Emmanuel Giner
GitHub
commit
6f65292bab
149
LICENSE
149
LICENSE
|
|
@ -1,23 +1,21 @@
|
|||
GNU GENERAL PUBLIC LICENSE
|
||||
Version 3, 29 June 2007
|
||||
GNU AFFERO GENERAL PUBLIC LICENSE
|
||||
Version 3, 19 November 2007
|
||||
|
||||
Copyright (C) 2007 Free Software Foundation, Inc. <http://fsf.org/>
|
||||
Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
|
||||
Everyone is permitted to copy and distribute verbatim copies
|
||||
of this license document, but changing it is not allowed.
|
||||
|
||||
Preamble
|
||||
|
||||
The GNU General Public License is a free, copyleft license for
|
||||
software and other kinds of works.
|
||||
The GNU Affero General Public License is a free, copyleft license for
|
||||
software and other kinds of works, specifically designed to ensure
|
||||
cooperation with the community in the case of network server software.
|
||||
|
||||
The licenses for most software and other practical works are designed
|
||||
to take away your freedom to share and change the works. By contrast,
|
||||
the GNU General Public License is intended to guarantee your freedom to
|
||||
our General Public Licenses are intended to guarantee your freedom to
|
||||
share and change all versions of a program--to make sure it remains free
|
||||
software for all its users. We, the Free Software Foundation, use the
|
||||
GNU General Public License for most of our software; it applies also to
|
||||
any other work released this way by its authors. You can apply it to
|
||||
your programs, too.
|
||||
software for all its users.
|
||||
|
||||
When we speak of free software, we are referring to freedom, not
|
||||
price. Our General Public Licenses are designed to make sure that you
|
||||
|
|
@ -26,44 +24,34 @@ them if you wish), that you receive source code or can get it if you
|
|||
want it, that you can change the software or use pieces of it in new
|
||||
free programs, and that you know you can do these things.
|
||||
|
||||
To protect your rights, we need to prevent others from denying you
|
||||
these rights or asking you to surrender the rights. Therefore, you have
|
||||
certain responsibilities if you distribute copies of the software, or if
|
||||
you modify it: responsibilities to respect the freedom of others.
|
||||
Developers that use our General Public Licenses protect your rights
|
||||
with two steps: (1) assert copyright on the software, and (2) offer
|
||||
you this License which gives you legal permission to copy, distribute
|
||||
and/or modify the software.
|
||||
|
||||
For example, if you distribute copies of such a program, whether
|
||||
gratis or for a fee, you must pass on to the recipients the same
|
||||
freedoms that you received. You must make sure that they, too, receive
|
||||
or can get the source code. And you must show them these terms so they
|
||||
know their rights.
|
||||
A secondary benefit of defending all users' freedom is that
|
||||
improvements made in alternate versions of the program, if they
|
||||
receive widespread use, become available for other developers to
|
||||
incorporate. Many developers of free software are heartened and
|
||||
encouraged by the resulting cooperation. However, in the case of
|
||||
software used on network servers, this result may fail to come about.
|
||||
The GNU General Public License permits making a modified version and
|
||||
letting the public access it on a server without ever releasing its
|
||||
source code to the public.
|
||||
|
||||
Developers that use the GNU GPL protect your rights with two steps:
|
||||
(1) assert copyright on the software, and (2) offer you this License
|
||||
giving you legal permission to copy, distribute and/or modify it.
|
||||
The GNU Affero General Public License is designed specifically to
|
||||
ensure that, in such cases, the modified source code becomes available
|
||||
to the community. It requires the operator of a network server to
|
||||
provide the source code of the modified version running there to the
|
||||
users of that server. Therefore, public use of a modified version, on
|
||||
a publicly accessible server, gives the public access to the source
|
||||
code of the modified version.
|
||||
|
||||
For the developers' and authors' protection, the GPL clearly explains
|
||||
that there is no warranty for this free software. For both users' and
|
||||
authors' sake, the GPL requires that modified versions be marked as
|
||||
changed, so that their problems will not be attributed erroneously to
|
||||
authors of previous versions.
