,1),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,1)
do sh2=sh,shortcut(0,1)
do sh2=1,shortcut(0,1)
if (sh==sh2) cycle
exa = 0
do ni=1,Nint
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
@ -96,78 +137,126 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
if(exa > 2) then
cycle
end if
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
if(sh==sh2) then
endi = i-1
else
endi = shortcut(sh2+1,1)-1
end if
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh2,1),endi
org_j = sort_idx(j,1)
ext = exa
do ni=1,Nint
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
do istate=1,N_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
enddo
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
exa = 0
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh,1),i-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
do j=i+1,shortcut(sh+1,1)-1
if (i==j) cycle
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
do j=shortcut(sh,2),i-1
org_j = sort_idx(j,2)
ext = 0
do ni=1,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
end do
if(ext == 4) then
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
do istate=1,N_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
enddo
end if
end do
end do
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
!$OMP END DO
!$OMP CRITICAL (u0Hu0)
do istate=1,N_st
do i=n,1,-1
do i=1,n
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
enddo
enddo
!$OMP END CRITICAL
!$OMP END CRITICAL (u0Hu0)
deallocate(vt)
deallocate(vt,st)
!$OMP END PARALLEL
do istate=1,N_st
do i=1,n
v_0(i,istate) += H_jj(i) * u_0(i,istate)
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
enddo
enddo
deallocate (shortcut, sort_idx, sorted, version, ut)
end
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
implicit none
BEGIN_DOC
@ -323,35 +412,38 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
PROVIDE ref_bitmask_energy
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
allocate(ut(N_st_8,n))
allocate( ut(N_st_8,n))
v_0 = 0.d0
s_0 = 0.d0
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(i,istate)
enddo
enddo
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
allocate(vt(N_st_8,n),st(N_st_8,n))
Vt = 0.d0
St = 0.d0
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,2),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
do j=shortcut(sh,2),i-1
do j=shortcut(sh,2),shortcut(sh+1,2)-1
org_j = sort_idx(j,2)
ext = 0
do ni=1,Nint
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
if (ext > 4) exit
end do
@ -359,19 +451,28 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
end if
end do
end do
enddo
!$OMP END DO NOWAIT
!$OMP END DO
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,1),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,1)
!$OMP DO SCHEDULE(dynamic)
do sh2=sh,shortcut(0,1)
do sh2=1,shortcut(0,1)
if (sh==sh2) cycle
exa = 0
do ni=1,Nint
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
@ -382,18 +483,14 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
if(sh==sh2) then
endi = i-1
else
endi = shortcut(sh2+1,1)-1
end if
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh2,1),endi
ext = exa
do ni=1,Nint
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
@ -402,25 +499,86 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
exa = 0
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh,1),i-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
do j=i+1,shortcut(sh+1,1)-1
if (i==j) cycle
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP END DO
!$OMP CRITICAL (u0Hu0)
do istate=1,N_st

9
src/Determinants/Fock_diag.irp.f
View File

@ -19,6 +19,15 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
fock_diag_tmp = 0.d0
E0 = 0.d0
if (Ne(1) /= elec_alpha_num) then
print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
stop -1
endif
if (Ne(2) /= elec_beta_num) then
print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
stop -1
endif
! Occupied MOs
do ii=1,elec_alpha_num
i = occ(ii,1)

