mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Merge branch 'garniron-master' into develop
This commit is contained in:
commit
89154c665a
@ -137,6 +137,10 @@ interface: ezfio
|
|||||||
|
|
||||||
#FAQ
|
#FAQ
|
||||||
|
|
||||||
|
### Opam error: cryptokit
|
||||||
|
|
||||||
|
You need to install `gmp-dev`.
|
||||||
|
|
||||||
### Error: ezfio_* is already defined.
|
### Error: ezfio_* is already defined.
|
||||||
|
|
||||||
#### Why ?
|
#### Why ?
|
||||||
|
14
configure
vendored
14
configure
vendored
@ -102,7 +102,7 @@ curl = Info(
|
|||||||
default_path=join(QP_ROOT_BIN, "curl"))
|
default_path=join(QP_ROOT_BIN, "curl"))
|
||||||
|
|
||||||
zlib = Info(
|
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',
|
description=' zlib',
|
||||||
default_path=join(QP_ROOT_LIB, "libz.a"))
|
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 LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"',
|
||||||
'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include',
|
'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include',
|
||||||
'',
|
'',
|
||||||
'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
|
'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
|
||||||
'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
|
|
||||||
'',
|
'',
|
||||||
'# Choose the correct network interface',
|
'# Choose the correct network interface',
|
||||||
'# export QP_NIC=ib0',
|
'# export QP_NIC=ib0',
|
||||||
'# export QP_NIC=eth0',
|
'# export QP_NIC=eth0',
|
||||||
""
|
''
|
||||||
]
|
]
|
||||||
|
|
||||||
|
qp_opam_root = os.getenv('OPAMROOT')
|
||||||
|
if not qp_opam_root:
|
||||||
|
qp_opam_root = '${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")
|
path = join(QP_ROOT, "quantum_package.rc")
|
||||||
with open(path, "w+") as f:
|
with open(path, "w+") as f:
|
||||||
f.write("\n".join(l_rc))
|
f.write("\n".join(l_rc))
|
||||||
|
@ -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 =
|
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
|
in
|
||||||
let rec do_work accu current_nucleus = function
|
let rec do_work accu current_nucleus = function
|
||||||
| [] -> List.rev accu
|
| [] -> List.rev accu
|
||||||
@ -56,12 +58,12 @@ let to_string_general ~fmt ~atom_sep b =
|
|||||||
do_work [new_nucleus 1] 1 b
|
do_work [new_nucleus 1] 1 b
|
||||||
|> String.concat ~sep:"\n"
|
|> String.concat ~sep:"\n"
|
||||||
|
|
||||||
let to_string_gamess =
|
let to_string_gamess ?ele_array =
|
||||||
to_string_general ~fmt:Gto.Gamess ~atom_sep:""
|
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"
|
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) =
|
let to_string ?(fmt=Gto.Gamess) =
|
||||||
match fmt with
|
match fmt with
|
||||||
|
@ -14,7 +14,7 @@ val read_element :
|
|||||||
in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list
|
in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list
|
||||||
|
|
||||||
(** Convert the basis to a string *)
|
(** 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 *)
|
(** Convert the basis to an MD5 hash *)
|
||||||
val to_md5 : (Gto.t * Nucl_number.t) list -> MD5.t
|
val to_md5 : (Gto.t * Nucl_number.t) list -> MD5.t
|
||||||
|
@ -15,6 +15,7 @@ Needed Modules
|
|||||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
|
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
|
||||||
* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
|
* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
|
||||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||||
|
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
|
0
plugins/All_singles/tree_dependency.png
Normal file
0
plugins/All_singles/tree_dependency.png
Normal file
1
plugins/CAS_SD/.gitignore
vendored
1
plugins/CAS_SD/.gitignore
vendored
@ -3,6 +3,7 @@
|
|||||||
.ninja_log
|
.ninja_log
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
|
Davidson
|
||||||
Determinants
|
Determinants
|
||||||
Electrons
|
Electrons
|
||||||
Ezfio_files
|
Ezfio_files
|
||||||
|
@ -107,6 +107,7 @@ Needed Modules
|
|||||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
|
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
|
||||||
|
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -193,31 +194,6 @@ h_apply_cas_s_selected_monoexc
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
h_apply_cas_s_selected_no_skip
|
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_cas_s_selected_no_skip_diexc
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_cas_s_selected_no_skip_diexcorg
|
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_cas_s_selected_no_skip_diexcp
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_cas_s_selected_no_skip_monoexc
|
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_cas_sd
|
h_apply_cas_sd
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
2
plugins/Full_CI/.gitignore
vendored
2
plugins/Full_CI/.gitignore
vendored
@ -3,6 +3,7 @@
|
|||||||
.ninja_log
|
.ninja_log
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
|
Davidson
|
||||||
Determinants
|
Determinants
|
||||||
Electrons
|
Electrons
|
||||||
Ezfio_files
|
Ezfio_files
|
||||||
@ -28,7 +29,6 @@ full_ci
|
|||||||
full_ci_no_skip
|
full_ci_no_skip
|
||||||
irpf90.make
|
irpf90.make
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
micro_pt2
|
|
||||||
tags
|
tags
|
||||||
target_pt2
|
target_pt2
|
||||||
var_pt2_ratio
|
var_pt2_ratio
|
@ -16,6 +16,7 @@ Needed Modules
|
|||||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
||||||
|
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -77,6 +78,31 @@ h_apply_fci_monoexc
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_fci_no_selection
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_fci_no_selection_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_fci_no_selection_diexcorg
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_fci_no_selection_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_fci_no_selection_monoexc
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
h_apply_fci_no_skip
|
h_apply_fci_no_skip
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
@ -144,118 +170,6 @@ h_apply_fci_pt2_slave_tcp
|
|||||||
Computes a buffer over the network
|
Computes a buffer over the network
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_delta_rho
|
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_delta_rho_diexc
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_delta_rho_diexcorg
|
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_delta_rho_diexcp
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_delta_rho_monoexc
|
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_di_delta_rho
|
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_di_delta_rho_diexc
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_di_delta_rho_diexcorg
|
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_di_delta_rho_diexcp
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_pt2_mono_di_delta_rho_monoexc
|
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_delta_rho
|
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_delta_rho_diexc
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_delta_rho_diexcorg
|
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_delta_rho_diexcp
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_delta_rho_monoexc
|
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_di_delta_rho
|
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_di_delta_rho_diexc
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_di_delta_rho_diexcorg
|
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_di_delta_rho_diexcp
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
h_apply_select_mono_di_delta_rho_monoexc
|
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
|
|
||||||
Helper program to compute the PT2 in distributed mode.
|
|
||||||
|
|
||||||
|
|
||||||
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
|
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
461
plugins/Full_CI_ZMQ/README.rst
Normal file
461
plugins/Full_CI_ZMQ/README.rst
Normal 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
|
||||||
|
|
@ -96,11 +96,14 @@ program fci_zmq
|
|||||||
|
|
||||||
if(do_pt2_end)then
|
if(do_pt2_end)then
|
||||||
print*,'Last iteration only to compute the PT2'
|
print*,'Last iteration only to compute the PT2'
|
||||||
threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
!threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
|
||||||
threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
!threshold_generators = max(threshold_generators,threshold_generators_pt2)
|
||||||
TOUCH threshold_selectors threshold_generators
|
!TOUCH threshold_selectors threshold_generators
|
||||||
|
threshold_selectors = 1.d0
|
||||||
|
threshold_generators = 1d0
|
||||||
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
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 *, 'Final step'
|
||||||
print *, 'N_det = ', N_det
|
print *, 'N_det = ', N_det
|
||||||
print *, 'N_states = ', N_states
|
print *, 'N_states = ', N_states
|
||||||
@ -119,6 +122,145 @@ program fci_zmq
|
|||||||
end
|
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)
|
subroutine ZMQ_selection(N_in, pt2)
|
||||||
@ -136,29 +278,27 @@ subroutine ZMQ_selection(N_in, pt2)
|
|||||||
double precision, intent(out) :: pt2(N_states)
|
double precision, intent(out) :: pt2(N_states)
|
||||||
|
|
||||||
|
|
||||||
if (.True.) then
|
|
||||||
PROVIDE pt2_e0_denominator
|
|
||||||
N = max(N_in,1)
|
N = max(N_in,1)
|
||||||
provide nproc
|
provide nproc
|
||||||
|
provide ci_electronic_energy
|
||||||
call new_parallel_job(zmq_to_qp_run_socket,"selection")
|
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_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 zmq_set_running(zmq_to_qp_run_socket)
|
||||||
call create_selection_buffer(N, N*2, b)
|
call create_selection_buffer(N, N*2, b)
|
||||||
endif
|
|
||||||
|
|
||||||
integer :: i_generator, i_generator_start, i_generator_max, step
|
integer :: i_generator, i_generator_start, i_generator_max, step
|
||||||
! step = int(max(1.,10*elec_num/mo_tot_num)
|
! 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 = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
|
||||||
step = max(1,step)
|
step = max(1,step)
|
||||||
do i= 1, N_det_generators,step
|
do i= N_det_generators, 1, -step
|
||||||
i_generator_start = i
|
i_generator_start = max(i-step+1,1)
|
||||||
i_generator_max = min(i+step-1,N_det_generators)
|
i_generator_max = i
|
||||||
write(task,*) i_generator_start, i_generator_max, 1, N
|
write(task,*) i_generator_start, i_generator_max, 1, N
|
||||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||||
end do
|
end do
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
|
!$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()
|
i = omp_get_thread_num()
|
||||||
if (i==0) then
|
if (i==0) then
|
||||||
call selection_collector(b, pt2)
|
call selection_collector(b, pt2)
|
||||||
@ -170,9 +310,6 @@ subroutine ZMQ_selection(N_in, pt2)
|
|||||||
if (N_in > 0) then
|
if (N_in > 0) then
|
||||||
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
|
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
|
||||||
call copy_H_apply_buffer_to_wf()
|
call copy_H_apply_buffer_to_wf()
|
||||||
if (s2_eig) then
|
|
||||||
call make_s2_eigenfunction
|
|
||||||
endif
|
|
||||||
endif
|
endif
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
@ -181,9 +318,75 @@ subroutine selection_slave_inproc(i)
|
|||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: i
|
integer, intent(in) :: i
|
||||||
|
|
||||||
call run_selection_slave(1,i,pt2_e0_denominator)
|
call run_selection_slave(1,i,ci_electronic_energy)
|
||||||
end
|
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)
|
subroutine selection_collector(b, pt2)
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
use selection_types
|
use selection_types
|
||||||
@ -238,3 +441,194 @@ subroutine selection_collector(b, pt2)
|
|||||||
call sort_selection_buffer(b)
|
call sort_selection_buffer(b)
|
||||||
end subroutine
|
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
93
plugins/Full_CI_ZMQ/pt2_slave.irp.f
Normal 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
168
plugins/Full_CI_ZMQ/run_pt2_slave.irp.f
Normal 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
|
||||||
|
|
@ -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)
|
!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)
|
!call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
|
||||||
do i_generator=i_generator_start,i_generator_max,step
|
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
|
enddo
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
@ -67,11 +67,11 @@ subroutine get_mask_phase(det, phasemask)
|
|||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
subroutine select_connected(i_generator,E0,pt2,b)
|
subroutine select_connected(i_generator,E0,pt2,b,subset)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: i_generator
|
integer, intent(in) :: i_generator, subset
|
||||||
type(selection_buffer), intent(inout) :: b
|
type(selection_buffer), intent(inout) :: b
|
||||||
double precision, intent(inout) :: pt2(N_states)
|
double precision, intent(inout) :: pt2(N_states)
|
||||||
integer :: k,l
|
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)) )
|
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
call select_doubles(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)
|
||||||
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
|
|
||||||
enddo
|
enddo
|
||||||
end subroutine
|
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)
|
subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -420,67 +261,12 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
|||||||
end do
|
end do
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
|
||||||
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)
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
use selection_types
|
use selection_types
|
||||||
implicit none
|
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)
|
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) :: fock_diag_tmp(mo_tot_num)
|
||||||
double precision, intent(in) :: E0(N_states)
|
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,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
|
||||||
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
|
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(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))
|
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 s1=1,2
|
||||||
do i1=N_holes(s1),1,-1 ! Generate low excitations first
|
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)
|
h1 = hole_list(i1,s1)
|
||||||
call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
|
call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
|
||||||
|
|
||||||
@ -592,26 +398,30 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
|||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
do s2=s1,2
|
do s2=s1,2
|
||||||
sp = s1
|
sp = s1
|
||||||
|
|
||||||
if(s1 /= s2) sp = 3
|
if(s1 /= s2) sp = 3
|
||||||
|
|
||||||
ib = 1
|
ib = 1
|
||||||
if(s1 == s2) ib = i1+1
|
if(s1 == s2) ib = i1+1
|
||||||
|
monoAdo = .true.
|
||||||
do i2=N_holes(s2),ib,-1 ! Generate low excitations first
|
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 :: banned(mo_tot_num, mo_tot_num,2)
|
||||||
logical :: bannedOrb(mo_tot_num, 2)
|
logical :: bannedOrb(mo_tot_num, 2)
|
||||||
|
|
||||||
|
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.
|
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.
|
bannedOrb(1:mo_tot_num, 1:2) = .true.
|
||||||
do s3=1,2
|
do s3=1,2
|
||||||
do i=1,N_particles(s3)
|
do i=1,N_particles(s3)
|
||||||
@ -619,16 +429,34 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
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
|
mat = 0d0
|
||||||
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
|
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)
|
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
|
||||||
|
end if
|
||||||
enddo
|
enddo
|
||||||
|
if(s1 /= s2) monoBdo = .false.
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
|
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
use selection_types
|
use selection_types
|
||||||
|
105
plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f
Normal file
105
plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f
Normal 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
95
plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f
Normal 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
0
plugins/Full_CI_ZMQ/tree_dependency.png
Normal file
117
plugins/Full_CI_ZMQ/zmq_selection.irp.f
Normal file
117
plugins/Full_CI_ZMQ/zmq_selection.irp.f
Normal file
@ -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
|
||||||
|
|
@ -33,7 +33,7 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L43>`_
|
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L45>`_
|
||||||
Max degree of excitation (respect to HF) of the generators
|
Max degree of excitation (respect to HF) of the generators
|
||||||
|
|
||||||
|
|
||||||
@ -52,10 +52,10 @@ Documentation
|
|||||||
Hartree-Fock determinant
|
Hartree-Fock determinant
|
||||||
|
|
||||||
|
|
||||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L66>`_
|
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L68>`_
|
||||||
Memo to skip useless selectors
|
Memo to skip useless selectors
|
||||||
|
|
||||||
|
|
||||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L58>`_
|
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L60>`_
|
||||||
Size of the select_max array
|
Size of the select_max array
|
||||||
|
|
||||||
|
0
plugins/Generators_restart/tree_dependency.png
Normal file
0
plugins/Generators_restart/tree_dependency.png
Normal file
@ -67,11 +67,11 @@ Documentation
|
|||||||
Alpha Fock matrix in AO basis set
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L268>`_
|
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L269>`_
|
||||||
Fock matrix on the MO basis
|
Fock matrix on the MO basis
|
||||||
|
|
||||||
|
|
||||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L326>`_
|
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L327>`_
|
||||||
Fock matrix in AO basis set
|
Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
@ -79,7 +79,7 @@ Documentation
|
|||||||
Alpha Fock matrix in AO basis set
|
Alpha Fock matrix in AO basis set
|
||||||
|
|
||||||
|
|
||||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L288>`_
|
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L289>`_
|
||||||
Fock matrix on the MO basis
|
Fock matrix on the MO basis
|
||||||
|
|
||||||
|
|
||||||
@ -115,7 +115,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L388>`_
|
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L389>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -135,7 +135,7 @@ Documentation
|
|||||||
S^-1 Beta density matrix in the AO basis x S^-1
|
S^-1 Beta density matrix in the AO basis x S^-1
|
||||||
|
|
||||||
|
|
||||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L307>`_
|
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L308>`_
|
||||||
Hartree-Fock energy
|
Hartree-Fock energy
|
||||||
|
|
||||||
|
|
||||||
|
1
plugins/MRCC_Utils/.gitignore
vendored
1
plugins/MRCC_Utils/.gitignore
vendored
@ -3,6 +3,7 @@
|
|||||||
.ninja_log
|
.ninja_log
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
|
Davidson
|
||||||
Determinants
|
Determinants
|
||||||
Electrons
|
Electrons
|
||||||
Ezfio_files
|
Ezfio_files
|
||||||
|
@ -36,11 +36,19 @@ Documentation
|
|||||||
Compute 1st dimension such that it is aligned for vectorization.
|
Compute 1st dimension such that it is aligned for vectorization.
|
||||||
|
|
||||||
|
|
||||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L283>`_
|
`apply_hole_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1282>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`apply_particle_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1319>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L320>`_
|
||||||
Apply the rotation found by find_rotation
|
Apply the rotation found by find_rotation
|
||||||
|
|
||||||
|
|
||||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L382>`_
|
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L371>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -63,23 +71,23 @@ Documentation
|
|||||||
Binomial coefficients
|
Binomial coefficients
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L105>`_
|
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L120>`_
|
||||||
Eigenvectors/values of the CI matrix
|
Eigenvectors/values of the dressed CI matrix
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L106>`_
|
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L121>`_
|
||||||
Eigenvectors/values of the CI matrix
|
Eigenvectors/values of the dressed CI matrix
|
||||||
|
|
||||||
|
|
||||||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
|
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L119>`_
|
||||||
Eigenvectors/values of the CI matrix
|
Eigenvectors/values of the dressed CI matrix
|
||||||
|
|
||||||
|
|
||||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L171>`_
|
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
|
||||||
N_states lowest eigenvalues of the dressed CI matrix
|
N_states lowest eigenvalues of the dressed CI matrix
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
|
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L57>`_
|
||||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
.br
|
.br
|
||||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
@ -95,12 +103,39 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
N_st : Number of eigenstates
|
N_st : Number of eigenstates
|
||||||
.br
|
.br
|
||||||
|
N_st_diag : Number of states in which H is diagonalized
|
||||||
|
.br
|
||||||
iunit : Unit for the I/O
|
iunit : Unit for the I/O
|
||||||
.br
|
.br
|
||||||
Initial guess vectors are not necessarily orthonormal
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_
|
`davidson_diag_hjj_sjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L610>`_
|
||||||
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
|
.br
|
||||||
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
|
.br
|
||||||
|
S2_jj : specific diagonal S^2 matrix elements
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||||
|
.br
|
||||||
|
iunit : Unit for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
|
||||||
Davidson diagonalization.
|
Davidson diagonalization.
|
||||||
.br
|
.br
|
||||||
dets_in : bitmasks corresponding to determinants
|
dets_in : bitmasks corresponding to determinants
|
||||||
@ -119,19 +154,38 @@ Documentation
|
|||||||
Initial guess vectors are not necessarily orthonormal
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L138>`_
|
`davidson_diag_mrcc_hs2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L552>`_
|
||||||
|
Davidson diagonalization.
|
||||||
|
.br
|
||||||
|
dets_in : bitmasks corresponding to determinants
|
||||||
|
.br
|
||||||
|
u_in : guess coefficients on the various states. Overwritten
|
||||||
|
on exit
|
||||||
|
.br
|
||||||
|
dim_in : leftmost dimension of u_in
|
||||||
|
.br
|
||||||
|
sze : Number of determinants
|
||||||
|
.br
|
||||||
|
N_st : Number of eigenstates
|
||||||
|
.br
|
||||||
|
iunit : Unit number for the I/O
|
||||||
|
.br
|
||||||
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
|
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L136>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L155>`_
|
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L153>`_
|
||||||
n!!
|
n!!
|
||||||
|
|
||||||
|
|
||||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L176>`_
|
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L197>`_
|
||||||
n!!
|
n!!
|
||||||
|
|
||||||
|
|
||||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L210>`_
|
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L231>`_
|
||||||
n!!
|
n!!
|
||||||
|
|
||||||
|
|
||||||
@ -139,19 +193,23 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L68>`_
|
`dec_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L532>`_
|
||||||
Dressing matrix in N_det basis
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L67>`_
|
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L265>`_
|
||||||
Dressing matrix in N_det basis
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L186>`_
|
|
||||||
Replace the coefficients of the CI states by the coefficients of the
|
Replace the coefficients of the CI states by the coefficients of the
|
||||||
eigenstates of the CI matrix
|
eigenstates of the CI matrix
|
||||||
|
|
||||||
|
|
||||||
|
`dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1092>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`dij_unique <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L617>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L27>`_
|
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L27>`_
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
@ -170,10 +228,26 @@ Documentation
|
|||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L41>`_
|
||||||
|
Transpose input matrix A into output matrix B
|
||||||
|
|
||||||
|
|
||||||
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L105>`_
|
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L105>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`exc_inf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L479>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`exccmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1265>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`exceq <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1253>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L408>`_
|
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L408>`_
|
||||||
function that calculates the following integral
|
function that calculates the following integral
|
||||||
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
||||||
@ -183,19 +257,19 @@ Documentation
|
|||||||
n!
|
n!
|
||||||
|
|
||||||
|
|
||||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L125>`_
|
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L123>`_
|
||||||
1/n!
|
1/n!
|
||||||
|
|
||||||
|
|
||||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L264>`_
|
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L301>`_
|
||||||
Find A.C = B
|
Find A.C = B
|
||||||
|
|
||||||
|
|
||||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L315>`_
|
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L286>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L375>`_
|
`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L346>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -221,7 +295,15 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L210>`_
|
`get_dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1129>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`get_dij_index <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1113>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
|
||||||
Find C = A^-1
|
Find C = A^-1
|
||||||
|
|
||||||
|
|
||||||
@ -306,11 +388,63 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L79>`_
|
h_apply_mrcepa_pt2
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mrcepa_pt2_collector
|
||||||
|
Collects results from the selection in an array of generators
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mrcepa_pt2_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mrcepa_pt2_diexcorg
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mrcepa_pt2_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mrcepa_pt2_monoexc
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mrcepa_pt2_slave
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mrcepa_pt2_slave_inproc
|
||||||
|
Computes a buffer using threads
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mrcepa_pt2_slave_tcp
|
||||||
|
Computes a buffer over the network
|
||||||
|
|
||||||
|
|
||||||
|
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L94>`_
|
||||||
Dressed H with Delta_ij
|
Dressed H with Delta_ij
|
||||||
|
|
||||||
|
|
||||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L367>`_
|
`h_s2_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L997>`_
|
||||||
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
H_jj : array of <j|H|j>
|
||||||
|
.br
|
||||||
|
S2_jj : array of <j|S^2|j>
|
||||||
|
|
||||||
|
|
||||||
|
`h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L409>`_
|
||||||
Computes v_0 = H|u_0>
|
Computes v_0 = H|u_0>
|
||||||
.br
|
.br
|
||||||
n : number of determinants
|
n : number of determinants
|
||||||
@ -392,7 +526,15 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
Hermite polynomial
|
Hermite polynomial
|
||||||
|
|
||||||
|
|
||||||
`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L53>`_
|
`hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1181>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`hh_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1182>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L66>`_
|
||||||
< ref | H | Non-ref > matrix
|
< ref | H | Non-ref > matrix
|
||||||
|
|
||||||
|
|
||||||
@ -523,7 +665,7 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
to be in integer*8 format
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L257>`_
|
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L278>`_
|
||||||
1/i
|
1/i
|
||||||
|
|
||||||
|
|
||||||
@ -541,6 +683,10 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
iradix should be -1 in input.
|
iradix should be -1 in input.
|
||||||
|
|
||||||
|
|
||||||
|
`is_generable <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L284>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L52>`_
|
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L52>`_
|
||||||
array A has already been sorted, and iorder has contains the new order of
|
array A has already been sorted, and iorder has contains the new order of
|
||||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||||
@ -559,15 +705,19 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
|
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L8>`_
|
||||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||||
|
|
||||||
|
|
||||||
`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L2>`_
|
`lambda_mrcc_kept <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L10>`_
|
||||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||||
|
|
||||||
|
|
||||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L362>`_
|
`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L9>`_
|
||||||
|
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||||
|
|
||||||
|
|
||||||
|
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L399>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -578,7 +728,7 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L425>`_
|
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L462>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -589,7 +739,7 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L295>`_
|
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L332>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -600,7 +750,7 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L491>`_
|
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L528>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -611,19 +761,27 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L93>`_
|
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L91>`_
|
||||||
n!
|
n!
|
||||||
|
|
||||||
|
|
||||||
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L406>`_
|
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L395>`_
|
||||||
Transform to lower case
|
Transform to lower case
|
||||||
|
|
||||||
|
|
||||||
|
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L70>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
|
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L7>`_
|
`mrmode <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L3>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -632,12 +790,24 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
D(t) =! D(t) +( B(t)*C(t))
|
D(t) =! D(t) +( B(t)*C(t))
|
||||||
|
|
||||||
|
|
||||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L358>`_
|
`n_ex_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L575>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`n_hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L573>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`n_pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L574>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L348>`_
|
||||||
Normalizes vector u
|
Normalizes vector u
|
||||||
u is expected to be aligned in memory.
|
u is expected to be aligned in memory.
|
||||||
|
|
||||||
|
|
||||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L283>`_
|
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L304>`_
|
||||||
Number of current OpenMP threads
|
Number of current OpenMP threads
|
||||||
|
|
||||||
|
|
||||||
@ -659,7 +829,7 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
|
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L162>`_
|
||||||
Compute C_new=C_old.S^-1/2 orthogonalization.
|
Compute C_new=C_old.S^-1/2 orthogonalization.
|
||||||
.br
|
.br
|
||||||
overlap : overlap matrix
|
overlap : overlap matrix
|
||||||
@ -677,6 +847,19 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
|
||||||
|
Orthogonalization using Q.R factorization
|
||||||
|
.br
|
||||||
|
A : matrix to orthogonalize
|
||||||
|
.br
|
||||||
|
LDA : leftmost dimension of A
|
||||||
|
.br
|
||||||
|
n : Number of rows of A
|
||||||
|
.br
|
||||||
|
m : Number of columns of A
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
|
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
@ -707,6 +890,10 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1183>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
|
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
|
||||||
Current status for displaying progress bars. Global variable.
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
@ -727,6 +914,14 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
Current status for displaying progress bars. Global variable.
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
|
`psi_non_ref_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L609>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`psi_non_ref_sorted_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L610>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
|
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
|
||||||
Locks on ref determinants to fill delta_ij
|
Locks on ref determinants to fill delta_ij
|
||||||
|
|
||||||
@ -735,6 +930,10 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
Recenter two polynomials
|
Recenter two polynomials
|
||||||
|
|
||||||
|
|
||||||
|
`rho_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L618>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_
|
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_
|
||||||
.. math::
|
.. math::
|
||||||
.br
|
.br
|
||||||
@ -762,10 +961,6 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_
|
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_
|
||||||
Display a progress bar with documentation of what is happening
|
Display a progress bar with documentation of what is happening
|
||||||
|
|
||||||
@ -774,7 +969,15 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L59>`_
|
`searchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L337>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`searchexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L388>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L2>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -790,7 +993,7 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
to be in integer*8 format
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L548>`_
|
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L585>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -800,6 +1003,14 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`sort_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L417>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`sort_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L453>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
|
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
|
||||||
Starts the progress bar
|
Starts the progress bar
|
||||||
|
|
||||||
@ -817,18 +1028,37 @@ h_apply_mrcc_pt2_monoexc
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L326>`_
|
`tamise_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L495>`_
|
||||||
|
Uncodumented : TODO
|
||||||
|
|
||||||
|
|
||||||
|
`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L2>`_
|
||||||
|
Transpose input matrix A into output matrix B
|
||||||
|
|
||||||
|
|
||||||
|
`u_0_h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_
|
||||||
|
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L334>`_
|
||||||
Compute <u|u>
|
Compute <u|u>
|
||||||
|
|
||||||
|
|
||||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L299>`_
|
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L320>`_
|
||||||
Compute <u|v>
|
Compute <u|v>
|
||||||
|
|
||||||
|
|
||||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L268>`_
|
`unsortedsearchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L368>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L289>`_
|
||||||
The equivalent of cpu_time, but for the wall time.
|
The equivalent of cpu_time, but for the wall time.
|
||||||
|
|
||||||
|
|
||||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L243>`_
|
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L264>`_
|
||||||
Write the last git commit in file iunit.
|
Write the last git commit in file iunit.
|
||||||
|
|
||||||
|
@ -33,6 +33,7 @@ END_PROVIDER
|
|||||||
if (ihpsi_current(k) == 0.d0) then
|
if (ihpsi_current(k) == 0.d0) then
|
||||||
ihpsi_current(k) = 1.d-32
|
ihpsi_current(k) = 1.d-32
|
||||||
endif
|
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_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)
|
lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
|
||||||
if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
|
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
|
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) ]
|
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
||||||
implicit none
|
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,&
|
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))
|
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)
|
deallocate (eigenvectors,eigenvalues)
|
||||||
|
|
||||||
else if (diag_algorithm == "Lapack") then
|
else if (diag_algorithm == "Lapack") then
|
||||||
@ -790,29 +741,8 @@ END_PROVIDER
|
|||||||
end do
|
end do
|
||||||
dIj_unique(1:size(X), s) = X(1:size(X))
|
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
|
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 s=1,N_states
|
||||||
|
|
||||||
do a_coll=1,n_exc_active
|
do a_coll=1,n_exc_active
|
||||||
@ -821,7 +751,6 @@ END_PROVIDER
|
|||||||
i = active_excitation_to_determinants_idx(j,a_coll)
|
i = active_excitation_to_determinants_idx(j,a_coll)
|
||||||
if (i==0) exit
|
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) * 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
|
enddo
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
! DO NOT MODIFY BY HAND
|
! DO NOT MODIFY BY HAND
|
||||||
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
! 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 ]
|
BEGIN_PROVIDER [ logical, do_third_order_1h1p ]
|
||||||
|
@ -88,6 +88,7 @@ Needed Modules
|
|||||||
|
|
||||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
|
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
|
||||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
||||||
|
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
@ -107,13 +108,13 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
perturb_buffer_by_mono_delta_rho_one_point
|
perturb_buffer_by_mono_dipole_moment_z
|
||||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
perturb_buffer_by_mono_dipole_moment_z
|
perturb_buffer_by_mono_dummy
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
@ -152,13 +153,13 @@ perturb_buffer_by_mono_moller_plesset
|
|||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
perturb_buffer_delta_rho_one_point
|
perturb_buffer_dipole_moment_z
|
||||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
perturb_buffer_dipole_moment_z
|
perturb_buffer_dummy
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
@ -197,27 +198,6 @@ perturb_buffer_moller_plesset
|
|||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
`pt2_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/delta_rho_perturbation.irp.f#L1>`_
|
|
||||||
compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
|
|
||||||
.br
|
|
||||||
for the various n_st states, at various level of theory.
|
|
||||||
.br
|
|
||||||
c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
|
|
||||||
.br
|
|
||||||
e_2_pert(i) = c_pert(i) * <det_pert|O|psi(i)>
|
|
||||||
.br
|
|
||||||
H_pert_diag(i) = c_pert(i)^2 * <det_pert|O|det_pert>
|
|
||||||
.br
|
|
||||||
To get the contribution of the first order :
|
|
||||||
.br
|
|
||||||
<O_1> = sum(over i) e_2_pert(i)
|
|
||||||
.br
|
|
||||||
To get the contribution of the diagonal elements of the second order :
|
|
||||||
.br
|
|
||||||
[ <O_0> + <O_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
|
|
||||||
.br
|
|
||||||
|
|
||||||
|
|
||||||
`pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/dipole_moment.irp.f#L1>`_
|
`pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/dipole_moment.irp.f#L1>`_
|
||||||
compute the perturbatibe contribution to the dipole moment of one determinant
|
compute the perturbatibe contribution to the dipole moment of one determinant
|
||||||
.br
|
.br
|
||||||
@ -239,7 +219,11 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L3>`_
|
`pt2_dummy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L420>`_
|
||||||
|
Dummy perturbation to add all connected determinants.
|
||||||
|
|
||||||
|
|
||||||
|
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L3>`_
|
||||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
@ -250,7 +234,7 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L60>`_
|
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L60>`_
|
||||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states.
|
for the various N_st states.
|
||||||
@ -261,7 +245,7 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L364>`_
|
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L364>`_
|
||||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states, but with the CISD_SC2 energies and coefficients
|
for the various N_st states, but with the CISD_SC2 energies and coefficients
|
||||||
@ -272,7 +256,7 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L285>`_
|
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L285>`_
|
||||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states,
|
for the various N_st states,
|
||||||
@ -296,7 +280,7 @@ perturb_buffer_moller_plesset
|
|||||||
H_pert_diag = <HF|H|det_pert> c_pert
|
H_pert_diag = <HF|H|det_pert> c_pert
|
||||||
|
|
||||||
|
|
||||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L190>`_
|
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L190>`_
|
||||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various N_st states,
|
for the various N_st states,
|
||||||
@ -331,12 +315,12 @@ perturb_buffer_moller_plesset
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L28>`_
|
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L25>`_
|
||||||
The selection process stops when the largest PT2 (for all the state) is lower
|
The selection process stops when the largest PT2 (for all the state) is lower
|
||||||
than pt2_max in absolute value
|
than pt2_max in absolute value
|
||||||
|
|
||||||
|
|
||||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L121>`_
|
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L121>`_
|
||||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||||
.br
|
.br
|
||||||
for the various n_st states.
|
for the various n_st states.
|
||||||
@ -368,7 +352,7 @@ perturb_buffer_moller_plesset
|
|||||||
Threshold to select determinants. Set by selection routines.
|
Threshold to select determinants. Set by selection routines.
|
||||||
|
|
||||||
|
|
||||||
`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L51>`_
|
`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L45>`_
|
||||||
The selection process stops when the energy ratio variational/(variational+PT2)
|
The selection process stops when the energy ratio variational/(variational+PT2)
|
||||||
is equal to var_pt2_ratio
|
is equal to var_pt2_ratio
|
||||||
|
|
||||||
|
1
plugins/Psiref_CAS/.gitignore
vendored
1
plugins/Psiref_CAS/.gitignore
vendored
@ -3,6 +3,7 @@
|
|||||||
.ninja_log
|
.ninja_log
|
||||||
AO_Basis
|
AO_Basis
|
||||||
Bitmask
|
Bitmask
|
||||||
|
Davidson
|
||||||
Determinants
|
Determinants
|
||||||
Electrons
|
Electrons
|
||||||
Ezfio_files
|
Ezfio_files
|
||||||
|
@ -58,6 +58,7 @@ Needed Modules
|
|||||||
.. image:: tree_dependency.png
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
|
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
|
||||||
|
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
|
@ -67,3 +67,36 @@ END_PROVIDER
|
|||||||
|
|
||||||
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
|
||||||
|
@ -154,11 +154,11 @@ Documentation
|
|||||||
Compute 1st dimension such that it is aligned for vectorization.
|
Compute 1st dimension such that it is aligned for vectorization.
|
||||||
|
|
||||||
|
|
||||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L283>`_
|
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L320>`_
|
||||||
Apply the rotation found by find_rotation
|
Apply the rotation found by find_rotation
|
||||||
|
|
||||||
|
|
||||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L382>`_
|
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L371>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -181,19 +181,19 @@ Documentation
|
|||||||
Binomial coefficients
|
Binomial coefficients
|
||||||
|
|
||||||
|
|
||||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L138>`_
|
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L136>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L155>`_
|
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L153>`_
|
||||||
n!!
|
n!!
|
||||||
|
|
||||||
|
|
||||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L176>`_
|
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L197>`_
|
||||||
n!!
|
n!!
|
||||||
|
|
||||||
|
|
||||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L210>`_
|
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L231>`_
|
||||||
n!!
|
n!!
|
||||||
|
|
||||||
|
|
||||||
@ -219,6 +219,10 @@ Documentation
|
|||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L41>`_
|
||||||
|
Transpose input matrix A into output matrix B
|
||||||
|
|
||||||
|
|
||||||
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L105>`_
|
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L105>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
@ -236,11 +240,11 @@ Documentation
|
|||||||
n!
|
n!
|
||||||
|
|
||||||
|
|
||||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L125>`_
|
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L123>`_
|
||||||
1/n!
|
1/n!
|
||||||
|
|
||||||
|
|
||||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L264>`_
|
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L301>`_
|
||||||
Find A.C = B
|
Find A.C = B
|
||||||
|
|
||||||
|
|
||||||
@ -270,7 +274,7 @@ Documentation
|
|||||||
Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
|
Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
|
||||||
|
|
||||||
|
|
||||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L210>`_
|
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L247>`_
|
||||||
Find C = A^-1
|
Find C = A^-1
|
||||||
|
|
||||||
|
|
||||||
@ -531,7 +535,7 @@ Documentation
|
|||||||
to be in integer*8 format
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L257>`_
|
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L278>`_
|
||||||
1/i
|
1/i
|
||||||
|
|
||||||
|
|
||||||
@ -571,7 +575,7 @@ Documentation
|
|||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L362>`_
|
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L399>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -582,7 +586,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L425>`_
|
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L462>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -593,7 +597,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L295>`_
|
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L332>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -604,7 +608,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L491>`_
|
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L528>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -615,14 +619,22 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L93>`_
|
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L91>`_
|
||||||
n!
|
n!
|
||||||
|
|
||||||
|
|
||||||
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L406>`_
|
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L395>`_
|
||||||
Transform to lower case
|
Transform to lower case
|
||||||
|
|
||||||
|
|
||||||
|
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L70>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
|
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
|
||||||
Multiply two polynomials
|
Multiply two polynomials
|
||||||
D(t) =! D(t) +( B(t)*C(t))
|
D(t) =! D(t) +( B(t)*C(t))
|
||||||
@ -635,12 +647,12 @@ Documentation
|
|||||||
idx_non_ref_rev gives the reverse.
|
idx_non_ref_rev gives the reverse.
|
||||||
|
|
||||||
|
|
||||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L358>`_
|
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L348>`_
|
||||||
Normalizes vector u
|
Normalizes vector u
|
||||||
u is expected to be aligned in memory.
|
u is expected to be aligned in memory.
|
||||||
|
|
||||||
|
|
||||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L283>`_
|
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L304>`_
|
||||||
Number of current OpenMP threads
|
Number of current OpenMP threads
|
||||||
|
|
||||||
|
|
||||||
@ -662,7 +674,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
|
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L162>`_
|
||||||
Compute C_new=C_old.S^-1/2 orthogonalization.
|
Compute C_new=C_old.S^-1/2 orthogonalization.
|
||||||
.br
|
.br
|
||||||
overlap : overlap matrix
|
overlap : overlap matrix
|
||||||
@ -680,6 +692,19 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
|
||||||
|
Orthogonalization using Q.R factorization
|
||||||
|
.br
|
||||||
|
A : matrix to orthogonalize
|
||||||
|
.br
|
||||||
|
LDA : leftmost dimension of A
|
||||||
|
.br
|
||||||
|
n : Number of rows of A
|
||||||
|
.br
|
||||||
|
m : Number of columns of A
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_
|
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
@ -860,7 +885,7 @@ Documentation
|
|||||||
to be in integer*8 format
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L548>`_
|
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L585>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -887,18 +912,22 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L326>`_
|
`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L2>`_
|
||||||
|
Transpose input matrix A into output matrix B
|
||||||
|
|
||||||
|
|
||||||
|
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L334>`_
|
||||||
Compute <u|u>
|
Compute <u|u>
|
||||||
|
|
||||||
|
|
||||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L299>`_
|
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L320>`_
|
||||||
Compute <u|v>
|
Compute <u|v>
|
||||||
|
|
||||||
|
|
||||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L268>`_
|
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L289>`_
|
||||||
The equivalent of cpu_time, but for the wall time.
|
The equivalent of cpu_time, but for the wall time.
|
||||||
|
|
||||||
|
|
||||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L243>`_
|
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L264>`_
|
||||||
Write the last git commit in file iunit.
|
Write the last git commit in file iunit.
|
||||||
|
|
||||||
|
@ -1,5 +1,44 @@
|
|||||||
use bitmasks
|
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 [ 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 [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
|
||||||
&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
|
&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.
|
! idx_ref gives the indice of the ref determinant in psi_det.
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i, k, l
|
integer :: i, k, l
|
||||||
logical :: good
|
double precision, parameter :: threshold=0.01d0
|
||||||
double precision, parameter :: threshold=0.05d0
|
|
||||||
double precision :: t(N_states)
|
call find_reference(threshold, N_det_ref, idx_ref)
|
||||||
N_det_ref = 0
|
|
||||||
do l=1,N_states
|
do l=1,N_states
|
||||||
t(l) = threshold * abs_psi_coef_max(l)
|
do i=1,N_det_ref
|
||||||
|
psi_ref_coef(i,l) = psi_coef(idx_ref(i), l)
|
||||||
enddo
|
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
|
enddo
|
||||||
if (good) then
|
do i=1,N_det_ref
|
||||||
N_det_ref = N_det_ref+1
|
psi_ref(:,:,i) = psi_det(:,:,idx_ref(i))
|
||||||
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
|
enddo
|
||||||
call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
|
call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
|
||||||
|
|
||||||
|
@ -5,6 +5,8 @@ program e_curve
|
|||||||
double precision :: norm, E, hij, num, ci, cj
|
double precision :: norm, E, hij, num, ci, cj
|
||||||
integer, allocatable :: iorder(:)
|
integer, allocatable :: iorder(:)
|
||||||
double precision , allocatable :: norm_sort(:)
|
double precision , allocatable :: norm_sort(:)
|
||||||
|
PROVIDE mo_bielec_integrals_in_map
|
||||||
|
|
||||||
nab = n_det_alpha_unique+n_det_beta_unique
|
nab = n_det_alpha_unique+n_det_beta_unique
|
||||||
allocate ( norm_sort(0:nab), iorder(0:nab) )
|
allocate ( norm_sort(0:nab), iorder(0:nab) )
|
||||||
|
|
||||||
|
@ -161,15 +161,19 @@ Documentation
|
|||||||
n_double_selectors = number of double excitations in the selectors determinants
|
n_double_selectors = number of double excitations in the selectors determinants
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L30>`_
|
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L32>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L31>`_
|
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L33>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
|
|
||||||
|
|
||||||
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L51>`_
|
`psi_selectors_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L53>`_
|
||||||
|
Transposed psi_selectors
|
||||||
|
|
||||||
|
|
||||||
|
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L67>`_
|
||||||
Diagonal elements of the H matrix for each selectors
|
Diagonal elements of the H matrix for each selectors
|
||||||
|
|
||||||
|
|
||||||
@ -177,7 +181,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L43>`_
|
`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L51>`_
|
||||||
Get the wave function from the qp_run scheduler
|
Get the wave function from the qp_run scheduler
|
||||||
|
|
||||||
|
|
||||||
|
0
plugins/Selectors_no_sorted/tree_dependency.png
Normal file
0
plugins/Selectors_no_sorted/tree_dependency.png
Normal file
1
plugins/analyze_wf/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/analyze_wf/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
Determinants
|
12
plugins/analyze_wf/README.rst
Normal file
12
plugins/analyze_wf/README.rst
Normal 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
70
plugins/analyze_wf/analyze_wf.irp.f
Normal 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
23
plugins/analyze_wf/occupation.irp.f
Normal file
@ -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
33
plugins/mrcc_selected/EZFIO.cfg
Normal 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
1
plugins/mrcc_selected/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
Perturbation Selectors_full Generators_full Psiref_threshold MRCC_Utils ZMQ
|
12
plugins/mrcc_selected/README.rst
Normal file
12
plugins/mrcc_selected/README.rst
Normal 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.
|
@ -534,63 +534,9 @@ END_PROVIDER
|
|||||||
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
|
|
||||||
! !!$OMP END PARALLEL DO
|
|
||||||
! npre=0
|
|
||||||
! do i=1,N_det_ref
|
|
||||||
! npre += npres(i)
|
|
||||||
! end do
|
|
||||||
! !stop
|
|
||||||
! do i=1,N_det_ref
|
|
||||||
! do j=1,i
|
|
||||||
! delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
! end do
|
|
||||||
!
|
|
||||||
! call wall_time(wall)
|
|
||||||
! print *, "dcas", wall
|
|
||||||
! ! stop
|
|
||||||
! END_PROVIDER
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, delta_ref, (N_det_ref, N_det_ref, N_states) ]
|
||||||
BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
&BEGIN_PROVIDER [ double precision, delta_ref_s2, (N_det_ref, N_det_ref, N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
@ -600,22 +546,22 @@ END_PROVIDER
|
|||||||
|
|
||||||
provide lambda_mrcc dIj
|
provide lambda_mrcc dIj
|
||||||
do i_state = 1, N_states
|
do i_state = 1, N_states
|
||||||
!$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)
|
!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_ref,delta_ref_s2,N_det_ref,dij)
|
||||||
do i=1,N_det_ref
|
do i=1,N_det_ref
|
||||||
do j=1,i
|
do j=1,i
|
||||||
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
|
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
|
||||||
delta_cas(i,j,i_state) = 0d0
|
delta_ref(i,j,i_state) = 0d0
|
||||||
delta_cas_s2(i,j,i_state) = 0d0
|
delta_ref_s2(i,j,i_state) = 0d0
|
||||||
do k=1,N_det_non_ref
|
do k=1,N_det_non_ref
|
||||||
|
|
||||||
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
|
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
|
||||||
call get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk)
|
call get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk)
|
||||||
|
|
||||||
delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
|
delta_ref(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
|
||||||
delta_cas_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
|
delta_ref_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
|
||||||
end do
|
end do
|
||||||
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
delta_ref(j,i,i_state) = delta_ref(i,j,i_state)
|
||||||
delta_cas_s2(j,i,i_state) = delta_cas_s2(i,j,i_state)
|
delta_ref_s2(j,i,i_state) = delta_ref_s2(i,j,i_state)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
!$OMP END PARALLEL 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) &
|
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2) &
|
||||||
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) &
|
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) &
|
||||||
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
||||||
!$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)
|
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
|
||||||
do blok=1,cepa0_shortcut(0)
|
do blok=1,cepa0_shortcut(0)
|
||||||
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
||||||
@ -781,8 +727,8 @@ end function
|
|||||||
notf = notf+1
|
notf = notf+1
|
||||||
|
|
||||||
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
! 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 = delta_ref(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_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
|
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)
|
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
|
integer :: II, blok
|
||||||
|
|
||||||
provide delta_cas lambda_mrcc
|
provide delta_ref lambda_mrcc
|
||||||
allocate(idx_sorted_bit(N_det))
|
allocate(idx_sorted_bit(N_det))
|
||||||
idx_sorted_bit(:) = -1
|
idx_sorted_bit(:) = -1
|
||||||
do i=1,N_det_non_ref
|
do i=1,N_det_non_ref
|
||||||
|
@ -8,7 +8,6 @@ program mrsc2sub
|
|||||||
|
|
||||||
read_wf = .True.
|
read_wf = .True.
|
||||||
SOFT_TOUCH read_wf
|
SOFT_TOUCH read_wf
|
||||||
call print_cas_coefs
|
|
||||||
call set_generators_bitmasks_as_holes_and_particles
|
call set_generators_bitmasks_as_holes_and_particles
|
||||||
call run(N_states,energy)
|
call run(N_states,energy)
|
||||||
if(do_pt2_end)then
|
if(do_pt2_end)then
|
||||||
|
@ -60,16 +60,17 @@ subroutine run(N_st,energy)
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
subroutine print_cas_coefs
|
subroutine print_ref_coefs
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
print *, 'CAS'
|
print *, 'Reference'
|
||||||
print *, '==='
|
print *, '========='
|
||||||
do i=1,N_det_cas
|
do i=1,N_det_ref
|
||||||
print *, (psi_cas_coef(i,j), j=1,N_states)
|
print *, (psi_ref_coef(i,j), j=1,N_states)
|
||||||
call debug_det(psi_cas(1,1,i),N_int)
|
call debug_det(psi_ref(1,1,i),N_int)
|
||||||
enddo
|
enddo
|
||||||
|
print *, ''
|
||||||
call write_double(6,ci_energy(1),"Initial CI energy")
|
call write_double(6,ci_energy(1),"Initial CI energy")
|
||||||
|
|
||||||
end
|
end
|
||||||
@ -202,7 +203,7 @@ subroutine run_pt2(N_st,energy)
|
|||||||
|
|
||||||
print*,'Last iteration only to compute the PT2'
|
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
|
N_det_selectors = N_det_non_ref
|
||||||
|
|
||||||
do i=1,N_det_generators
|
do i=1,N_det_generators
|
||||||
|
@ -6,7 +6,203 @@ Needed Modules
|
|||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||||
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
|
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
||||||
|
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
|
||||||
|
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
|
||||||
|
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
|
||||||
|
|
||||||
Documentation
|
Documentation
|
||||||
=============
|
=============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L371>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L375>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L367>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L377>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L539>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L317>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L6>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L468>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L316>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L5>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L467>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L641>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L640>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L749>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L748>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L372>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L369>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L368>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L370>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L875>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L931>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L603>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_ <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L863>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`hp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L360>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L571>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L44>`_
|
||||||
|
lambda type
|
||||||
|
|
||||||
|
|
||||||
|
`linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L374>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L55>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`mrcepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`mrsc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrsc2.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L375>`_
|
||||||
|
Collects results from the AO integral calculation
|
||||||
|
|
||||||
|
|
||||||
|
`mrsc2_dressing_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L20>`_
|
||||||
|
Task for parallel MR-SC2
|
||||||
|
|
||||||
|
|
||||||
|
`mrsc2_dressing_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L11>`_
|
||||||
|
Task for parallel MR-SC2
|
||||||
|
|
||||||
|
|
||||||
|
`mrsc2_dressing_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L1>`_
|
||||||
|
Task for parallel MR-SC2
|
||||||
|
|
||||||
|
|
||||||
|
`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L25>`_
|
||||||
|
Maximum number of dressed CI iterations
|
||||||
|
|
||||||
|
|
||||||
|
`nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L373>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L62>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L308>`_
|
||||||
|
Push integrals in the push socket
|
||||||
|
|
||||||
|
|
||||||
|
`push_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L211>`_
|
||||||
|
Push integrals in the push socket
|
||||||
|
|
||||||
|
|
||||||
|
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L3>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L191>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L79>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L376>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L851>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_
|
||||||
|
Threshold on the convergence of the dressed CI energy
|
||||||
|
|
||||||
|
0
plugins/mrcepa0/tree_dependency.png
Normal file
0
plugins/mrcepa0/tree_dependency.png
Normal file
1
plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
|
|||||||
|
Psiref_CAS Determinants Davidson
|
12
plugins/mrsc2_no_amp/README.rst
Normal file
12
plugins/mrsc2_no_amp/README.rst
Normal 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
78
plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f
Normal file
@ -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
9
plugins/mrsc2_no_amp/sc2_no_amp.irp.f
Normal 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
|
@ -364,10 +364,6 @@ for line_raw in det_without_header.split("\n"):
|
|||||||
try:
|
try:
|
||||||
float(line)
|
float(line)
|
||||||
except ValueError:
|
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_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])
|
line= "".join([d_rep[x] if x in d_rep else x for x in line_raw])
|
||||||
|
|
||||||
|
@ -12,12 +12,10 @@ Option:
|
|||||||
|
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
|
||||||
import sys
|
import sys
|
||||||
import os
|
import os
|
||||||
from functools import reduce
|
from functools import reduce
|
||||||
|
|
||||||
|
|
||||||
# ~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~ #
|
||||||
# Add to the path #
|
# Add to the path #
|
||||||
# ~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~ #
|
||||||
@ -39,7 +37,6 @@ else:
|
|||||||
|
|
||||||
from ezfio import ezfio
|
from ezfio import ezfio
|
||||||
|
|
||||||
|
|
||||||
try:
|
try:
|
||||||
from resultsFile import *
|
from resultsFile import *
|
||||||
except:
|
except:
|
||||||
@ -273,7 +270,130 @@ def write_ezfio(res, filename):
|
|||||||
# \_| |___/\___|\__,_|\__,_|\___/
|
# \_| |___/\___|\__,_|\__,_|\___/
|
||||||
#
|
#
|
||||||
|
|
||||||
|
# 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)
|
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):
|
def get_full_path(file_path):
|
||||||
@ -282,6 +402,7 @@ def get_full_path(file_path):
|
|||||||
file_path = os.path.abspath(file_path)
|
file_path = os.path.abspath(file_path)
|
||||||
return file_path
|
return file_path
|
||||||
|
|
||||||
|
|
||||||
if __name__ == '__main__':
|
if __name__ == '__main__':
|
||||||
arguments = docopt(__doc__)
|
arguments = docopt(__doc__)
|
||||||
|
|
||||||
|
@ -133,7 +133,7 @@ Documentation
|
|||||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||||
|
|
||||||
|
|
||||||
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L66>`_
|
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L75>`_
|
||||||
Overlap between absolute value of atomic basis functions:
|
Overlap between absolute value of atomic basis functions:
|
||||||
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
||||||
|
|
||||||
|
322
src/Davidson/README.rst
Normal file
322
src/Davidson/README.rst
Normal file
@ -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
src/Davidson/find_reference.irp.f
Normal file
41
src/Davidson/find_reference.irp.f
Normal file
@ -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
src/Davidson/tree_dependency.png
Normal file
0
src/Davidson/tree_dependency.png
Normal file
@ -37,15 +37,15 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
! n : number of determinants
|
! n : number of determinants
|
||||||
!
|
!
|
||||||
! H_jj : array of <j|H|j>
|
! H_jj : array of <j|H|j>
|
||||||
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
integer, intent(in) :: N_st,n,Nint, sze_8
|
integer, intent(in) :: N_st,n,Nint, sze_8
|
||||||
double precision, intent(out) :: v_0(sze_8,N_st)
|
double precision, intent(out) :: v_0(sze_8,N_st)
|
||||||
double precision, intent(in) :: u_0(sze_8,N_st)
|
double precision, intent(in) :: u_0(sze_8,N_st)
|
||||||
double precision, intent(in) :: H_jj(n)
|
double precision, intent(in) :: H_jj(n)
|
||||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||||
double precision :: hij
|
double precision :: hij,s2
|
||||||
double precision, allocatable :: vt(:,:)
|
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
|
||||||
double precision, allocatable :: ut(:,:)
|
|
||||||
integer :: i,j,k,l, jj,ii
|
integer :: i,j,k,l, jj,ii
|
||||||
integer :: i0, j0
|
integer :: i0, j0
|
||||||
|
|
||||||
@ -57,7 +57,10 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
integer :: N_st_8
|
integer :: N_st_8
|
||||||
|
|
||||||
integer, external :: align_double
|
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 : $IRP_ALIGN :: vt, ut, st
|
||||||
|
|
||||||
N_st_8 = align_double(N_st)
|
N_st_8 = align_double(N_st)
|
||||||
|
|
||||||
@ -71,24 +74,62 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
|
|
||||||
v_0 = 0.d0
|
v_0 = 0.d0
|
||||||
|
|
||||||
do i=1,n
|
|
||||||
do istate=1,N_st
|
|
||||||
ut(istate,i) = u_0(i,istate)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||||
!$OMP SHARED(n,H_jj,keys_tmp,ut,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
||||||
allocate(vt(N_st_8,n))
|
allocate(vt(N_st_8,n),st(N_st_8,n))
|
||||||
Vt = 0.d0
|
Vt = 0.d0
|
||||||
|
St = 0.d0
|
||||||
|
|
||||||
|
!$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)
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
do sh=1,shortcut(0,1)
|
do sh=1,shortcut(0,1)
|
||||||
do sh2=sh,shortcut(0,1)
|
do sh2=1,shortcut(0,1)
|
||||||
|
if (sh==sh2) cycle
|
||||||
|
|
||||||
exa = 0
|
exa = 0
|
||||||
do ni=1,Nint
|
do ni=1,Nint
|
||||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||||
@ -99,75 +140,123 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
|
|
||||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||||
org_i = sort_idx(i,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
|
do ni=1,Nint
|
||||||
sorted_i(ni) = sorted(ni,i,1)
|
sorted_i(ni) = sorted(ni,i,1)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
do j=shortcut(sh2,1),endi
|
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
|
||||||
org_j = sort_idx(j,1)
|
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||||
ext = exa
|
if (ext > 4) cycle
|
||||||
do ni=1,Nint
|
do ni=2,Nint
|
||||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||||
|
if (ext > 4) exit
|
||||||
end do
|
end do
|
||||||
if(ext <= 4) then
|
if(ext <= 4) then
|
||||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
org_j = sort_idx(j,1)
|
||||||
do istate=1,N_st
|
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
if (hij /= 0.d0) then
|
||||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
do istate=1,n_st
|
||||||
|
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||||
enddo
|
enddo
|
||||||
endif
|
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
|
enddo
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
endif
|
||||||
enddo
|
enddo
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO NOWAIT
|
|
||||||
|
|
||||||
!$OMP DO SCHEDULE(dynamic)
|
enddo
|
||||||
do sh=1,shortcut(0,2)
|
enddo
|
||||||
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
|
||||||
org_i = sort_idx(i,2)
|
exa = 0
|
||||||
do j=shortcut(sh,2),i-1
|
|
||||||
org_j = sort_idx(j,2)
|
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||||
ext = 0
|
org_i = sort_idx(i,1)
|
||||||
do ni=1,Nint
|
do ni=1,Nint
|
||||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
sorted_i(ni) = sorted(ni,i,1)
|
||||||
enddo
|
enddo
|
||||||
if(ext == 4) then
|
|
||||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
do j=shortcut(sh,1),i-1
|
||||||
do istate=1,N_st
|
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
if (ext > 4) cycle
|
||||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
do ni=2,Nint
|
||||||
|
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||||
|
if (ext > 4) exit
|
||||||
end do
|
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
|
endif
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO NOWAIT
|
!$OMP END DO
|
||||||
|
|
||||||
!$OMP CRITICAL
|
!$OMP CRITICAL (u0Hu0)
|
||||||
do istate=1,N_st
|
do istate=1,N_st
|
||||||
do i=n,1,-1
|
do i=1,n
|
||||||
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
|
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END CRITICAL
|
!$OMP END CRITICAL (u0Hu0)
|
||||||
|
|
||||||
deallocate(vt)
|
deallocate(vt,st)
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
do istate=1,N_st
|
do istate=1,N_st
|
||||||
do i=1,n
|
do i=1,n
|
||||||
v_0(i,istate) += H_jj(i) * u_0(i,istate)
|
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
|
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -328,30 +417,33 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
v_0 = 0.d0
|
v_0 = 0.d0
|
||||||
s_0 = 0.d0
|
s_0 = 0.d0
|
||||||
|
|
||||||
do i=1,n
|
|
||||||
do istate=1,N_st
|
|
||||||
ut(istate,i) = u_0(i,istate)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
|
||||||
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
|
||||||
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
|
||||||
allocate(vt(N_st_8,n),st(N_st_8,n))
|
allocate(vt(N_st_8,n),st(N_st_8,n))
|
||||||
Vt = 0.d0
|
Vt = 0.d0
|
||||||
St = 0.d0
|
St = 0.d0
|
||||||
|
|
||||||
|
!$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)
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
do sh=1,shortcut(0,2)
|
do sh=1,shortcut(0,2)
|
||||||
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||||
org_i = sort_idx(i,2)
|
org_i = sort_idx(i,2)
|
||||||
do j=shortcut(sh,2),i-1
|
do j=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||||
org_j = sort_idx(j,2)
|
org_j = sort_idx(j,2)
|
||||||
ext = 0
|
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
|
||||||
do ni=1,Nint
|
if (ext > 4) cycle
|
||||||
|
do ni=2,Nint
|
||||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||||
if (ext > 4) exit
|
if (ext > 4) exit
|
||||||
end do
|
end do
|
||||||
@ -359,19 +451,28 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||||
do istate=1,n_st
|
do istate=1,n_st
|
||||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
|
|
||||||
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
|
|
||||||
enddo
|
enddo
|
||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO NOWAIT
|
!$OMP END DO
|
||||||
do sh=1,shortcut(0,1)
|
|
||||||
|
!$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)
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
do sh2=sh,shortcut(0,1)
|
do sh=1,shortcut(0,1)
|
||||||
|
do sh2=1,shortcut(0,1)
|
||||||
|
if (sh==sh2) cycle
|
||||||
|
|
||||||
exa = 0
|
exa = 0
|
||||||
do ni=1,Nint
|
do ni=1,Nint
|
||||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
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
|
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||||
org_i = sort_idx(i,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
|
do ni=1,Nint
|
||||||
sorted_i(ni) = sorted(ni,i,1)
|
sorted_i(ni) = sorted(ni,i,1)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
do j=shortcut(sh2,1),endi
|
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
|
||||||
ext = exa
|
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||||
do ni=1,Nint
|
if (ext > 4) cycle
|
||||||
|
do ni=2,Nint
|
||||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||||
if (ext > 4) exit
|
if (ext > 4) exit
|
||||||
end do
|
end do
|
||||||
@ -402,16 +499,78 @@ 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 i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||||
if (hij /= 0.d0) then
|
if (hij /= 0.d0) then
|
||||||
do istate=1,n_st
|
do istate=1,n_st
|
||||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
|
||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
if (ext /= 2) then
|
if (ext /= 2) then
|
||||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||||
if (s2 /= 0.d0) then
|
if (s2 /= 0.d0) then
|
||||||
do istate=1,n_st
|
do istate=1,n_st
|
||||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
|
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||||
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
|
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
|
enddo
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
@ -419,8 +578,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO NOWAIT
|
!$OMP END DO
|
||||||
enddo
|
|
||||||
|
|
||||||
!$OMP CRITICAL (u0Hu0)
|
!$OMP CRITICAL (u0Hu0)
|
||||||
do istate=1,N_st
|
do istate=1,N_st
|
||||||
|
@ -19,6 +19,15 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
|
|||||||
fock_diag_tmp = 0.d0
|
fock_diag_tmp = 0.d0
|
||||||
E0 = 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
|
! Occupied MOs
|
||||||
do ii=1,elec_alpha_num
|
do ii=1,elec_alpha_num
|
||||||
i = occ(ii,1)
|
i = occ(ii,1)
|
||||||
|
@ -15,23 +15,31 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1458>`_
|
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1421>`_
|
||||||
Needed for diag_H_mat_elem
|
Needed for diag_H_mat_elem
|
||||||
|
|
||||||
|
|
||||||
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L392>`_
|
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L431>`_
|
||||||
Max and min values of the coefficients
|
Max and min values of the coefficients
|
||||||
|
|
||||||
|
|
||||||
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L393>`_
|
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L432>`_
|
||||||
Max and min values of the coefficients
|
Max and min values of the coefficients
|
||||||
|
|
||||||
|
|
||||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1504>`_
|
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1467>`_
|
||||||
Needed for diag_H_mat_elem
|
Needed for diag_H_mat_elem
|
||||||
|
|
||||||
|
|
||||||
`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1713>`_
|
`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L747>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`apply_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L877>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`apply_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L827>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -39,16 +47,24 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`apply_particle <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L855>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`apply_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L798>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
|
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
|
||||||
Energy of the reference bitmask used in Slater rules
|
Energy of the reference bitmask used in Slater rules
|
||||||
|
|
||||||
|
|
||||||
`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
|
`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L422>`_
|
||||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||||
For alpha/beta determinants
|
For alpha/beta determinants
|
||||||
|
|
||||||
|
|
||||||
`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L394>`_
|
`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L460>`_
|
||||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||||
For alpha/beta determinants
|
For alpha/beta determinants
|
||||||
|
|
||||||
@ -58,72 +74,15 @@ Documentation
|
|||||||
determinant. F_00 is <i|H|i> = E0.
|
determinant. F_00 is <i|H|i> = E0.
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L2>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L38>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L3>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L36>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L1>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L18>`_
|
|
||||||
N_states lowest eigenvalues of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L28>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L1>`_
|
|
||||||
N_states_diag lowest eigenvalues of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
|
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
|
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L245>`_
|
||||||
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L226>`_
|
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L324>`_
|
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L345>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -136,11 +95,11 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L844>`_
|
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L807>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L899>`_
|
`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L862>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -149,62 +108,6 @@ Documentation
|
|||||||
of alpha and beta determinants
|
of alpha and beta determinants
|
||||||
|
|
||||||
|
|
||||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L626>`_
|
|
||||||
True if the Davidson algorithm is converged
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L618>`_
|
|
||||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L18>`_
|
|
||||||
Davidson diagonalization.
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
iunit : Unit number for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L288>`_
|
|
||||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
|
||||||
.br
|
|
||||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
iunit : Unit for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L1>`_
|
|
||||||
Max number of Davidson iterations
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L9>`_
|
|
||||||
Max number of Davidson sizes
|
|
||||||
|
|
||||||
|
|
||||||
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
|
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
|
||||||
Decodes the exc arrays returned by get_excitation.
|
Decodes the exc arrays returned by get_excitation.
|
||||||
h1,h2 : Holes
|
h1,h2 : Holes
|
||||||
@ -213,6 +116,14 @@ Documentation
|
|||||||
degree : Degree of excitation
|
degree : Degree of excitation
|
||||||
|
|
||||||
|
|
||||||
|
`decode_exc_int2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
|
||||||
|
Decodes the exc arrays returned by get_excitation.
|
||||||
|
h1,h2 : Holes
|
||||||
|
p1,p2 : Particles
|
||||||
|
s1,s2 : Spins (1:alpha, 2:beta)
|
||||||
|
degree : Degree of excitation
|
||||||
|
|
||||||
|
|
||||||
`det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_
|
`det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_
|
||||||
Norm of the alpha and beta spin determinants in the wave function:
|
Norm of the alpha and beta spin determinants in the wave function:
|
||||||
.br
|
.br
|
||||||
@ -225,15 +136,11 @@ Documentation
|
|||||||
||Da||_i \sum_j C_{ij}**2
|
||Da||_i \sum_j C_{ij}**2
|
||||||
|
|
||||||
|
|
||||||
`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L139>`_
|
`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
|
||||||
det_coef
|
det_coef
|
||||||
|
|
||||||
|
|
||||||
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
|
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L235>`_
|
|
||||||
det_occ
|
det_occ
|
||||||
|
|
||||||
|
|
||||||
@ -245,44 +152,29 @@ Documentation
|
|||||||
Transform a determinant to an occupation pattern
|
Transform a determinant to an occupation pattern
|
||||||
|
|
||||||
|
|
||||||
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L1>`_
|
`detcmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L723>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`deteq <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L706>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
|
||||||
Diagonalization algorithm (Davidson or Lapack)
|
Diagonalization algorithm (Davidson or Lapack)
|
||||||
|
|
||||||
|
|
||||||
`diag_h_elements_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L29>`_
|
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1359>`_
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1396>`_
|
|
||||||
Computes <i|H|i>
|
Computes <i|H|i>
|
||||||
|
|
||||||
|
|
||||||
`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1327>`_
|
`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1290>`_
|
||||||
Computes <i|H|i> when i is at most a double excitation from
|
Computes <i|H|i> when i is at most a double excitation from
|
||||||
a reference.
|
a reference.
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L258>`_
|
`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L302>`_
|
||||||
Replace the coefficients of the CI states by the coefficients of the
|
You enter with nstates vectors in u_0 that may be coupled by S^2
|
||||||
eigenstates of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L73>`_
|
|
||||||
Replace the coefficients of the CI states by the coefficients of the
|
|
||||||
eigenstates of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L48>`_
|
|
||||||
Replace the coefficients of the CI states_diag by the coefficients of the
|
|
||||||
eigenstates of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
|
|
||||||
Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values.
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L268>`_
|
|
||||||
You enter with nstates vectors in psi_coefs_inout that may be coupled by S^2
|
|
||||||
The subroutine diagonalize the S^2 operator in the basis of these states.
|
The subroutine diagonalize the S^2 operator in the basis of these states.
|
||||||
The vectors that you obtain in output are no more coupled by S^2,
|
The vectors that you obtain in output are no more coupled by S^2,
|
||||||
which does not necessary mean that they are eigenfunction of S^2.
|
which does not necessary mean that they are eigenfunction of S^2.
|
||||||
@ -349,7 +241,7 @@ Documentation
|
|||||||
idx(0) is the number of determinants that interact with key1
|
idx(0) is the number of determinants that interact with key1
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L231>`_
|
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L232>`_
|
||||||
returns the array idx which contains the index of the
|
returns the array idx which contains the index of the
|
||||||
.br
|
.br
|
||||||
determinants in the array key1 that interact
|
determinants in the array key1 that interact
|
||||||
@ -359,7 +251,7 @@ Documentation
|
|||||||
idx(0) is the number of determinants that interact with key1
|
idx(0) is the number of determinants that interact with key1
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L327>`_
|
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L326>`_
|
||||||
standard filter_connected_i_H_psi but returns in addition
|
standard filter_connected_i_H_psi but returns in addition
|
||||||
.br
|
.br
|
||||||
the array of the index of the non connected determinants to key1
|
the array of the index of the non connected determinants to key1
|
||||||
@ -371,18 +263,22 @@ Documentation
|
|||||||
to repeat the excitations
|
to repeat the excitations
|
||||||
|
|
||||||
|
|
||||||
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_lowest_state.irp.f#L1>`_
|
`flip_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L354>`_
|
||||||
Select all the determinants with the lowest energy as a starting point.
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
|
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
|
||||||
Create a wave function from all possible alpha x beta determinants
|
Create a wave function from all possible alpha x beta determinants
|
||||||
|
|
||||||
|
|
||||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
|
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L208>`_
|
||||||
Returns the two excitation operators between two doubly excited determinants and the phase
|
Returns the two excitation operators between two doubly excited determinants and the phase
|
||||||
|
|
||||||
|
|
||||||
|
`get_double_excitation_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1530>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
|
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
|
||||||
Returns the excitation operators between two determinants and the phase
|
Returns the excitation operators between two determinants and the phase
|
||||||
|
|
||||||
@ -391,7 +287,7 @@ Documentation
|
|||||||
Returns the excitation degree between two determinants
|
Returns the excitation degree between two determinants
|
||||||
|
|
||||||
|
|
||||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1232>`_
|
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1200>`_
|
||||||
Applies get_excitation_degree to an array of determinants
|
Applies get_excitation_degree to an array of determinants
|
||||||
|
|
||||||
|
|
||||||
@ -407,27 +303,23 @@ Documentation
|
|||||||
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
||||||
|
|
||||||
|
|
||||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L277>`_
|
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L343>`_
|
||||||
Returns the excitation operator between two singly excited determinants and the phase
|
Returns the excitation operator between two singly excited determinants and the phase
|
||||||
|
|
||||||
|
|
||||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1550>`_
|
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1513>`_
|
||||||
Returns a list of occupation numbers from a bitstring
|
Returns a list of occupation numbers from a bitstring
|
||||||
|
|
||||||
|
|
||||||
|
`get_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1627>`_
|
||||||
|
Returns the phase between key1 and key2
|
||||||
|
|
||||||
|
|
||||||
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
|
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
|
||||||
Returns <S^2>
|
Returns <S^2>
|
||||||
|
|
||||||
|
|
||||||
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L109>`_
|
`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L253>`_
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`get_s2_u0_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L217>`_
|
|
||||||
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
|
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
|
||||||
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
|
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
|
||||||
|
|
||||||
@ -458,27 +350,19 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1593>`_
|
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L500>`_
|
||||||
Computes v_0 = H|u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
H_jj : array of <j|H|j>
|
|
||||||
|
|
||||||
|
|
||||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L434>`_
|
|
||||||
Returns <i|H|j> where i and j are determinants
|
Returns <i|H|j> where i and j are determinants
|
||||||
|
|
||||||
|
|
||||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L570>`_
|
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L602>`_
|
||||||
Returns <i|H|j> where i and j are determinants
|
Returns <i|H|j> where i and j are determinants
|
||||||
|
|
||||||
|
|
||||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L706>`_
|
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L704>`_
|
||||||
Returns <i|H|j> where i and j are determinants
|
Returns <i|H|j> where i and j are determinants
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L971>`_
|
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L938>`_
|
||||||
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
||||||
.br
|
.br
|
||||||
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||||
@ -487,14 +371,14 @@ Documentation
|
|||||||
minilists
|
minilists
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1027>`_
|
`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L994>`_
|
||||||
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
||||||
.br
|
.br
|
||||||
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||||
is connected. The |J> are searched in short pre-computed lists.
|
is connected. The |J> are searched in short pre-computed lists.
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1129>`_
|
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1097>`_
|
||||||
<key|H|psi> for the various Nstate
|
<key|H|psi> for the various Nstate
|
||||||
.br
|
.br
|
||||||
returns in addition
|
returns in addition
|
||||||
@ -508,7 +392,7 @@ Documentation
|
|||||||
to repeat the excitations
|
to repeat the excitations
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1176>`_
|
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1144>`_
|
||||||
<key|H|psi> for the various Nstate
|
<key|H|psi> for the various Nstate
|
||||||
.br
|
.br
|
||||||
returns in addition
|
returns in addition
|
||||||
@ -522,10 +406,17 @@ Documentation
|
|||||||
to repeat the excitations
|
to repeat the excitations
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1082>`_
|
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1050>`_
|
||||||
<key|H|psi> for the various Nstates
|
<key|H|psi> for the various Nstates
|
||||||
|
|
||||||
|
|
||||||
|
`i_s2_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L421>`_
|
||||||
|
Computes <i|S2|Psi> = \sum_J c_J <i|S2|J>.
|
||||||
|
.br
|
||||||
|
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||||
|
is connected. The |J> are searched in short pre-computed lists.
|
||||||
|
|
||||||
|
|
||||||
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
|
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
|
||||||
CAS wave function, defined from the application of the CAS bitmask on the
|
CAS wave function, defined from the application of the CAS bitmask on the
|
||||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||||
@ -537,11 +428,15 @@ Documentation
|
|||||||
idx_non_cas gives the indice of the determinant in psi_det.
|
idx_non_cas gives the indice of the determinant in psi_det.
|
||||||
|
|
||||||
|
|
||||||
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L159>`_
|
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
|
`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L212>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`is_generable_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L191>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -557,7 +452,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L33>`_
|
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L50>`_
|
||||||
Maximum degree of excitation in the wf
|
Maximum degree of excitation in the wf
|
||||||
|
|
||||||
|
|
||||||
@ -573,7 +468,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
|
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L20>`_
|
||||||
Number of determinants in the wave function
|
Number of determinants in the wave function
|
||||||
|
|
||||||
|
|
||||||
@ -598,7 +493,7 @@ Documentation
|
|||||||
Maximum number of determinants diagonalized by Jacobi
|
Maximum number of determinants diagonalized by Jacobi
|
||||||
|
|
||||||
|
|
||||||
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L293>`_
|
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L236>`_
|
||||||
Max number of determinants in the wave function when you select for a given property
|
Max number of determinants in the wave function when you select for a given property
|
||||||
|
|
||||||
|
|
||||||
@ -630,10 +525,6 @@ Documentation
|
|||||||
Number of states to consider
|
Number of states to consider
|
||||||
|
|
||||||
|
|
||||||
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/options.irp.f#L1>`_
|
|
||||||
Number of states to consider for the diagonalization
|
|
||||||
|
|
||||||
|
|
||||||
`neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_
|
`neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_
|
||||||
n_couples is the number of couples of orbitals to be checked
|
n_couples is the number of couples of orbitals to be checked
|
||||||
couples(i,1) = first orbital of the ith couple
|
couples(i,1) = first orbital of the ith couple
|
||||||
@ -696,15 +587,15 @@ Documentation
|
|||||||
rho(alpha) - rho(beta)
|
rho(alpha) - rho(beta)
|
||||||
|
|
||||||
|
|
||||||
`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
|
`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
|
||||||
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
|
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
|
||||||
|
|
||||||
|
|
||||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L274>`_
|
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L292>`_
|
||||||
Contribution of determinants to the state-averaged density
|
Contribution of determinants to the state-averaged density
|
||||||
|
|
||||||
|
|
||||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_
|
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L326>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
|
|
||||||
@ -756,7 +647,7 @@ Documentation
|
|||||||
function.
|
function.
|
||||||
|
|
||||||
|
|
||||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L228>`_
|
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L246>`_
|
||||||
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
||||||
is empty
|
is empty
|
||||||
|
|
||||||
@ -765,26 +656,26 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L390>`_
|
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L429>`_
|
||||||
Max and min values of the coefficients
|
Max and min values of the coefficients
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_
|
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L430>`_
|
||||||
Max and min values of the coefficients
|
Max and min values of the coefficients
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
|
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L325>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
|
|
||||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_
|
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L373>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
They are sorted by determinants interpreted as integers. Useful
|
They are sorted by determinants interpreted as integers. Useful
|
||||||
to accelerate the search of a random determinant in the wave
|
to accelerate the search of a random determinant in the wave
|
||||||
function.
|
function.
|
||||||
|
|
||||||
|
|
||||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L66>`_
|
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L83>`_
|
||||||
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
||||||
is empty
|
is empty
|
||||||
|
|
||||||
@ -805,15 +696,15 @@ Documentation
|
|||||||
Unique beta determinants
|
Unique beta determinants
|
||||||
|
|
||||||
|
|
||||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L48>`_
|
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_
|
||||||
Size of the psi_det/psi_coef arrays
|
Size of the psi_det/psi_coef arrays
|
||||||
|
|
||||||
|
|
||||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
|
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L324>`_
|
||||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
|
|
||||||
|
|
||||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
|
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L372>`_
|
||||||
Determinants on which we apply <i|H|psi> for perturbation.
|
Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
They are sorted by determinants interpreted as integers. Useful
|
They are sorted by determinants interpreted as integers. Useful
|
||||||
to accelerate the search of a random determinant in the wave
|
to accelerate the search of a random determinant in the wave
|
||||||
@ -860,7 +751,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L415>`_
|
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L454>`_
|
||||||
Reads the determinants from the EZFIO file
|
Reads the determinants from the EZFIO file
|
||||||
|
|
||||||
|
|
||||||
@ -885,11 +776,25 @@ Documentation
|
|||||||
be set before calling this function.
|
be set before calling this function.
|
||||||
|
|
||||||
|
|
||||||
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L255>`_
|
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L198>`_
|
||||||
Force the wave function to be an eigenfunction of S^2
|
Force the wave function to be an eigenfunction of S^2
|
||||||
|
|
||||||
|
|
||||||
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L67>`_
|
`s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L105>`_
|
||||||
|
Computes v_0 = S^2|u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L121>`_
|
||||||
|
Computes v_0 = S^2|u_0>
|
||||||
|
.br
|
||||||
|
n : number of determinants
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L66>`_
|
||||||
array of the averaged values of the S^2 operator on the various states
|
array of the averaged values of the S^2 operator on the various states
|
||||||
|
|
||||||
|
|
||||||
@ -913,23 +818,23 @@ Documentation
|
|||||||
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
||||||
|
|
||||||
|
|
||||||
`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L461>`_
|
`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L500>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L472>`_
|
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L511>`_
|
||||||
Save the wave function into the EZFIO file
|
Save the wave function into the EZFIO file
|
||||||
|
|
||||||
|
|
||||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L491>`_
|
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L530>`_
|
||||||
Save the wave function into the EZFIO file
|
Save the wave function into the EZFIO file
|
||||||
|
|
||||||
|
|
||||||
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L579>`_
|
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L618>`_
|
||||||
Save the wave function into the EZFIO file
|
Save the wave function into the EZFIO file
|
||||||
|
|
||||||
|
|
||||||
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L482>`_
|
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L521>`_
|
||||||
Save the wave function into the EZFIO file
|
Save the wave function into the EZFIO file
|
||||||
|
|
||||||
|
|
||||||
@ -947,49 +852,25 @@ Documentation
|
|||||||
for a given couple of hole/particle excitations i.
|
for a given couple of hole/particle excitations i.
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L234>`_
|
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L386>`_
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L164>`_
|
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L135>`_
|
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
|
|
||||||
Determinants are sorted are sorted according to their det_search_key.
|
Determinants are sorted are sorted according to their det_search_key.
|
||||||
Useful to accelerate the search of a random determinant in the wave
|
Useful to accelerate the search of a random determinant in the wave
|
||||||
function.
|
function.
|
||||||
|
|
||||||
|
|
||||||
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
|
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
|
||||||
Return an integer*8 corresponding to a determinant index for searching
|
Return an integer(8) corresponding to a determinant index for searching
|
||||||
|
|
||||||
|
|
||||||
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_
|
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_
|
||||||
Weights in the state-average calculation of the density matrix
|
Weights in the state-average calculation of the density matrix
|
||||||
|
|
||||||
|
|
||||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
|
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L140>`_
|
||||||
Uncodumented : TODO
|
|
||||||
|
|
||||||
|
|
||||||
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
|
|
||||||
Energy that should be obtained when truncating the wave function (optional)
|
Energy that should be obtained when truncating the wave function (optional)
|
||||||
|
|
||||||
|
|
||||||
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
|
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L217>`_
|
||||||
convergence of the correlation energy of SC2 iterations
|
|
||||||
|
|
||||||
|
|
||||||
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L197>`_
|
|
||||||
Thresholds of Davidson's algorithm
|
|
||||||
|
|
||||||
|
|
||||||
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L274>`_
|
|
||||||
Thresholds on generators (fraction of the norm)
|
Thresholds on generators (fraction of the norm)
|
||||||
|
|
||||||
|
|
||||||
@ -997,8 +878,8 @@ Documentation
|
|||||||
Thresholds on selectors (fraction of the norm)
|
Thresholds on selectors (fraction of the norm)
|
||||||
|
|
||||||
|
|
||||||
`u0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1566>`_
|
`u_0_s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L78>`_
|
||||||
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
|
||||||
.br
|
.br
|
||||||
n : number of determinants
|
n : number of determinants
|
||||||
.br
|
.br
|
||||||
|
@ -194,7 +194,6 @@ subroutine set_natural_mos
|
|||||||
double precision, allocatable :: tmp(:,:)
|
double precision, allocatable :: tmp(:,:)
|
||||||
|
|
||||||
label = "Natural"
|
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)
|
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
|
end
|
||||||
|
@ -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)
|
subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
@ -1041,13 +1041,15 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
|||||||
double precision :: phase
|
double precision :: phase
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
double precision :: hij
|
double precision :: hij
|
||||||
integer :: idx(0:Ndet)
|
integer, allocatable :: idx(:)
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (N_int == Nint)
|
ASSERT (N_int == Nint)
|
||||||
ASSERT (Nstate > 0)
|
ASSERT (Nstate > 0)
|
||||||
ASSERT (Ndet > 0)
|
ASSERT (Ndet > 0)
|
||||||
ASSERT (Ndet_max >= Ndet)
|
ASSERT (Ndet_max >= Ndet)
|
||||||
|
allocate(idx(0:Ndet))
|
||||||
|
|
||||||
i_H_psi_array = 0.d0
|
i_H_psi_array = 0.d0
|
||||||
|
|
||||||
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
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
|
double precision :: phase
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
double precision :: hij
|
double precision :: hij
|
||||||
integer :: idx(0:Ndet)
|
integer, allocatable :: idx(:)
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
! 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 (Nstate > 0)
|
||||||
ASSERT (Ndet > 0)
|
ASSERT (Ndet > 0)
|
||||||
ASSERT (Ndet_max >= Ndet)
|
ASSERT (Ndet_max >= Ndet)
|
||||||
|
allocate(idx(0:Ndet))
|
||||||
i_H_psi_array = 0.d0
|
i_H_psi_array = 0.d0
|
||||||
|
|
||||||
call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
|
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
|
double precision :: phase
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
double precision :: hij
|
double precision :: hij
|
||||||
integer :: idx(0:Ndet),n_interact
|
integer,allocatable :: idx(:)
|
||||||
|
integer :: n_interact
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! <key|H|psi> for the various Nstates
|
! <key|H|psi> for the various Nstates
|
||||||
END_DOC
|
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 (Nstate > 0)
|
||||||
ASSERT (Ndet > 0)
|
ASSERT (Ndet > 0)
|
||||||
ASSERT (Ndet_max >= Ndet)
|
ASSERT (Ndet_max >= Ndet)
|
||||||
|
allocate(idx(0:Ndet))
|
||||||
i_H_psi_array = 0.d0
|
i_H_psi_array = 0.d0
|
||||||
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
||||||
n_interact = 0
|
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
|
double precision :: phase
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
double precision :: hij
|
double precision :: hij
|
||||||
integer :: idx(0:Ndet)
|
integer,allocatable :: idx(:)
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (N_int == Nint)
|
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 > 0)
|
||||||
ASSERT (Ndet_max >= Ndet)
|
ASSERT (Ndet_max >= Ndet)
|
||||||
i_H_psi_array = 0.d0
|
i_H_psi_array = 0.d0
|
||||||
|
allocate(idx(0:Ndet))
|
||||||
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
|
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
|
||||||
do ii=1,idx(0)
|
do ii=1,idx(0)
|
||||||
i = idx(ii)
|
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
|
double precision :: phase
|
||||||
integer :: exc(0:2,2,2)
|
integer :: exc(0:2,2,2)
|
||||||
double precision :: hij
|
double precision :: hij
|
||||||
integer :: idx(0:Ndet)
|
integer,allocatable :: idx(:)
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (N_int == Nint)
|
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 > 0)
|
||||||
ASSERT (Ndet_max >= Ndet)
|
ASSERT (Ndet_max >= Ndet)
|
||||||
i_H_psi_array = 0.d0
|
i_H_psi_array = 0.d0
|
||||||
|
allocate(idx(0:Ndet))
|
||||||
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
|
call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
|
||||||
print*,'--------'
|
print*,'--------'
|
||||||
do ii=1,idx(0)
|
do ii=1,idx(0)
|
||||||
|
@ -44,7 +44,7 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
|
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L25>`_
|
||||||
Numbers of electrons alpha ("up")
|
Numbers of electrons alpha ("up")
|
||||||
|
|
||||||
|
|
||||||
|
@ -219,6 +219,10 @@ output_cas_sd
|
|||||||
Initial CPU and wall times when printing in the output files
|
Initial CPU and wall times when printing in the output files
|
||||||
|
|
||||||
|
|
||||||
|
output_davidson
|
||||||
|
Output file for Davidson
|
||||||
|
|
||||||
|
|
||||||
output_determinants
|
output_determinants
|
||||||
Output file for Determinants
|
Output file for Determinants
|
||||||
|
|
||||||
@ -235,6 +239,10 @@ output_full_ci
|
|||||||
Output file for Full_CI
|
Output file for Full_CI
|
||||||
|
|
||||||
|
|
||||||
|
output_full_ci_zmq
|
||||||
|
Output file for Full_CI_ZMQ
|
||||||
|
|
||||||
|
|
||||||
output_generators_cas
|
output_generators_cas
|
||||||
Output file for Generators_CAS
|
Output file for Generators_CAS
|
||||||
|
|
||||||
@ -267,14 +275,14 @@ output_moguess
|
|||||||
Output file for MOGuess
|
Output file for MOGuess
|
||||||
|
|
||||||
|
|
||||||
output_mrcc_cassd
|
|
||||||
Output file for MRCC_CASSD
|
|
||||||
|
|
||||||
|
|
||||||
output_mrcc_utils
|
output_mrcc_utils
|
||||||
Output file for MRCC_Utils
|
Output file for MRCC_Utils
|
||||||
|
|
||||||
|
|
||||||
|
output_mrcepa0
|
||||||
|
Output file for mrcepa0
|
||||||
|
|
||||||
|
|
||||||
output_nuclei
|
output_nuclei
|
||||||
Output file for Nuclei
|
Output file for Nuclei
|
||||||
|
|
||||||
|
@ -45,7 +45,7 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_
|
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L40>`_
|
||||||
Adds integrals to tha MO map according to some bitmask
|
Adds integrals to tha MO map according to some bitmask
|
||||||
|
|
||||||
|
|
||||||
@ -54,7 +54,7 @@ Documentation
|
|||||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||||
|
|
||||||
|
|
||||||
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L412>`_
|
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L414>`_
|
||||||
Needed to compute Schwartz inequalities
|
Needed to compute Schwartz inequalities
|
||||||
|
|
||||||
|
|
||||||
@ -68,7 +68,7 @@ Documentation
|
|||||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
||||||
|
|
||||||
|
|
||||||
`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L181>`_
|
`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L123>`_
|
||||||
Collects results from the AO integral calculation
|
Collects results from the AO integral calculation
|
||||||
|
|
||||||
|
|
||||||
@ -84,11 +84,23 @@ Documentation
|
|||||||
Computes a buffer of integrals. i is the ID of the current thread.
|
Computes a buffer of integrals. i is the ID of the current thread.
|
||||||
|
|
||||||
|
|
||||||
|
`ao_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L123>`_
|
||||||
|
Cache of AO integrals for fast access
|
||||||
|
|
||||||
|
|
||||||
|
`ao_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
|
||||||
|
Min and max values of the AOs for which the integrals are in the cache
|
||||||
|
|
||||||
|
|
||||||
|
`ao_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L112>`_
|
||||||
|
Min and max values of the AOs for which the integrals are in the cache
|
||||||
|
|
||||||
|
|
||||||
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
|
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
|
||||||
AO integrals
|
AO integrals
|
||||||
|
|
||||||
|
|
||||||
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L46>`_
|
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L44>`_
|
||||||
If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
|
If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
|
||||||
|
|
||||||
|
|
||||||
@ -108,11 +120,11 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
|
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L273>`_
|
||||||
Frees the memory of the AO map
|
Frees the memory of the AO map
|
||||||
|
|
||||||
|
|
||||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L490>`_
|
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L514>`_
|
||||||
Frees the memory of the MO map
|
Frees the memory of the MO map
|
||||||
|
|
||||||
|
|
||||||
@ -120,15 +132,15 @@ Documentation
|
|||||||
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||||
|
|
||||||
|
|
||||||
`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1172>`_
|
`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1174>`_
|
||||||
Parallel client for AO integrals
|
Parallel client for AO integrals
|
||||||
|
|
||||||
|
|
||||||
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
|
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L25>`_
|
||||||
Read/Write AO integrals from/to disk [ Write | Read | None ]
|
Read/Write AO integrals from/to disk [ Write | Read | None ]
|
||||||
|
|
||||||
|
|
||||||
`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L68>`_
|
`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L63>`_
|
||||||
Read/Write MO integrals from/to disk [ Write | Read | None ]
|
Read/Write MO integrals from/to disk [ Write | Read | None ]
|
||||||
|
|
||||||
|
|
||||||
@ -136,15 +148,15 @@ Documentation
|
|||||||
Compute integrals on the fly
|
Compute integrals on the fly
|
||||||
|
|
||||||
|
|
||||||
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L3>`_
|
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L3>`_
|
||||||
Save to disk the $ao integrals
|
Save to disk the $ao integrals
|
||||||
|
|
||||||
|
|
||||||
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L137>`_
|
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L137>`_
|
||||||
Save to disk the $ao integrals
|
Save to disk the $ao integrals
|
||||||
|
|
||||||
|
|
||||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L575>`_
|
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L577>`_
|
||||||
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
||||||
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
||||||
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
||||||
@ -166,148 +178,156 @@ Documentation
|
|||||||
t_w(i,2,k) = t(i)
|
t_w(i,2,k) = t(i)
|
||||||
|
|
||||||
|
|
||||||
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L437>`_
|
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L439>`_
|
||||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||||
|
|
||||||
|
|
||||||
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
|
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L155>`_
|
||||||
Gets one AO bi-electronic integral from the AO map
|
Gets one AO bi-electronic integral from the AO map
|
||||||
|
|
||||||
|
|
||||||
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L137>`_
|
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L194>`_
|
||||||
Gets multiple AO bi-electronic integral from the AO map .
|
Gets multiple AO bi-electronic integral from the AO map .
|
||||||
All i are retrieved for j,k,l fixed.
|
All i are retrieved for j,k,l fixed.
|
||||||
|
|
||||||
|
|
||||||
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L172>`_
|
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L222>`_
|
||||||
Gets multiple AO bi-electronic integral from the AO map .
|
Gets multiple AO bi-electronic integral from the AO map .
|
||||||
All non-zero i are retrieved for j,k,l fixed.
|
All non-zero i are retrieved for j,k,l fixed.
|
||||||
|
|
||||||
|
|
||||||
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L214>`_
|
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
|
||||||
Returns the number of elements in the AO map
|
Returns the number of elements in the AO map
|
||||||
|
|
||||||
|
|
||||||
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L279>`_
|
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L374>`_
|
||||||
Returns one integral <ij|kl> in the MO basis
|
Returns one integral <ij|kl> in the MO basis
|
||||||
|
|
||||||
|
|
||||||
`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L297>`_
|
`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L405>`_
|
||||||
Returns one integral <ij|kl> in the MO basis
|
Returns one integral <ij|kl> in the MO basis
|
||||||
|
|
||||||
|
|
||||||
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L332>`_
|
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L438>`_
|
||||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||||
i for j,k,l fixed.
|
i for j,k,l fixed.
|
||||||
|
|
||||||
|
|
||||||
`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L363>`_
|
`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L469>`_
|
||||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||||
i(1)j(2) 1/r12 k(1)l(2)
|
i(1)j(2) 1/r12 k(1)l(2)
|
||||||
i, j for k,l fixed.
|
i, j for k,l fixed.
|
||||||
|
|
||||||
|
|
||||||
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L417>`_
|
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L523>`_
|
||||||
Return the number of elements in the MO map
|
Return the number of elements in the MO map
|
||||||
|
|
||||||
|
|
||||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L789>`_
|
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L791>`_
|
||||||
subroutine that returns the explicit polynom in term of the "t"
|
subroutine that returns the explicit polynom in term of the "t"
|
||||||
variable of the following polynomw :
|
variable of the following polynomw :
|
||||||
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
||||||
|
|
||||||
|
|
||||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L708>`_
|
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L710>`_
|
||||||
recursive function involved in the bielectronic integral
|
recursive function involved in the bielectronic integral
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L852>`_
|
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L854>`_
|
||||||
recursive function involved in the bielectronic integral
|
recursive function involved in the bielectronic integral
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L972>`_
|
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L974>`_
|
||||||
recursive function involved in the bielectronic integral
|
recursive function involved in the bielectronic integral
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1026>`_
|
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1028>`_
|
||||||
recursive function involved in the bielectronic integral
|
recursive function involved in the bielectronic integral
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L886>`_
|
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L888>`_
|
||||||
recursive function involved in the bielectronic integral
|
recursive function involved in the bielectronic integral
|
||||||
|
|
||||||
|
|
||||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L744>`_
|
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L746>`_
|
||||||
recursive function involved in the bielectronic integral
|
recursive function involved in the bielectronic integral
|
||||||
|
|
||||||
|
|
||||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1088>`_
|
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1090>`_
|
||||||
recursive function involved in the bielectronic integral
|
recursive function involved in the bielectronic integral
|
||||||
|
|
||||||
|
|
||||||
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L249>`_
|
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
|
||||||
Create new entry into AO map
|
Create new entry into AO map
|
||||||
|
|
||||||
|
|
||||||
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L263>`_
|
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L313>`_
|
||||||
Create new entry into MO map, or accumulate in an existing entry
|
Create new entry into MO map, or accumulate in an existing entry
|
||||||
|
|
||||||
|
|
||||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L632>`_
|
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L634>`_
|
||||||
calculate the integral of the polynom ::
|
calculate the integral of the polynom ::
|
||||||
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
|
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
|
||||||
between ( 0 ; 1)
|
between ( 0 ; 1)
|
||||||
|
|
||||||
|
|
||||||
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L89>`_
|
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L89>`_
|
||||||
Read from disk the $ao integrals
|
Read from disk the $ao integrals
|
||||||
|
|
||||||
|
|
||||||
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L223>`_
|
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L223>`_
|
||||||
Read from disk the $ao integrals
|
Read from disk the $ao integrals
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L320>`_
|
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L425>`_
|
||||||
Returns one integral <ij|kl> in the MO basis
|
Returns one integral <ij|kl> in the MO basis
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
|
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L445>`_
|
||||||
mo_bielec_integral_jj(i,j) = J_ij
|
mo_bielec_integral_jj(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
||||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L448>`_
|
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
|
||||||
mo_bielec_integral_jj(i,j) = J_ij
|
mo_bielec_integral_jj(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
||||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L314>`_
|
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
|
||||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
|
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
|
||||||
mo_bielec_integral_jj(i,j) = J_ij
|
mo_bielec_integral_jj(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
||||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
|
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
|
||||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
|
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L311>`_
|
||||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||||
|
|
||||||
|
|
||||||
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
|
`mo_bielec_integral_mipi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L472>`_
|
||||||
|
<mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
|
||||||
|
|
||||||
|
|
||||||
|
`mo_bielec_integral_mipi_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
|
||||||
|
<mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
|
||||||
|
|
||||||
|
|
||||||
|
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L497>`_
|
||||||
Needed to compute Schwartz inequalities
|
Needed to compute Schwartz inequalities
|
||||||
|
|
||||||
|
|
||||||
@ -319,11 +339,23 @@ Documentation
|
|||||||
Computes an unique index for i,j,k,l integrals
|
Computes an unique index for i,j,k,l integrals
|
||||||
|
|
||||||
|
|
||||||
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L236>`_
|
`mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L340>`_
|
||||||
|
Cache of MO integrals for fast access
|
||||||
|
|
||||||
|
|
||||||
|
`mo_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L330>`_
|
||||||
|
Min and max values of the MOs for which the integrals are in the cache
|
||||||
|
|
||||||
|
|
||||||
|
`mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L329>`_
|
||||||
|
Min and max values of the MOs for which the integrals are in the cache
|
||||||
|
|
||||||
|
|
||||||
|
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L286>`_
|
||||||
MO integrals
|
MO integrals
|
||||||
|
|
||||||
|
|
||||||
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L86>`_
|
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L82>`_
|
||||||
If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
|
If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
|
||||||
|
|
||||||
|
|
||||||
@ -331,20 +363,16 @@ Documentation
|
|||||||
Aligned n_pt_max_integrals
|
Aligned n_pt_max_integrals
|
||||||
|
|
||||||
|
|
||||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L775>`_
|
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L777>`_
|
||||||
Returns the upper boundary of the degree of the polynomial involved in the
|
Returns the upper boundary of the degree of the polynomial involved in the
|
||||||
bielctronic integral :
|
bielctronic integral :
|
||||||
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
|
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
|
||||||
|
|
||||||
|
|
||||||
`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L502>`_
|
`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L526>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`pull_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
|
|
||||||
How the collector pulls the computed integrals
|
|
||||||
|
|
||||||
|
|
||||||
`push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_
|
`push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_
|
||||||
Push integrals in the push socket
|
Push integrals in the push socket
|
||||||
|
|
||||||
|
@ -102,7 +102,7 @@ Documentation
|
|||||||
interaction nuclear electron
|
interaction nuclear electron
|
||||||
|
|
||||||
|
|
||||||
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L85>`_
|
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L83>`_
|
||||||
ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
|
ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
|
||||||
where Rk is the geometry of the kth atom
|
where Rk is the geometry of the kth atom
|
||||||
|
|
||||||
@ -115,7 +115,7 @@ Documentation
|
|||||||
Local pseudo-potential
|
Local pseudo-potential
|
||||||
|
|
||||||
|
|
||||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L130>`_
|
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L144>`_
|
||||||
Local pseudo-potential
|
Local pseudo-potential
|
||||||
|
|
||||||
|
|
||||||
@ -153,19 +153,19 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L230>`_
|
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L228>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_
|
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L356>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_
|
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L427>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_
|
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L498>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -200,7 +200,7 @@ Documentation
|
|||||||
interaction nuclear electron on the MO basis
|
interaction nuclear electron on the MO basis
|
||||||
|
|
||||||
|
|
||||||
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L30>`_
|
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L28>`_
|
||||||
mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
|
mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
|
||||||
where Rk is the geometry of the kth atom
|
where Rk is the geometry of the kth atom
|
||||||
|
|
||||||
@ -227,7 +227,7 @@ Documentation
|
|||||||
array of the integrals of MO_i * z^2 MO_j
|
array of the integrals of MO_i * z^2 MO_j
|
||||||
|
|
||||||
|
|
||||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L150>`_
|
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L148>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -259,27 +259,27 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
|
`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L260>`_
|
||||||
Transposed arrays for pseudopotentials
|
Transposed arrays for pseudopotentials
|
||||||
|
|
||||||
|
|
||||||
`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
|
`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L278>`_
|
||||||
Transposed arrays for pseudopotentials
|
Transposed arrays for pseudopotentials
|
||||||
|
|
||||||
|
|
||||||
`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L230>`_
|
`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L259>`_
|
||||||
Transposed arrays for pseudopotentials
|
Transposed arrays for pseudopotentials
|
||||||
|
|
||||||
|
|
||||||
`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L248>`_
|
`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L277>`_
|
||||||
Transposed arrays for pseudopotentials
|
Transposed arrays for pseudopotentials
|
||||||
|
|
||||||
|
|
||||||
`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L229>`_
|
`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L258>`_
|
||||||
Transposed arrays for pseudopotentials
|
Transposed arrays for pseudopotentials
|
||||||
|
|
||||||
|
|
||||||
`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L247>`_
|
`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L276>`_
|
||||||
Transposed arrays for pseudopotentials
|
Transposed arrays for pseudopotentials
|
||||||
|
|
||||||
|
|
||||||
@ -299,23 +299,23 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
|
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L479>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
|
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L543>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_
|
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L527>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_
|
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L556>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_
|
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L572>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
@ -38,7 +38,7 @@ Documentation
|
|||||||
Array of the name of element, sorted by nuclear charge (integer)
|
Array of the name of element, sorted by nuclear charge (integer)
|
||||||
|
|
||||||
|
|
||||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L24>`_
|
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L26>`_
|
||||||
Nuclear charges
|
Nuclear charges
|
||||||
|
|
||||||
|
|
||||||
|
@ -28,11 +28,11 @@ Documentation
|
|||||||
Compute 1st dimension such that it is aligned for vectorization.
|
Compute 1st dimension such that it is aligned for vectorization.
|
||||||
|
|
||||||
|
|
||||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L283>`_
|
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L320>`_
|
||||||
Apply the rotation found by find_rotation
|
Apply the rotation found by find_rotation
|
||||||
|
|
||||||
|
|
||||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L382>`_
|
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L371>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -55,19 +55,19 @@ Documentation
|
|||||||
Binomial coefficients
|
Binomial coefficients
|
||||||
|
|
||||||
|
|
||||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
|
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L136>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
|
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L153>`_
|
||||||
n!!
|
n!!
|
||||||
|
|
||||||
|
|
||||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
|
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
|
||||||
n!!
|
n!!
|
||||||
|
|
||||||
|
|
||||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
|
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L231>`_
|
||||||
n!!
|
n!!
|
||||||
|
|
||||||
|
|
||||||
@ -93,6 +93,10 @@ Documentation
|
|||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
|
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L41>`_
|
||||||
|
Transpose input matrix A into output matrix B
|
||||||
|
|
||||||
|
|
||||||
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
|
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
@ -106,11 +110,11 @@ Documentation
|
|||||||
n!
|
n!
|
||||||
|
|
||||||
|
|
||||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
|
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L123>`_
|
||||||
1/n!
|
1/n!
|
||||||
|
|
||||||
|
|
||||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L264>`_
|
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L301>`_
|
||||||
Find A.C = B
|
Find A.C = B
|
||||||
|
|
||||||
|
|
||||||
@ -136,7 +140,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L210>`_
|
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
|
||||||
Find C = A^-1
|
Find C = A^-1
|
||||||
|
|
||||||
|
|
||||||
@ -372,7 +376,7 @@ Documentation
|
|||||||
to be in integer*8 format
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
|
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L278>`_
|
||||||
1/i
|
1/i
|
||||||
|
|
||||||
|
|
||||||
@ -408,7 +412,7 @@ Documentation
|
|||||||
contains the new order of the elements.
|
contains the new order of the elements.
|
||||||
|
|
||||||
|
|
||||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L362>`_
|
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L399>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -419,7 +423,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L425>`_
|
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L462>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -430,7 +434,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L295>`_
|
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L332>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -441,7 +445,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L491>`_
|
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L528>`_
|
||||||
Diagonalize matrix H
|
Diagonalize matrix H
|
||||||
.br
|
.br
|
||||||
H is untouched between input and ouptut
|
H is untouched between input and ouptut
|
||||||
@ -452,25 +456,33 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
|
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L91>`_
|
||||||
n!
|
n!
|
||||||
|
|
||||||
|
|
||||||
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L406>`_
|
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L395>`_
|
||||||
Transform to lower case
|
Transform to lower case
|
||||||
|
|
||||||
|
|
||||||
|
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L70>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
|
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
|
||||||
Multiply two polynomials
|
Multiply two polynomials
|
||||||
D(t) =! D(t) +( B(t)*C(t))
|
D(t) =! D(t) +( B(t)*C(t))
|
||||||
|
|
||||||
|
|
||||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L358>`_
|
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L348>`_
|
||||||
Normalizes vector u
|
Normalizes vector u
|
||||||
u is expected to be aligned in memory.
|
u is expected to be aligned in memory.
|
||||||
|
|
||||||
|
|
||||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L283>`_
|
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
|
||||||
Number of current OpenMP threads
|
Number of current OpenMP threads
|
||||||
|
|
||||||
|
|
||||||
@ -492,7 +504,7 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
|
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L162>`_
|
||||||
Compute C_new=C_old.S^-1/2 orthogonalization.
|
Compute C_new=C_old.S^-1/2 orthogonalization.
|
||||||
.br
|
.br
|
||||||
overlap : overlap matrix
|
overlap : overlap matrix
|
||||||
@ -510,6 +522,19 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
|
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
|
||||||
|
Orthogonalization using Q.R factorization
|
||||||
|
.br
|
||||||
|
A : matrix to orthogonalize
|
||||||
|
.br
|
||||||
|
LDA : leftmost dimension of A
|
||||||
|
.br
|
||||||
|
n : Number of rows of A
|
||||||
|
.br
|
||||||
|
m : Number of columns of A
|
||||||
|
.br
|
||||||
|
|
||||||
|
|
||||||
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
|
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
@ -607,7 +632,7 @@ Documentation
|
|||||||
to be in integer*8 format
|
to be in integer*8 format
|
||||||
|
|
||||||
|
|
||||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L548>`_
|
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -634,18 +659,22 @@ Documentation
|
|||||||
.br
|
.br
|
||||||
|
|
||||||
|
|
||||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L326>`_
|
`transpose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L2>`_
|
||||||
|
Transpose input matrix A into output matrix B
|
||||||
|
|
||||||
|
|
||||||
|
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L334>`_
|
||||||
Compute <u|u>
|
Compute <u|u>
|
||||||
|
|
||||||
|
|
||||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
|
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L320>`_
|
||||||
Compute <u|v>
|
Compute <u|v>
|
||||||
|
|
||||||
|
|
||||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_
|
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L289>`_
|
||||||
The equivalent of cpu_time, but for the wall time.
|
The equivalent of cpu_time, but for the wall time.
|
||||||
|
|
||||||
|
|
||||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
|
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L264>`_
|
||||||
Write the last git commit in file iunit.
|
Write the last git commit in file iunit.
|
||||||
|
|
||||||
|
@ -21,59 +21,67 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L577>`_
|
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L677>`_
|
||||||
Get a task from the task server
|
Get a task from the task server
|
||||||
|
|
||||||
|
|
||||||
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L500>`_
|
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L594>`_
|
||||||
Connect to the task server and obtain the worker ID
|
Connect to the task server and obtain the worker ID
|
||||||
|
|
||||||
|
|
||||||
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L541>`_
|
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
|
||||||
Disconnect from the task server
|
Disconnect from the task server
|
||||||
|
|
||||||
|
|
||||||
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L465>`_
|
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L559>`_
|
||||||
End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
||||||
|
|
||||||
|
|
||||||
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L305>`_
|
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L419>`_
|
||||||
Terminate socket on which the results are sent.
|
Terminate socket on which the results are sent.
|
||||||
|
|
||||||
|
|
||||||
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L335>`_
|
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L437>`_
|
||||||
Terminate socket on which the results are sent.
|
Terminate socket on which the results are sent.
|
||||||
|
|
||||||
|
|
||||||
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L375>`_
|
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L456>`_
|
||||||
Terminate socket on which the results are sent.
|
Terminate socket on which the results are sent.
|
||||||
|
|
||||||
|
|
||||||
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L687>`_
|
`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L401>`_
|
||||||
|
Terminate socket on which the results are sent.
|
||||||
|
|
||||||
|
|
||||||
|
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L790>`_
|
||||||
Terminate the socket from the application to qp_run
|
Terminate the socket from the application to qp_run
|
||||||
|
|
||||||
|
|
||||||
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
|
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L737>`_
|
||||||
Get a task from the task server
|
Get a task from the task server
|
||||||
|
|
||||||
|
|
||||||
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L424>`_
|
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L490>`_
|
||||||
Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
||||||
|
|
||||||
|
|
||||||
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L153>`_
|
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L164>`_
|
||||||
Socket on which the collector and the main communicate
|
Socket on which the collector and the main communicate
|
||||||
|
|
||||||
|
|
||||||
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L209>`_
|
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L224>`_
|
||||||
Socket on which the results are sent. If thread is 1, use inproc
|
Socket on which the results are sent. If thread is 1, use inproc
|
||||||
|
|
||||||
|
|
||||||
`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L253>`_
|
`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L300>`_
|
||||||
Socket on which the results are sent. If thread is 1, use inproc
|
Socket on which the results are sent. If thread is 1, use inproc
|
||||||
|
|
||||||
|
|
||||||
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L118>`_
|
`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L360>`_
|
||||||
|
Socket to read the state published by the Task server
|
||||||
|
|
||||||
|
|
||||||
|
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L126>`_
|
||||||
Socket on which the qp_run process replies
|
Socket on which the qp_run process replies
|
||||||
|
|
||||||
|
|
||||||
@ -82,29 +90,41 @@ Documentation
|
|||||||
Example : tcp://130.120.229.139:12345
|
Example : tcp://130.120.229.139:12345
|
||||||
|
|
||||||
|
|
||||||
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L63>`_
|
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L67>`_
|
||||||
Undocumented
|
Socket which pulls the results (2)
|
||||||
|
|
||||||
|
|
||||||
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L76>`_
|
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L84>`_
|
||||||
Address of the master qp_run socket
|
Address of the master qp_run socket
|
||||||
Example : tcp://130.120.229.139:12345
|
Example : tcp://130.120.229.139:12345
|
||||||
|
|
||||||
|
|
||||||
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L608>`_
|
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L708>`_
|
||||||
Get a task from the task server
|
Get a task from the task server
|
||||||
|
|
||||||
|
|
||||||
|
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L855>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L879>`_
|
||||||
|
Wait for the ZMQ state to be ready
|
||||||
|
|
||||||
|
|
||||||
|
`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L907>`_
|
||||||
|
Wait for the ZMQ state to be ready
|
||||||
|
|
||||||
|
|
||||||
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_
|
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_
|
||||||
Context for the ZeroMQ library
|
Context for the ZeroMQ library
|
||||||
|
|
||||||
|
|
||||||
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L716>`_
|
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L813>`_
|
||||||
When a task is done, it has to be removed from the list of tasks on the qp_run
|
When a task is done, it has to be removed from the list of tasks on the qp_run
|
||||||
queue. This guarantees that the results have been received in the pull.
|
queue. This guarantees that the results have been received in the pull.
|
||||||
|
|
||||||
|
|
||||||
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L105>`_
|
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L113>`_
|
||||||
Return the value of the ZMQ port from the corresponding integer
|
Return the value of the ZMQ port from the corresponding integer
|
||||||
|
|
||||||
|
|
||||||
@ -113,6 +133,10 @@ Documentation
|
|||||||
Example : tcp://130.120.229.139:12345
|
Example : tcp://130.120.229.139:12345
|
||||||
|
|
||||||
|
|
||||||
|
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L530>`_
|
||||||
|
Set the job to Running in QP-run
|
||||||
|
|
||||||
|
|
||||||
`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
|
`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
|
||||||
Socket which pulls the results (2)
|
Socket which pulls the results (2)
|
||||||
|
|
||||||
@ -133,6 +157,10 @@ Documentation
|
|||||||
Socket which pulls the results (2)
|
Socket which pulls the results (2)
|
||||||
|
|
||||||
|
|
||||||
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L416>`_
|
`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L49>`_
|
||||||
|
Socket which pulls the results (2)
|
||||||
|
|
||||||
|
|
||||||
|
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L482>`_
|
||||||
Threads executing work through the ZeroMQ interface
|
Threads executing work through the ZeroMQ interface
|
||||||
|
|
||||||
|
0
src/ZMQ/tree_dependency.png
Normal file
0
src/ZMQ/tree_dependency.png
Normal 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_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
|
||||||
qp_run cassd_zmq $INPUT
|
qp_run cassd_zmq $INPUT
|
||||||
energy="$(ezfio get cas_sd_zmq energy_pt2)"
|
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 n_det_max 2048
|
||||||
ezfio set determinants read_wf True
|
ezfio set determinants read_wf True
|
||||||
@ -21,6 +21,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||||||
qp_run cassd_zmq $INPUT
|
qp_run cassd_zmq $INPUT
|
||||||
ezfio set determinants read_wf False
|
ezfio set determinants read_wf False
|
||||||
energy="$(ezfio get cas_sd_zmq energy)"
|
energy="$(ezfio get cas_sd_zmq energy)"
|
||||||
eq $energy -76.2300888408526 2.E-5
|
eq $energy -76.2300887947446 2.E-5
|
||||||
}
|
}
|
||||||
|
|
||||||
|
@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
qp_run $EXE $INPUT
|
qp_run $EXE $INPUT
|
||||||
energy="$(ezfio get mrcepa0 energy_pt2)"
|
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" {
|
@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
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
qp_run $EXE $INPUT
|
qp_run $EXE $INPUT
|
||||||
energy="$(ezfio get mrcepa0 energy_pt2)"
|
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" {
|
@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
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
qp_run $EXE $INPUT
|
qp_run $EXE $INPUT
|
||||||
energy="$(ezfio get mrcepa0 energy_pt2)"
|
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" {
|
@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
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
qp_run $EXE $INPUT
|
qp_run $EXE $INPUT
|
||||||
energy="$(ezfio get mrcepa0 energy_pt2)"
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
eq $energy -76.2417748223423 2.e-4
|
eq $energy -76.2417725924747 2.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
|
@ -1,16 +1,14 @@
|
|||||||
#!/bin/bash
|
#!/bin/bash -e
|
||||||
|
|
||||||
LIST="
|
LIST="
|
||||||
|
|
||||||
convert.bats
|
convert.bats
|
||||||
hf.bats
|
hf.bats
|
||||||
foboci.bats
|
|
||||||
pseudo.bats
|
pseudo.bats
|
||||||
fci.bats
|
fci.bats
|
||||||
cassd.bats
|
cassd.bats
|
||||||
mrcepa0.bats
|
mrcepa0.bats
|
||||||
|
|
||||||
"
|
"
|
||||||
|
#foboci.bats
|
||||||
|
|
||||||
|
|
||||||
export QP_PREFIX="timeout -s 9 600"
|
export QP_PREFIX="timeout -s 9 600"
|
||||||
@ -36,4 +34,3 @@ do
|
|||||||
fi
|
fi
|
||||||
done
|
done
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user