|
||||
|
||||
Some devices are designed to deny users access to install or run
|
||||
modified versions of the software inside them, although the manufacturer
|
||||
can do so. This is fundamentally incompatible with the aim of
|
||||
protecting users' freedom to change the software. The systematic
|
||||
pattern of such abuse occurs in the area of products for individuals to
|
||||
use, which is precisely where it is most unacceptable. Therefore, we
|
||||
have designed this version of the GPL to prohibit the practice for those
|
||||
products. If such problems arise substantially in other domains, we
|
||||
stand ready to extend this provision to those domains in future versions
|
||||
of the GPL, as needed to protect the freedom of users.
|
||||
|
||||
Finally, every program is threatened constantly by software patents.
|
||||
States should not allow patents to restrict development and use of
|
||||
software on general-purpose computers, but in those that do, we wish to
|
||||
avoid the special danger that patents applied to a free program could
|
||||
make it effectively proprietary. To prevent this, the GPL assures that
|
||||
patents cannot be used to render the program non-free.
|
||||
An older license, called the Affero General Public License and
|
||||
published by Affero, was designed to accomplish similar goals. This is
|
||||
a different license, not a version of the Affero GPL, but Affero has
|
||||
released a new version of the Affero GPL which permits relicensing under
|
||||
this license.
|
||||
|
||||
The precise terms and conditions for copying, distribution and
|
||||
modification follow.
|
||||
|
|
@ -72,7 +60,7 @@ modification follow.
|
|||
|
||||
0. Definitions.
|
||||
|
||||
"This License" refers to version 3 of the GNU General Public License.
|
||||
"This License" refers to version 3 of the GNU Affero General Public License.
|
||||
|
||||
"Copyright" also means copyright-like laws that apply to other kinds of
|
||||
works, such as semiconductor masks.
|
||||
|
|
@ -549,35 +537,45 @@ to collect a royalty for further conveying from those to whom you convey
|
|||
the Program, the only way you could satisfy both those terms and this
|
||||
License would be to refrain entirely from conveying the Program.
|
||||
|
||||
13. Use with the GNU Affero General Public License.
|
||||
13. Remote Network Interaction; Use with the GNU General Public License.
|
||||
|
||||
Notwithstanding any other provision of this License, if you modify the
|
||||
Program, your modified version must prominently offer all users
|
||||
interacting with it remotely through a computer network (if your version
|
||||
supports such interaction) an opportunity to receive the Corresponding
|
||||
Source of your version by providing access to the Corresponding Source
|
||||
from a network server at no charge, through some standard or customary
|
||||
means of facilitating copying of software. This Corresponding Source
|
||||
shall include the Corresponding Source for any work covered by version 3
|
||||
of the GNU General Public License that is incorporated pursuant to the
|
||||
following paragraph.
|
||||
|
||||
Notwithstanding any other provision of this License, you have
|
||||
permission to link or combine any covered work with a work licensed
|
||||
under version 3 of the GNU Affero General Public License into a single
|
||||
under version 3 of the GNU General Public License into a single
|
||||
combined work, and to convey the resulting work. The terms of this
|
||||
License will continue to apply to the part which is the covered work,
|
||||
but the special requirements of the GNU Affero General Public License,
|
||||
section 13, concerning interaction through a network will apply to the
|
||||
combination as such.
|
||||
but the work with which it is combined will remain governed by version
|
||||
3 of the GNU General Public License.
|
||||
|
||||
14. Revised Versions of this License.
|
||||
|
||||
The Free Software Foundation may publish revised and/or new versions of
|
||||
the GNU General Public License from time to time. Such new versions will
|
||||
be similar in spirit to the present version, but may differ in detail to
|
||||
the GNU Affero General Public License from time to time. Such new versions
|
||||
will be similar in spirit to the present version, but may differ in detail to
|
||||
address new problems or concerns.
|
||||
|
||||
Each version is given a distinguishing version number. If the
|
||||
Program specifies that a certain numbered version of the GNU General
|
||||
Program specifies that a certain numbered version of the GNU Affero General
|
||||
Public License "or any later version" applies to it, you have the
|
||||
option of following the terms and conditions either of that numbered
|
||||
version or of any later version published by the Free Software
|
||||
Foundation. If the Program does not specify a version number of the
|
||||
GNU General Public License, you may choose any version ever published
|
||||
GNU Affero General Public License, you may choose any version ever published
|
||||
by the Free Software Foundation.
|
||||
|
||||
If the Program specifies that a proxy can decide which future
|
||||
versions of the GNU General Public License can be used, that proxy's
|
||||
versions of the GNU Affero General Public License can be used, that proxy's
|
||||
public statement of acceptance of a version permanently authorizes you
|
||||
to choose that version for the Program.