381
src/Determinants/README.rst
View File

@ -15,23 +15,31 @@ Documentation
.. 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
`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
`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
`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
`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
@ -39,16 +47,24 @@ Documentation
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>`_
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
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
For alpha/beta determinants
@ -58,72 +74,15 @@ Documentation
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>`_
Undocumented
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
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>`_
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L245>`_
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
@ -136,11 +95,11 @@ Documentation
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
`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
@ -149,62 +108,6 @@ Documentation
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>`_
Decodes the exc arrays returned by get_excitation.
h1,h2 : Holes
@ -213,6 +116,14 @@ Documentation
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>`_
Norm of the alpha and beta spin determinants in the wave function:
.br
@ -225,15 +136,11 @@ Documentation
||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_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
Undocumented
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L235>`_
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
det_occ
@ -245,44 +152,29 @@ Documentation
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)
`diag_h_elements_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L29>`_
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>`_
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1359>`_
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
a reference.
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L258>`_
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/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
`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L302>`_
You enter with nstates vectors in u_0 that may be coupled by S^2
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,
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
`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
.br
determinants in the array key1 that interact
@ -359,7 +251,7 @@ Documentation
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
.br
the array of the index of the non connected determinants to key1
@ -371,18 +263,22 @@ Documentation
to repeat the excitations
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_lowest_state.irp.f#L1>`_
Select all the determinants with the lowest energy as a starting point.
`flip_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L354>`_
Undocumented
`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
`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
`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>`_
Returns the excitation operators between two determinants and the phase
@ -391,7 +287,7 @@ Documentation
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
@ -407,27 +303,23 @@ Documentation
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
`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
`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>`_
Returns <S^2>
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L109>`_
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>`_
`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L253>`_
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
@ -458,27 +350,19 @@ Documentation
Undocumented
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1593>`_
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>`_
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L500>`_
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
`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
`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>.
.br
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
@ -487,14 +371,14 @@ Documentation
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>.
.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.
`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
.br
returns in addition
@ -508,7 +392,7 @@ Documentation
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
.br
returns in addition
@ -522,10 +406,17 @@ Documentation
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
`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>`_
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.
@ -537,11 +428,15 @@ Documentation
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
`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
@ -557,7 +452,7 @@ Documentation
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
@ -573,7 +468,7 @@ Documentation
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
@ -598,7 +493,7 @@ Documentation
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
@ -630,10 +525,6 @@ Documentation
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>`_
n_couples is the number of couples of orbitals to be checked
couples(i,1) = first orbital of the ith couple
@ -696,15 +587,15 @@ Documentation
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
`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
`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)
@ -756,7 +647,7 @@ Documentation
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
is empty
@ -765,26 +656,26 @@ Documentation
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
`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
`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)
`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.
They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave
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
is empty
@ -805,15 +696,15 @@ Documentation
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
`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)
`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.
They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a random determinant in the wave
@ -860,7 +751,7 @@ Documentation
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
@ -885,11 +776,25 @@ Documentation
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
`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
@ -913,23 +818,23 @@ Documentation
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
`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_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_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_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
@ -947,49 +852,25 @@ Documentation
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>`_
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>`_
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L386>`_
Determinants are sorted are sorted according to their det_search_key.
Useful to accelerate the search of a random determinant in the wave
function.
`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>`_
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>`_
Uncodumented : TODO
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L140>`_
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>`_
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>`_
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L217>`_
Thresholds on generators (fraction of the norm)
@ -997,8 +878,8 @@ Documentation
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>`_
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
`u_0_s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L78>`_
Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
.br
n : number of determinants
.br

1
src/Determinants/density_matrix.irp.f
View File

@ -194,7 +194,6 @@ subroutine set_natural_mos
double precision, allocatable :: tmp(:,:)
label = "Natural"
! call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,label,-1)
call mo_as_svd_vectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,label)
end

98
src/Determinants/filter_connected.irp.f
View File

@ -1,4 +1,102 @@
subroutine filter_not_connected(key1,key2,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Returns the array idx which contains the index of the
!
! determinants in the array key1 that DO NOT interact
!
! via the H operator with key2.
!
! idx(0) is the number of determinants that DO NOT interact with key1
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer :: i,j,l
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (sze >= 0)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
+ popcnt( xor( key1(1,2,i), key2(1,2)))
if (degree_x2 > 4) then
idx(l) = i
l = l+1
else
cycle
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 > 4) then
idx(l) = i
l = l+1
else
cycle
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 > 4) then
idx(l) = i
l = l+1
else
cycle
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))
if (degree_x2 > 4) then
idx(l) = i
l = l+1
endif
enddo
if (degree_x2 <= 5) then
exit
endif
enddo
endif
idx(0) = l-1
end
subroutine filter_connected(key1,key2,Nint,sze,idx)
use bitmasks
implicit none