|
||||
|
||||
|
|
@ -632,43 +630,32 @@ state the exclusion of warranty; and each file should have at least
|
|||
the "copyright" line and a pointer to where the full notice is found.
|
||||
|
||||
Quantum Package
|
||||
Copyright (C) 2018 Anthony Scemama, Emmanuel Giner
|
||||
Copyright (C) 2019 Anthony Scemama, Emmanuel Giner
|
||||
|
||||
This program is free software: you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
it under the terms of the GNU Affero General Public License as published by
|
||||
the Free Software Foundation, either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
GNU Affero General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>.
|
||||
You should have received a copy of the GNU Affero General Public License
|
||||
along with this program. If not, see <https://www.gnu.org/licenses/>.
|
||||
|
||||
Also add information on how to contact you by electronic and paper mail.
|
||||
|
||||
If the program does terminal interaction, make it output a short
|
||||
notice like this when it starts in an interactive mode:
|
||||
|
||||
Quantum Package Copyright (C) 2018 Anthony Scemam, Emmanuel Giner
|
||||
This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
|
||||
This is free software, and you are welcome to redistribute it
|
||||
under certain conditions; type `show c' for details.
|
||||
|
||||
The hypothetical commands `show w' and `show c' should show the appropriate
|
||||
parts of the General Public License. Of course, your program's commands
|
||||
might be different; for a GUI interface, you would use an "about box".
|
||||
If your software can interact with users remotely through a computer
|
||||
network, you should also make sure that it provides a way for users to
|
||||
get its source. For example, if your program is a web application, its
|
||||
interface could display a "Source" link that leads users to an archive
|
||||
of the code. There are many ways you could offer source, and different
|
||||
solutions will be better for different programs; see section 13 for the
|
||||
specific requirements.
|
||||
|
||||
You should also get your employer (if you work as a programmer) or school,
|
||||
if any, to sign a "copyright disclaimer" for the program, if necessary.
|
||||
For more information on this, and how to apply and follow the GNU GPL, see
|
||||
<http://www.gnu.org/licenses/>.
|
||||
|
||||
The GNU General Public License does not permit incorporating your program
|
||||
into proprietary programs. If your program is a subroutine library, you
|
||||
may consider it more useful to permit linking proprietary applications with
|
||||
the library. If this is what you want to do, use the GNU Lesser General
|
||||
Public License instead of this License. But first, please read
|
||||
<http://www.gnu.org/philosophy/why-not-lgpl.html>.
|
||||
For more information on this, and how to apply and follow the GNU AGPL, see
|
||||
<https://www.gnu.org/licenses/>.
|
||||
|
|
|
|||
11
TODO
11
TODO
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|
@ -55,17 +55,10 @@ Refaire les benchmarks
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|||
# Documentation de qpsh
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|
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# Documentation de /etc
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||||
# Extrapolation qui prend aussi en compe la variance
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||||
# Extrapolation qui prend aussi en compe la variance? a tester
|
||||
# Parler dans le papier de rPT2
|
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|
||||
# Toto
|
||||
Si un provider est un programme, generer une page a lui tout seul avec le man
|
||||
|
||||
Options obligatoires dans Command_line.ml
|
||||
Documentation des commandes a updater
|
||||
|
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# Completion foireuse:
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||||
qp create_ezfio_from_xyz -b 6-31g ./<Tab>
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qp create_ezfio_from_xyz -b <Tab>
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||||
|
||||
# Verifier la doc des commandes avec les options - et --
|
||||
# qp_stop : pour forcer a terminer proprement le programme (kill clean)
|
||||
|
|
|
|||
|
|
@ -88,11 +88,20 @@ IRPF90
|
|||
|
||||
The code can be automatically indented with :command:`irp_indent`.
|
||||
|
||||
Mathematical formulas in the `BEGIN_DOC...END_DOC` sections sould be written
|
||||
in LaTeX format, between `$` symbols.
|
||||
Lines sould not be longer than 80 characters.
|
||||
|
||||
Mathematical formulas in the `BEGIN_DOC...END_DOC` sections sould be written in
|
||||
LaTeX format, between `$` symbols.
|
||||
|
||||
All the providers, subroutines and functions should have a
|
||||
`BEGIN_DOC...END_DOC` block.
|
||||
|
||||
Providers should never be present in the same file as a main program.
|
||||
|
||||
|
||||
String must not use double quotes (`"`) but single quotes (`'`).
|
||||
|
||||
After a `read` statement there should be no comma.
|
||||
|
||||
Only standard Fortran is allowed : Intel or GNU extensions are forbidden.
|
||||
|
||||
|
||||
|
|
|
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|
|
@ -0,0 +1,17 @@
|
|||
.. _qp_update:
|
||||
|
||||
=========
|
||||
qp_update
|
||||
=========
|
||||
|
||||
.. program:: qp_update
|
||||
|
||||
This command makes an update of the |QP| to the latest stable version.
|
||||
|
||||
Usage
|
||||
-----
|
||||
|
||||
.. code:: bash
|
||||
|
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qp_update [-h]
|
||||
|
||||
|
|
@ -2,7 +2,7 @@
|
|||
|
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source ${QP_ROOT}/etc/autocomplete.rc
|
||||
|
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_Complete()
|
||||
_configure_Complete()
|
||||
{
|
||||
local cur
|
||||
|
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|
|
@ -31,5 +31,5 @@ _Complete()
|
|||
esac
|
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}
|
||||
|
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complete -F _Complete configure
|
||||
complete -F _configure_Complete configure
|
||||
|
||||
|
|
|
|||
40
etc/qp.rc
40
etc/qp.rc
|
|
@ -20,13 +20,13 @@ Usage:
|
|||
qp set DIRECTORY ITEM : Array values read from stdin
|
||||
|
||||
qp run PROGRAM
|
||||
qp man PROGRAM
|
||||
qp man PROGRAM
|
||||
qp srun PROGRAM
|
||||
qp mpirun PROGRAM
|
||||
|
||||
qp set_frozen_core
|
||||
|
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qp create_ezfio_from_xyz
|
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qp create_ezfio_from_xyz
|
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qp convert_output_to_ezfio
|
||||
qp update
|
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qp set_mo_class
|
||||
|
|
@ -50,19 +50,21 @@ function qp()
|
|||
"create_ezfio_from_xyz")
|
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shift
|
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# Replace ':' by spaces
|
||||
for arg in $@ ; do
|
||||
if [[ $arg =~ -* ]] ; then
|
||||
_ARGS+=("\"${arg//:/ }\"")
|
||||
else
|
||||
_ARGS+=("${arg}")
|
||||
fi
|
||||
for arg in "$@" ; do
|
||||
case $arg in
|
||||
*:*)
|
||||
_ARGS+=("\"${arg//:/ }\"") ;;
|
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*)
|
||||
_ARGS+=("${arg}") ;;
|
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esac
|
||||
done
|
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NAME=$(eval "qp_create_ezfio_from_xyz ${_ARGS}")
|
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echo qp_create_ezfio_from_xyz "${_ARGS[@]}"
|
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NAME=$(qp_create_ezfio_from_xyz "${_ARGS[@]}")
|
||||
if [[ -d $NAME ]] ; then
|
||||
[[ -d $EZFIO_FILE ]] && ezfio unset_file
|
||||
ezfio set_file $NAME
|
||||
else
|
||||
echo $NAME | more
|
||||
qp_create_ezfio_from_xyz -h | more
|
||||
fi
|
||||
unset _ARGS
|
||||
;;
|
||||
|
|
@ -74,12 +76,12 @@ function qp()
|
|||
|
||||
"set_mo_class")
|
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shift
|
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qp_set_mo_class "$@" -- ${EZFIO_FILE}
|
||||
qp_set_mo_class "$@" -- ${EZFIO_FILE}
|
||||
;;
|
||||
|
||||
"edit")
|
||||
shift
|
||||
qp_edit "$@" -- ${EZFIO_FILE}
|
||||
qp_edit "$@" -- ${EZFIO_FILE}
|
||||
;;
|
||||
|
||||
"run")
|
||||
|
|
@ -113,7 +115,7 @@ function qp()
|
|||
}
|
||||