17
src/Determinants/slater_rules.irp.f
View File

@ -1041,13 +1041,15 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
double precision :: phase
integer :: exc(0:2,2,2)
double precision :: hij
integer :: idx(0:Ndet)
integer, allocatable :: idx(:)
ASSERT (Nint > 0)
ASSERT (N_int == Nint)
ASSERT (Nstate > 0)
ASSERT (Ndet > 0)
ASSERT (Ndet_max >= Ndet)
allocate(idx(0:Ndet))
i_H_psi_array = 0.d0
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
@ -1089,7 +1091,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,
double precision :: phase
integer :: exc(0:2,2,2)
double precision :: hij
integer :: idx(0:Ndet)
integer, allocatable :: idx(:)
BEGIN_DOC
! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
!
@ -1102,6 +1104,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,
ASSERT (Nstate > 0)
ASSERT (Ndet > 0)
ASSERT (Ndet_max >= Ndet)
allocate(idx(0:Ndet))
i_H_psi_array = 0.d0
call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
@ -1148,7 +1151,8 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
double precision :: phase
integer :: exc(0:2,2,2)
double precision :: hij
integer :: idx(0:Ndet),n_interact
integer,allocatable :: idx(:)
integer :: n_interact
BEGIN_DOC
! <key|H|psi> for the various Nstates
END_DOC
@ -1158,6 +1162,7 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
ASSERT (Nstate > 0)
ASSERT (Ndet > 0)
ASSERT (Ndet_max >= Ndet)
allocate(idx(0:Ndet))
i_H_psi_array = 0.d0
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
n_interact = 0
@ -1207,7 +1212,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
double precision :: phase
integer :: exc(0:2,2,2)
double precision :: hij
integer :: idx(0:Ndet)
integer,allocatable :: idx(:)
ASSERT (Nint > 0)
ASSERT (N_int == Nint)
@ -1215,6 +1220,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
ASSERT (Ndet > 0)
ASSERT (Ndet_max >= Ndet)
i_H_psi_array = 0.d0
allocate(idx(0:Ndet))
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
do ii=1,idx(0)
i = idx(ii)
@ -1254,7 +1260,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a
double precision :: phase
integer :: exc(0:2,2,2)
double precision :: hij
integer :: idx(0:Ndet)
integer,allocatable :: idx(:)
ASSERT (Nint > 0)
ASSERT (N_int == Nint)
@ -1262,6 +1268,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a
ASSERT (Ndet > 0)
ASSERT (Ndet_max >= Ndet)
i_H_psi_array = 0.d0
allocate(idx(0:Ndet))
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
print*,'--------'
do ii=1,idx(0)

2
src/Electrons/README.rst
View File

@ -44,7 +44,7 @@ Documentation
.. by the `update_README.py` script.
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L25>`_
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
output_davidson
Output file for Davidson
output_determinants
Output file for Determinants
@ -235,6 +239,10 @@ output_full_ci
Output file for Full_CI
output_full_ci_zmq
Output file for Full_CI_ZMQ
output_generators_cas
Output file for Generators_CAS
@ -267,14 +275,14 @@ output_moguess
Output file for MOGuess
output_mrcc_cassd
Output file for MRCC_CASSD
output_mrcc_utils
Output file for MRCC_Utils
output_mrcepa0
Output file for mrcepa0
output_nuclei
Output file for Nuclei

130
src/Integrals_Bielec/README.rst
View File

@ -45,7 +45,7 @@ Documentation
.. by the `update_README.py` script.
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#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
@ -54,7 +54,7 @@ Documentation
i(r1) j(r1) 1/r12 k(r2) l(r2)
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#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
@ -68,7 +68,7 @@ Documentation
i(r1) j(r2) 1/r12 k(r1) l(r2)
`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#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
@ -84,11 +84,23 @@ Documentation
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
`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
@ -108,11 +120,11 @@ Documentation
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
`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
@ -120,15 +132,15 @@ Documentation
Compute AO 1/r12 integrals for all i and fixed j,k,l
`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#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
`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 ]
`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 ]
@ -136,15 +148,15 @@ Documentation
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
`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
`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 ::
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)
@ -166,148 +178,156 @@ Documentation
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
`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
`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 .
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 .
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
`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
`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
`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
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
i(1)j(2) 1/r12 k(1)l(2)
i, j for k,l fixed.
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#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
`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"
variable of the following polynomw :
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#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
`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
`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
`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
`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
`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
`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
`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
`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
`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 ::
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
between ( 0 ; 1)
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_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
`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
`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
`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_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#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_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#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_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#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_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#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_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#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_exchange_from_ao(i,j) = J_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
@ -319,11 +339,23 @@ Documentation
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_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
@ -331,20 +363,16 @@ Documentation
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
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)
`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
`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 in the push socket

38
src/Integrals_Monoelec/README.rst
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@ -102,7 +102,7 @@ Documentation
interaction nuclear electron
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#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)>
where Rk is the geometry of the kth atom
@ -115,7 +115,7 @@ Documentation
Local pseudo-potential
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#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
@ -153,19 +153,19 @@ Documentation
Undocumented
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#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
`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
`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
`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
@ -200,7 +200,7 @@ Documentation
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)>
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
`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
@ -259,27 +259,27 @@ Documentation
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
`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
`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
`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
`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
`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
@ -299,23 +299,23 @@ Documentation
Undocumented
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L479>`_
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
`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
`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
`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

2
src/Nuclei/README.rst
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@ -38,7 +38,7 @@ Documentation
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

77
src/Utils/README.rst
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@ -28,11 +28,11 @@ Documentation
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
`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
@ -55,19 +55,19 @@ Documentation
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
`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!!
`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!!
`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!!
@ -93,6 +93,10 @@ Documentation
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>`_
Undocumented
@ -106,11 +110,11 @@ Documentation
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!
`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
@ -136,7 +140,7 @@ Documentation
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
@ -372,7 +376,7 @@ Documentation
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
@ -408,7 +412,7 @@ Documentation
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
.br
H is untouched between input and ouptut
@ -419,7 +423,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -430,7 +434,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -441,7 +445,7 @@ Documentation
.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
.br
H is untouched between input and ouptut
@ -452,25 +456,33 @@ Documentation
.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!
`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
`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 two polynomials
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
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
@ -492,7 +504,7 @@ Documentation
.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.
.br
overlap : overlap matrix
@ -510,6 +522,19 @@ Documentation
.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>`_
Undocumented
@ -607,7 +632,7 @@ Documentation
to be in integer*8 format
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L548>`_
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
Undocumented
@ -634,18 +659,22 @@ Documentation
.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>
`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>
`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.
`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.

70
src/ZMQ/README.rst
View File

@ -21,59 +21,67 @@ Documentation
.. 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
`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
`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
`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_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.
`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.
`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.
`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
`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
`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'
`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
`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
`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
`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
@ -82,29 +90,41 @@ Documentation
Example : tcp://130.120.229.139:12345
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L63>`_
Undocumented
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L67>`_
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
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
`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>`_
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
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
@ -113,6 +133,10 @@ Documentation
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>`_
Socket which pulls the results (2)
@ -133,6 +157,10 @@ Documentation
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

0
src/ZMQ/tree_dependency.png Normal file
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4
tests/bats/cassd.bats
View File

@ -13,7 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cassd_zmq $INPUT
energy="$(ezfio get cas_sd_zmq energy_pt2)"
eq $energy -76.2311422169983 5.E-5
eq $energy -76.231084536315 5.E-5
ezfio set determinants n_det_max 2048
ezfio set determinants read_wf True
@ -21,6 +21,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
qp_run cassd_zmq $INPUT
ezfio set determinants read_wf False
energy="$(ezfio get cas_sd_zmq energy)"
eq $energy -76.2300888408526 2.E-5
eq $energy -76.2300887947446 2.E-5
}

8
tests/bats/mrcepa0.bats
View File

@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.23857580469 1.e-4
eq $energy -76.2385617521816 1.e-4
}
@test "MRCC H2O cc-pVDZ" {
@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.238510023275 2.e-4
eq $energy -76.2385052514433 2.e-4
}
@test "MRSC2 H2O cc-pVDZ" {
@ -48,7 +48,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2357889658142 2.e-4
eq $energy -76.235786994991 2.e-4
}
@test "MRCEPA0 H2O cc-pVDZ" {
@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2417748223423 2.e-4
eq $energy -76.2417725924747 2.e-4
}

9
tests/run_tests.sh
View File

@ -1,16 +1,14 @@
#!/bin/bash
#!/bin/bash -e
LIST="
convert.bats
hf.bats
foboci.bats
pseudo.bats
fci.bats
cassd.bats
mrcepa0.bats
"
#foboci.bats
export QP_PREFIX="timeout -s 9 600"
@ -30,10 +28,9 @@ do
if [[ "$1" == "-v" ]]
then
echo "Verbose mode"
./bats_to_sh.py $BATS_FILE | bash
./bats_to_sh.py $BATS_FILE | bash
else
bats $BATS_FILE
fi
done