PS1="\$(_check_ezfio)\n$PS1"
|
||||
;;
|
||||
|
||||
|
||||
"plugins")
|
||||
shift
|
||||
qp_plugins $@
|
||||
|
|
@ -128,7 +130,7 @@ function qp()
|
|||
_qp_usage
|
||||
;;
|
||||
esac
|
||||
|
||||
|
||||
}
|
||||
|
||||
|
||||
|
|
@ -144,7 +146,7 @@ function _get_basis_sets () {
|
|||
|
||||
|
||||
|
||||
_Complete()
|
||||
_qp_Complete()
|
||||
{
|
||||
local cur
|
||||
|
||||
|
|
@ -211,7 +213,7 @@ _Complete()
|
|||
uninstall)
|
||||
COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) )
|
||||
return 0;;
|
||||
create)
|
||||
create)
|
||||
COMPREPLY=( $(compgen -W "-n " -- $cur ) )
|
||||
return 0;;
|
||||
*)
|
||||
|
|
@ -258,7 +260,7 @@ _Complete()
|
|||
return 0
|
||||
;;
|
||||
set|has|get)
|
||||
COMPREPLY=( $(compgen -W "$(cd ${EZFIO_FILE} ; \ls -d */ | sed 's|/||g')" -- $cur ) )
|
||||
COMPREPLY=( $(compgen -d "$(cd ${EZFIO_FILE} ; \ls -d */ | sed 's|/||g')" -- $cur ) )
|
||||
return 0
|
||||
;;
|
||||
edit)
|
||||
|
|
@ -278,7 +280,7 @@ _Complete()
|
|||
|
||||
case "${prev}" in
|
||||
set_file)
|
||||
COMPREPLY=( $(compgen -W "$(\ls -d */ | sed 's|/||g')" -- ${cur} ) )
|
||||
COMPREPLY=( $(compgen -W "$(for i in ./* ; do [[ -f ${i}/ezfio/.version ]] && echo $i ; done)" -- ${cur} ) )
|
||||
return 0
|
||||
;;
|
||||
*)
|
||||
|
|
@ -290,4 +292,4 @@ _Complete()
|
|||
fi
|
||||
}
|
||||
|
||||
complete -F _Complete qp
|
||||
complete -F _qp_Complete qp
|
||||
|
|
|
|||
|
|
@ -98,10 +98,11 @@ def main(arguments):
|
|||
l_result = [f for f in os.listdir(QP_PLUGINS) if f not in [".gitignore", "local"]]
|
||||
|
||||
else:
|
||||
# Search in src all directories with a NEED file
|
||||
# Search in QP_PLUGINS all directories with a NEED file
|
||||
l_tmp = [dirname for (dirname, _, filenames) in \
|
||||
os.walk(QP_PLUGINS, followlinks=False) \
|
||||
for f in filenames if f == 'NEED']
|
||||
for f in filenames if f == 'NEED' and \
|
||||
"IRPF90_temp" not in dirname]
|
||||
|
||||
# Find directories which contain modules
|
||||
l_tmp = [os.path.split(f) for f in l_tmp]
|
||||
|
|
|
|||
|
|
@ -84,7 +84,7 @@ if [[ $NPROC -gt 1 ]] ; then
|
|||
done
|
||||
echo "Starting slaves"
|
||||
srun -n $((${SLURM_NTASKS}-1)) \
|
||||
qp_run -slave $PROG $INPUT > $INPUT.slaves.out
|
||||
qp_run --slave $PROG $INPUT > $INPUT.slaves.out
|
||||
fi
|
||||
wait
|
||||
|
||||
|
|
|
|||
|
|
@ -116,6 +116,11 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
|||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||
type(selection_buffer) :: b
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
|
||||
|
||||
|
||||
if (N_det < max(10,N_states)) then
|
||||
pt2=0.d0
|
||||
|
|
|
|||
|
|
@ -26,6 +26,8 @@ subroutine run_selection_slave(thread,iproc,energy)
|
|||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F
|
||||
PROVIDE psi_selectors_coef_transp psi_det_sorted
|
||||
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
|
|
|
|||
|
|
@ -3,23 +3,9 @@ use bitmasks
|
|||
BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Weights in the state-average calculation of the density matrix
|
||||
! Weights used in the selection criterion
|
||||
END_DOC
|
||||
logical :: exists
|
||||
|
||||
selection_weight(:) = 1.d0
|
||||
if (used_weight == 0) then
|
||||
selection_weight(:) = c0_weight(:)
|
||||
else if (used_weight == 1) then
|
||||
selection_weight(:) = 1./N_states
|
||||
else
|
||||
call ezfio_has_determinants_state_average_weight(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_state_average_weight(selection_weight)
|
||||
endif
|
||||
endif
|
||||
selection_weight(:) = selection_weight(:)+1.d-31
|
||||
selection_weight(:) = selection_weight(:)/(sum(selection_weight(:)))
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
@ -171,9 +157,25 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
|
||||
rss = memory_of_int( (8*N_int+5)*N_det + N_det_alpha_unique + 4*N_int*N_det_selectors)
|
||||
rss += memory_of_double(mo_num*mo_num*(N_states+1))
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp
|
||||
|
||||
rss = memory_of_double( &
|
||||
N_int*2*N_det & ! preinteresting_det
|
||||
+ N_int*2*N_det & ! fullminilist
|
||||
+ N_int*2*N_det_selectors & ! minilist
|
||||
+ N_states*mo_num*mo_num & ! mat
|
||||
) + memory_of_int( &
|
||||
+ (N_det+1)*2 & ! preinteresting, prefullinteresting,
|
||||
+ (N_det+1)*2 & ! interesting, fullinteresting
|
||||
+ mo_num*mo_num/2 & ! banned
|
||||
+ mo_num/2 & ! bannedOrb
|
||||
)
|
||||
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
allocate (preinteresting_det(N_int,2,N_det))
|
||||
|
||||
monoAdo = .true.
|
||||
|
|
@ -200,11 +202,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
allocate (indices(N_det), &
|
||||
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order
|
||||
|
||||
k=1
|
||||
do i=1,N_det_alpha_unique
|
||||
call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
|
||||
|
|
@ -561,11 +558,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
|
||||
norm(istate) = norm(istate) + coef * coef
|
||||
|
||||
if (h0_type == "Variance") then
|
||||
sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
|
||||
else
|
||||
! if (h0_type == "Variance") then
|
||||
! sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
|
||||
! else
|
||||
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
|
||||
endif
|
||||
! endif
|
||||
end do
|
||||
|
||||
if(sum_e_pert <= buf%mini) then
|
||||
|
|
@ -590,7 +587,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
|||
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
|
||||
integer(bit_kind) :: phasemask(N_int,2)
|
||||
|
||||
PROVIDE psi_selectors_coef_transp
|
||||
PROVIDE psi_selectors_coef_transp psi_det_sorted
|
||||
mat = 0d0
|
||||
|
||||
do i=1,N_int
|
||||
|
|
|
|||
|
|
@ -36,9 +36,9 @@ default: True
|
|||
|
||||
[used_weight]
|
||||
type: integer
|
||||
doc: 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
|
||||
doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0
|
||||
default: 1
|
||||
|
||||
[threshold_generators]
|
||||
type: Threshold
|
||||
|
|
|
|||
|
|
@ -5,7 +5,7 @@ source $QP_ROOT/quantum_package.rc
|
|||
|
||||
|
||||
function run() {
|
||||
thresh=1.e-8
|
||||
thresh=1.e-9
|
||||
test_exe scf || skip
|
||||
qp set_file $1
|
||||
qp edit --check
|
||||
|
|
@ -21,7 +21,7 @@ function run() {
|
|||
}
|
||||
|
||||
@test "SO" { # 0.539000
|
||||
run so.ezfio -25.7175263371942
|
||||
run so.ezfio -25.7175126082701
|
||||
}
|
||||
|
||||
@test "HCO" { # 0.636700
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@ default: 0.0001
|
|||
type: Normalized_float
|
||||
doc: Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.005
|
||||
default: 0.002
|
||||
|
||||
[correlation_energy_ratio_max]
|
||||
type: Normalized_float
|
||||
|
|
@ -24,9 +24,4 @@ doc: The selection process stops at a fixed correlation ratio (useful for gettin
|
|||
interface: ezfio,provider,ocaml
|
||||
default: 1.00
|
||||
|
||||
[h0_type]
|
||||
type: Perturbation
|
||||
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric | Variance | SOP ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: EN
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,12 @@
|
|||
BEGIN_PROVIDER [ character*32,h0_type ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Type of zeroth-order Hamiltonian
|
||||
END_DOC
|
||||
if (s2_eig) then
|
||||
h0_type = 'SOP'
|
||||
else
|
||||
h0_type = 'EN'
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue