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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00

merged the threshold_sav

This commit is contained in:
Emmanuel Giner 2021-12-17 18:32:35 +01:00
commit 043543bc15
52 changed files with 1071 additions and 357 deletions

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@ -2,9 +2,9 @@
Installation
============
The |qp| can be downloaded on GitHub as an `archive
<https://github.com/LCPQ/quantum_package/releases/latest>`_ or as a `git
repository <https://github.com/LCPQ/quantum_package>`_.
|qp| can be downloaded on GitHub as an `archive
<https://github.com/QuantumPackage/qp2/releases>`_ or as a `git
repository <https://github.com/QuantumPackage/qp2>`_.
.. code:: bash
@ -19,16 +19,16 @@ Before anything, go into your :file:`quantum_package` directory and run
This script will create the :file:`quantum_package.rc` bash script, which
sets all the environment variables required for the normal operation of the
*Quantum Package*. It will also initialize the git submodules that are
sets all the environment variables required for the normal operation of
|qp|. It will also initialize the git submodules that are
required, and tell you which external dependencies are missing and need to be
installed. The required dependencies are located in the
`external/qp2-dependencies` directory, such that once QP is configured the
`external/qp2-dependencies` directory, such that once |qp| is configured the
internet connection is not needed any more.
When all dependencies have been installed, (the :command:`configure` will
inform you) source the :file:`quantum_package.rc` in order to load all
environment variables and compile the |QP|.
inform you what is missing) source the :file:`quantum_package.rc` in order to
load all environment variables and compile |QP|.
Now all the requirements are met, you can compile the programs using
@ -37,6 +37,15 @@ Now all the requirements are met, you can compile the programs using
make
Installation of dependencies via a Conda environment
====================================================
.. code:: bash
conda env create -f qp2.yml
Requirements
============
@ -64,8 +73,8 @@ architecture. Modify it if needed, and run :command:`configure` with
.. code:: bash
cp ./config/gfortran.example config/gfortran.cfg
./configure -c config/gfortran.cfg
cp ./config/gfortran.example config/gfortran_avx.cfg
./configure -c config/gfortran_avx.cfg
.. note::
@ -86,45 +95,33 @@ The command is to be used as follows:
.. code:: bash
./configure --install=<package>
./configure -i <package>
The following packages are supported by the :command:`configure` installer:
* ninja
* irpf90
* zeromq
* f77zmq
* gmp
* ocaml (:math:`\approx` 5 minutes)
* ezfio
* docopt
* resultsFile
* bats
* zlib
Example:
.. code:: bash
./configure -i ezfio
./configure -i ninja
.. note::
When installing the ocaml package, you will be asked the location of where
it should be installed. A safe option is to enter the path proposed by the
|QP|:
QP>> Please install it here: /your_quantum_package_directory/bin
So just enter the proposition of the |QP| and press enter.
If the :command:`configure` executable fails to install a specific dependency
-----------------------------------------------------------------------------
If the :command:`configure` executable does not succeed to install a specific
dependency, there are some proposition of how to download and install the
minimal dependencies to compile and use the |QP|.
If the :command:`configure` executable does not succeed in installing a specific
dependency, you should try to install the dependency on your system by yourself.
Before doing anything below, try to install the packages with your package manager
(:command:`apt`, :command:`yum`, etc).
@ -149,11 +146,11 @@ IRPF90
*IRPF90* is a Fortran code generator for programming using the Implicit Reference
to Parameters (IRP) method.
If you have *pip* for Python2, you can do
If you have *pip* for Python2, you can do
.. code:: bash
python2 -m pip install --user irpf90
python3 -m pip install --user irpf90
Otherwise,
@ -262,53 +259,6 @@ With Debian or Ubuntu, you can use
sudo apt install libgmp-dev
libcap
------
Libcap is a library for getting and setting POSIX.1e draft 15 capabilities.
* Download the latest version of libcap here:
`<https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz>`_
and move it in the :file:`${QP_ROOT}/external` directory
* Extract the archive, go into the :file:`libcap-*/libcap` directory and run
the following command
.. code:: bash
prefix=$QP_ROOT make install
With Debian or Ubuntu, you can use
.. code:: bash
sudo apt install libcap-dev
Bubblewrap
----------
Bubblewrap is an unprivileged sandboxing tool.
* Download Bubblewrap here:
`<https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz>`_
and move it in the :file:`${QP_ROOT}/external` directory
* Extract the archive, go into the :file:`bubblewrap-*` directory and run
the following commands
.. code:: bash
./configure --prefix=$QP_ROOT && make -j 8
make install-exec-am
With Debian or Ubuntu, you can use
.. code:: bash
sudo apt install bubblewrap
OCaml
@ -327,7 +277,7 @@ OCaml
`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
and move it in the :file:`${QP_ROOT}/external` directory
* If you use OCaml only with the |qp|, you can install the OPAM directory
* If you use OCaml only with |qp|, you can install the OPAM directory
containing the compiler and all the installed libraries in the
:file:`${QP_ROOT}/external` directory as
@ -352,14 +302,14 @@ OCaml
.. code:: bash
opam init --comp=4.07.1
opam init --comp=4.11.1
eval `${QP_ROOT}/bin/opam env`
If the installation fails because of bwrap, you can initialize opam using:
.. code:: bash
opam init --disable-sandboxing --comp=4.07.1
opam init --disable-sandboxing --comp=4.11.1
eval `${QP_ROOT}/bin/opam env`
* Install the required external OCaml libraries
@ -369,17 +319,6 @@ OCaml
opam install ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt
EZFIO
-----
*EZFIO* is the Easy Fortran Input/Output library generator.
* Download EZFIO here : `<https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz>`_ and move
the downloaded archive in the :file:`${QP_ROOT}/external` directory
* Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio`
Docopt
------
@ -406,7 +345,7 @@ resultsFile
*resultsFile* is a Python package to extract data from output files of quantum chemistry
codes.
If you have *pip* for Python3, you can do
If you have *pip* for Python3, you can do
.. code:: bash
@ -414,3 +353,4 @@ If you have *pip* for Python3, you can do

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@ -31,6 +31,7 @@
- Fixed bug in molden (Au -> Angs)
- Fixed bug with non-contiguous MOs in active space and deleter MOs
- Complete network-free installation
- Fixed bug in selection when computing full PT2
*** User interface
@ -58,6 +59,7 @@
symmetry in matrices
- qp_export_as_tgz exports also plugin codes
- Added a basis module containing basis set information
- Added qp_run truncate_wf
*** Code
@ -85,7 +87,7 @@
- Using Intel IPP for sorting when using Intel compiler
- Removed parallelism in sorting
- Compute banned_excitations from exchange integrals to accelerate with local MOs

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@ -195,48 +195,52 @@ def write_ezfio(res, filename):
# P a r s i n g #
# ~#~#~#~#~#~#~ #
inucl = {}
for i, a in enumerate(res.geometry):
inucl[a.coord] = i
nbasis = 0
nucl_center = []
nucl_index = []
curr_center = -1
nucl_shell_num = []
ang_mom = []
nshell = 0
shell_prim_index = [1]
nshell_tot = 0
shell_index = []
shell_prim_num = []
for b in res.basis:
s = b.sym
if str.count(s, "y") + str.count(s, "x") == 0:
c = b.center
c = inucl[b.center]
nshell += 1
nshell_tot += 1
if c != curr_center:
curr_center = c
nucl_center.append(nbasis+1)
nucl_shell_num.append(nshell)
nshell = 0
nbasis += 1
nucl_index.append(c+1)
coefficient += b.coef[:len(b.prim)]
exponent += [p.expo for p in b.prim]
ang_mom.append(str.count(s, "z"))
shell_prim_index.append(len(exponent)+1)
shell_prim_num.append(len(b.prim))
nucl_shell_num.append(nshell+1)
nucl_shell_num = nucl_shell_num[1:]
shell_index += [nshell_tot+1] * len(b.prim)
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_basis_basis("Read from ResultsFile")
ezfio.set_basis_basis_nucleus_index(nucl_center)
ezfio.set_basis_prim_num(len(coefficient))
ezfio.set_basis_shell_num(len(ang_mom))
ezfio.set_basis_basis_nucleus_index(nucl_index)
ezfio.set_basis_prim_num(len(coefficient))
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
ezfio.set_basis_prim_coef(coefficient)
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_shell_prim_num(shell_prim_num)
ezfio.set_basis_shell_prim_index(shell_prim_index)
ezfio.set_basis_shell_index(shell_index)
print("OK")
@ -289,12 +293,17 @@ def write_ezfio(res, filename):
for i in range(mo_num):
energies.append(MOs[i].eigenvalue)
OccNum = []
if res.occ_num is not None:
OccNum = []
for i in MOindices:
OccNum.append(res.occ_num[MO_type][i])
else:
for i in range(res.num_beta):
OccNum.append(2.)
for i in range(res.num_beta,res.num_alpha):
OccNum.append(1.)
while len(OccNum) < mo_num:
while len(OccNum) < mo_num:
OccNum.append(0.)
MoMatrix = []
@ -317,8 +326,9 @@ def write_ezfio(res, filename):
# ~#~#~#~#~ #
ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix)
ezfio.set_mo_basis_mo_occ(OccNum)
print("OK")

83
bin/qp_gaussian Executable file
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@ -0,0 +1,83 @@
#!/usr/bin/env python3
#
"""
Runs a Quantum Package calculation using a Gaussian input file.
Usage:
qp_gaussian INPUT
"""
# Requires pymatgen (https://pymatgen.org/)
# pip install pymatgen
import os
import sys
import os.path
try:
import qp_path
except ImportError:
print("source quantum_package.rc")
from docopt import docopt
import pymatgen
from pymatgen.io.gaussian import GaussianInput
def main(arguments):
filename = arguments["INPUT"]
with open(filename,'r') as f:
text = f.read()
in_file = GaussianInput.from_string(text)
d = in_file.as_dict()
charge = ("%d"%(d["charge"])).replace('-','m')
basis = d["basis_set"]
mult = d["spin_multiplicity"]
natoms = len(d["molecule"]["sites"])
with open("g09.xyz","w") as f:
f.write("%d\n"%natoms)
f.write("%s\n"%d["title"])
f.write("%s\n"%in_file.get_cart_coords())
if basis is None:
print("Basis set not found. Use '/' before basis set")
sys.exit(1)
command = f"rm -rf g09.ezfio"
os.system(command)
command = f"qp_create_ezfio -c {charge} -m {mult} g09.xyz -b {basis} -o g09.ezfio"
os.system(command)
command = f"rm -rf g09.xyz"
os.system(command)
command = f"qp_run scf g09.ezfio"
os.system(command)
command = f"qp_set_frozen_core g09.ezfio"
os.system(command)
if d["functional"] == "FCI":
command = f"qp_run fci g09.ezfio"
elif d["functional"] == "CIS":
command = f"qp_run cis g09.ezfio"
elif d["functional"] == "CISD":
command = f"qp_run cisd g09.ezfio"
os.system(command)
if __name__ == '__main__':
ARGUMENTS = docopt(__doc__)
main(ARGUMENTS)

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@ -13,7 +13,7 @@
FC : gfortran -g -ffree-line-length-none -I . -fPIC
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
# Global options
################
@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
FCFLAGS : -Ofast
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
FCFLAGS : -Ofast
# Debugging flags
#################
@ -58,5 +58,5 @@ FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurpris
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp
IRPF90_FLAGS : --openmp

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@ -13,7 +13,7 @@
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
# Global options
################
@ -42,7 +42,7 @@ FCFLAGS : -Ofast -mavx
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
FCFLAGS : -Ofast
# Debugging flags
#################
@ -51,12 +51,12 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp
IRPF90_FLAGS : --openmp

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@ -13,7 +13,7 @@
FC : gfortran -g -ffree-line-length-none -I . -fPIC
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
# Global options
################
@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
FCFLAGS : -Ofast
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
FCFLAGS : -Ofast
# Debugging flags
#################
@ -59,5 +59,5 @@ FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurpris
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp
IRPF90_FLAGS : --openmp

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@ -13,7 +13,7 @@
FC : mpif90 -ffree-line-length-none -I . -g -fPIC
LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED
# Global options
################
@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -msse4.2
FCFLAGS : -Ofast -msse4.2
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast -msse4.2
FCFLAGS : -Ofast -msse4.2
# Debugging flags
#################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast -msse4.2
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################

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@ -9,7 +9,7 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
# Global options
################

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@ -9,7 +9,7 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_NESTED
# Global options
################

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@ -9,7 +9,7 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
# Global options
################

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@ -9,7 +9,7 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
# Global options
################

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@ -9,7 +9,7 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_NESTED
# Global options
################

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@ -9,7 +9,7 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64 -DINTEL
IRPF90_FLAGS : --ninja --align=64 -DINTEL -DSET_NESTED
# Global options
################

63
config/ifort_2021_avx.cfg Normal file
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@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

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@ -0,0 +1,64 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -march=corei7 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

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@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

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@ -0,0 +1,64 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : mpiifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

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@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -qmkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=64 -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -xHost -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

View File

@ -1,66 +0,0 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

63
configure vendored
View File

@ -3,8 +3,6 @@
# Quantum Package configuration script
#
TEMP=$(getopt -o d:c:i:h -l download:,config:,install:,help -n $0 -- "$@") || exit 1
eval set -- "$TEMP"
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
echo "QP_ROOT="$QP_ROOT
@ -24,17 +22,17 @@ function help()
Quantum Package configuration script.
Usage:
$(basename $0) -c <file> | --config=<file>
$(basename $0) -h | --help
$(basename $0) -i <package> | --install=<package>
$(basename $0) -c <file>
$(basename $0) -h
$(basename $0) -i <package>
Options:
-c, --config=<file> Define a COMPILATION configuration file,
in "${QP_ROOT}/config/".
-h, --help Print the HELP message
-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
no support will be provided for the installation of
dependencies.
-c <file> Define a COMPILATION configuration file,
in "${QP_ROOT}/config/".
-h Print the HELP message
-i <package> INSTALL <package>. Use at your OWN RISK:
no support will be provided for the installation of
dependencies.
Example:
./$(basename $0) -c config/gfortran.cfg
@ -68,32 +66,31 @@ function execute () {
}
PACKAGES=""
echo $@
while true ; do
case "$1" in
-c|--config)
case "$2" in
while getopts "d:c:i:h" c ; do
case "$c" in
c)
case "$OPTARG" in
"") help ; break;;
*) if [[ -f $2 ]] ; then
CONFIG="$2"
*) if [[ -f $OPTARG ]] ; then
CONFIG="$OPTARG"
else
error "error: configuration file $2 not found."
error "error: configuration file $OPTARG not found."
exit 1
fi
esac
shift 2;;
-i|--install)
case "$2" in
esac;;
i)
case "$OPTARG" in
"") help ; break;;
*) PACKAGES="${PACKAGE} $2"
esac
shift 2;;
-h|-help|--help)
*) PACKAGES="${PACKAGE} $OPTARG"
esac;;
h)
help
exit 0;;
--) shift ; break ;;
*)
error $(basename $0)": unknown option $1, try --help"
error $(basename $0)": unknown option $c, try --help"
exit 2;;
esac
done
@ -226,13 +223,11 @@ EOF
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file qp2-dependencies/f77_zmq-4.2.5.tar.gz
cd f77_zmq-*
tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.2.tar.gz
cd f77-zmq-*
./configure --prefix=\$QP_ROOT
export ZMQ_H="\$QP_ROOT"/include/zmq.h
make
cp libf77zmq.a "\${QP_ROOT}"/lib
cp libf77zmq.so "\${QP_ROOT}"/lib
cp f77_zmq_free.h "\${QP_ROOT}"/include
make && make check && make install
EOF

View File

@ -585,12 +585,16 @@ let run ?o b au c d m p cart xyz_file =
let shell_prim_num =
list_map List.length lc
in
let shell_prim_idx =
let shell_idx =
let rec make_list n accu = function
| 0 -> accu
| i -> make_list n (n :: accu) (i-1)
in
let rec aux count accu = function
| [] -> List.rev accu
| l::rest ->
let newcount = count+(List.length l) in
aux newcount (count::accu) rest
let new_l = make_list count accu (List.length l) in
aux (count+1) new_l rest
in
aux 1 [] lc
in
@ -602,20 +606,12 @@ let run ?o b au c d m p cart xyz_file =
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_num);
Ezfio.set_basis_shell_ang_mom (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ;
Ezfio.set_basis_shell_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:shell_idx) ;
Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |]
~data:(
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|> List.fold_left (fun accu i ->
match accu with
| [] -> []
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((h+1,i)::(h+1,j)::rest)
) [(0,0)]
|> List.rev
|> List.map fst
)) ;
~rank:1 ~dim:[| shell_num |]
~data:( list_map (fun (_,n) -> Nucl_number.to_int n) basis)
) ;
Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |]
~data:(

View File

@ -0,0 +1,175 @@
program check_omp_v2
use omp_lib
implicit none
integer :: accu, accu2
integer :: s, n_setting
logical :: verbose, test_versions
logical, allocatable :: is_working(:)
verbose = .False.
test_versions = .True.
n_setting = 4
allocate(is_working(n_setting))
is_working = .False.
! set the number of threads
call omp_set_num_threads(2)
do s = 1, n_setting
accu = 0
accu2 = 0
call omp_set_max_active_levels(1)
call omp_set_nested(.False.)
if (s==1) then
!call set_multiple_levels_omp()
cycle
elseif (s==2) then
call omp_set_max_active_levels(5)
elseif (s==3) then
call omp_set_nested(.True.)
else
call omp_set_nested(.True.)
call omp_set_max_active_levels(5)
endif
! Level 1
!$OMP PARALLEL
if (verbose) then
print*,'Num threads level 1:',omp_get_num_threads()
endif
! Level 2
!$OMP PARALLEL
if (verbose) then
print*,'Num threads level 2:',omp_get_num_threads()
endif
! Level 3
!$OMP PARALLEL
if (verbose) then
print*,'Num threads level 3:',omp_get_num_threads()
endif
call check_omp_in_subroutine(accu2)
! Level 4
!$OMP PARALLEL
if (verbose) then
print*,'Num threads level 4:',omp_get_num_threads()
endif
!$OMP ATOMIC
accu = accu + 1
!$OMP END ATOMIC
!$OMP END PARALLEL
!$OMP END PARALLEL
!$OMP END PARALLEL
!$OMP END PARALLEL
if (verbose) then
print*,'Setting:',s,'accu=',accu
print*,'Setting:',s,'accu2=',accu2
endif
if (accu == 16 .and. accu2 == 16) then
is_working(s) = .True.
endif
enddo
if (verbose) then
if (is_working(2)) then
print*,'The parallelization works on 4 levels with:'
print*,'call omp_set_max_active_levels(5)'
print*,''
print*,'Please use the irpf90 flags -DSET_MAX_ACT in qp2/config/${compiler_name}.cfg'
elseif (is_working(3)) then
print*,'The parallelization works on 4 levels with:'
print*,'call omp_set_nested(.True.)'
print*,''
print*,'Please use the irpf90 flag -DSET_NESTED in qp2/config/${compiler_name}.cfg'
elseif (is_working(4)) then
print*,'The parallelization works on 4 levels with:'
print*,'call omp_set_nested(.True.)'
print*,'+'
print*,'call omp_set_max_active_levels(5)'
print*,''
print*,'Please use the irpf90 flags -DSET_NESTED -DSET_MAX_ACT in qp2/config/${compiler_name}.cfg'
else
print*,'The parallelization on multiple levels does not work with:'
print*,'call omp_set_max_active_levels(5)'
print*,'or'
print*,'call omp_set_nested(.True.)'
print*,'or'
print*,'call omp_set_nested(.True.)'
print*,'+'
print*,'call omp_set_max_active_levels(5)'
print*,''
print*,'Try an other compiler and good luck...'
endif
! if (is_working(1)) then
! print*,''
! print*,'=========================================================='
! print*,'Your actual set up works for parallelization with 4 levels'
! print*,'=========================================================='
! print*,''
! else
! print*,''
! print*,'==================================================================='
! print*,'Your actual set up does not work for parallelization with 4 levels'
! print*,'Please look at the previous messages to understand the requirements'
! print*,'==================================================================='
! print*,''
! endif
endif
! List of working flags
if (test_versions) then
print*,'Tests:',is_working(2:4)
endif
! IRPF90_FLAGS
if (is_working(2)) then
print*,'-DSET_MAX_ACT'
elseif (is_working(3)) then
print*,'-DSET_NESTED'
elseif (is_working(4)) then
print*,'-DSET_MAX_ACT -DSET_NESTED'
else
print*,'ERROR'
endif
end
subroutine check_omp_in_subroutine(accu2)
implicit none
integer, intent(inout) :: accu2
!$OMP PARALLEL
!$OMP ATOMIC
accu2 = accu2 + 1
!$OMP END ATOMIC
!$OMP END PARALLEL
end

View File

@ -0,0 +1,19 @@
#!/bin/sh
# take one argument which is the compiler used
# return the required IRPF90_FLAGS for the $1 compiler
if [ -z "$1" ]
then
echo "Give the compiler in argument"
else
$1 --version > /dev/null \
&& $1 -O0 -fopenmp check_omp.f90 \
&& ./a.out | tail -n 1
# if there is an error or if the compiler is not found
$1 --version > /dev/null || echo 'compiler not found'
fi

30
scripts/verif_omp/study_omp.sh Executable file
View File

@ -0,0 +1,30 @@
#!/bin/sh
# list of compilers
list_comp="ifort gfortran-7 gfortran-8 gfortran-9"
# file to store the results
FILE=results.dat
touch $FILE
rm $FILE
# Comments
echo "1: omp_set_max_active_levels(5)" >> $FILE
echo "2: omp_set_nested(.True.)" >> $FILE
echo "3: 1 + 2" >> $FILE
echo "" >> $FILE
echo "1 2 3" >> $FILE
# loop on the comp
for comp in $list_comp
do
$comp --version > /dev/null \
&& $comp -O0 -fopenmp check_omp.f90 \
&& echo $(./a.out | grep "Tests:" | cut -d ":" -f2- ) $(echo " : ") $($comp --version | head -n 1) >> $FILE
done
# Display
cat $FILE

View File

@ -0,0 +1,49 @@
#!/bin/bash
# Compiler
COMP=$1
# Path to file.cfg
config_PATH="../../config/"
END="*.cfg"
CONFIG="/config/"
#LIST=${config_PATH}${COMP}${END} # without ${QP_ROOT}
LIST=${QP_ROOT}${CONFIG}${COMP}${END}
if [ -z "$1" ]
then
echo "Give the compiler in argument"
else
# List of the config files for the compiler
#list_files=$(ls ../../config/$comp*.cfg) #does not give the right list
list_files=${LIST}
echo "Files that will be modified:"
echo $list_files
# Flags that must be added
FLAGS=$(./check_required_setup.sh $COMP)
# Add the flags
for file in $list_files
do
echo $file
BASE="IRPF90_FLAGS : --ninja"
ACTUAL=$(grep "$BASE" $file)
# To have only one time each flag
grep " -DSET_MAX_ACT" $file && ${ACTUAL/" -DSET_MAX"/""}
grep " -DSET_NESTED" $file && ${ACTUAL/" -DSET_NESTED"/""}
SPACE=" "
NEW=${ACTUAL}${SPACE}${FLAGS}
# Debug
#echo ${NEW}
sed "s/${ACTUAL}/${NEW}/" $file
# -i # to change the files
done
fi

View File

@ -21,6 +21,21 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ]
implicit none
BEGIN_DOC
! Index of the shell to which the AO corresponds
END_DOC
integer :: i, j, k, n
k=1
do i=1,shell_num
ao_first_of_shell(i) = k
n = shell_ang_mom(i)+1
k = k+(n*(n+1))/2
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]

View File

@ -28,6 +28,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals, (ao_num,ao_num)]
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
use omp_lib
implicit none
BEGIN_DOC
! Local pseudo-potential
@ -42,7 +43,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
double precision :: wall_1, wall_2, wall_0
integer :: thread_num
integer :: omp_get_thread_num
double precision :: c
double precision :: Z
@ -158,6 +158,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_non_local, (ao_num,ao_num)]
use omp_lib
implicit none
BEGIN_DOC
! Non-local pseudo-potential
@ -169,7 +170,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,m
double precision :: Vloc, Vpseudo
integer :: omp_get_thread_num
double precision :: wall_1, wall_2, wall_0
integer :: thread_num

View File

@ -37,16 +37,16 @@ doc: Number of primitives in a shell
size: (basis.shell_num)
interface: ezfio, provider
[shell_prim_index]
[shell_index]
type: integer
doc: Max number of primitives in a shell
size: (basis.shell_num)
doc: Index of the shell for each primitive
size: (basis.prim_num)
interface: ezfio, provider
[basis_nucleus_index]
type: integer
doc: Index of the nucleus on which the shell is centered
size: (nuclei.nucl_num)
doc: Nucleus on which the shell is centered
size: (basis.shell_num)
interface: ezfio, provider
[prim_normalization_factor]

View File

@ -30,8 +30,10 @@ BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
powA(3) = 0
norm = 0.d0
do k=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
do j=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
do k=1, prim_num
if (shell_index(k) /= i) cycle
do j=1, prim_num
if (shell_index(j) /= i) cycle
call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), &
powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k)
@ -91,7 +93,8 @@ BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
powA(2) = 0
powA(3) = 0
do k=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
do k=1, prim_num
if (shell_index(k) /= i) cycle
call overlap_gaussian_xyz(C_A,C_A,prim_expo(k),prim_expo(k), &
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
prim_normalization_factor(k) = 1.d0/dsqrt(norm)

View File

@ -117,7 +117,6 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, intent(in) :: N_in
! integer, intent(inout) :: N_in
double precision, intent(in) :: relative_error, E(N_states)
type(pt2_type), intent(inout) :: pt2_data, pt2_data_err
!
@ -288,7 +287,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
call write_int(6,nproc_target,'Number of threads for PT2')
call write_double(6,mem,'Memory (Gb)')
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
print '(A)', '========== ======================= ===================== ===================== ==========='
@ -315,14 +314,14 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
call omp_set_max_active_levels(8)
call set_multiple_levels_omp(.True.)
print '(A)', '========== ======================= ===================== ===================== ==========='
do k=1,N_states
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
enddo
SOFT_TOUCH pt2_overlap
do k=1,N_states
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
enddo
SOFT_TOUCH pt2_overlap
enddo
FREE pt2_stoch_istate
@ -576,11 +575,11 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
endif
do i=1,n_tasks
if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
print*,'PB !!!'
print*,'If you see this, send a bug report with the following content'
print*,irp_here
print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
stop -1
print*,'PB !!!'
print*,'If you see this, send a bug report with the following content'
print*,irp_here
print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
stop -1
endif
call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
f(index(i)) -= 1

View File

@ -31,12 +31,11 @@ subroutine run_pt2_slave(thread,iproc,energy)
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc
call run_pt2_slave_large(thread,iproc,energy)
! if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then
! call run_pt2_slave_large(thread,iproc,energy)
! else
! call run_pt2_slave_small(thread,iproc,energy)
! endif
if (N_det > 100000 ) then
call run_pt2_slave_large(thread,iproc,energy)
else
call run_pt2_slave_small(thread,iproc,energy)
endif
end
subroutine run_pt2_slave_small(thread,iproc,energy)
@ -67,7 +66,6 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
double precision, external :: memory_of_double, memory_of_int
integer :: bsize ! Size of selection buffers
! logical :: sending
allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
@ -85,7 +83,6 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
buffer_ready = .False.
n_tasks = 1
! sending = .False.
done = .False.
do while (.not.done)
@ -119,14 +116,13 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
do k=1,n_tasks
call pt2_alloc(pt2_data(k),N_states)
b%cur = 0
!double precision :: time2
!call wall_time(time2)
double precision :: time2
call wall_time(time2)
call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
!call wall_time(time1)
!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
call wall_time(time1)
! print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
enddo
call wall_time(time1)
!print *, '-->', i_generator(1), time1-time0, n_tasks
integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
@ -164,6 +160,11 @@ end subroutine
subroutine run_pt2_slave_large(thread,iproc,energy)
use selection_types
use f77_zmq
BEGIN_DOC
! This subroutine can miss important determinants when the PT2 is completely
! computed. It should be called only for large workloads where the PT2 is
! interrupted before the end
END_DOC
implicit none
double precision, intent(in) :: energy(N_states_diag)
@ -234,30 +235,28 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
ASSERT (b%N == bsize)
endif
double precision :: time0, time1
call wall_time(time0)
call pt2_alloc(pt2_data,N_states)
b%cur = 0
call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
call wall_time(time1)
integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
done = .true.
endif
call sort_selection_buffer(b)
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
call omp_set_lock(global_selection_buffer_lock)
global_selection_buffer%mini = b%mini
call merge_selection_buffers(b,global_selection_buffer)
b%cur=0
call omp_unset_lock(global_selection_buffer_lock)
if ( iproc == 1 ) then
if ( iproc == 1 .or. i_generator < 100 .or. done) then
call omp_set_lock(global_selection_buffer_lock)
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
global_selection_buffer%cur = 0
call omp_unset_lock(global_selection_buffer_lock)
else
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
endif

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@ -60,6 +60,7 @@ subroutine add_to_selection_buffer(b, det, val)
b%val(b%cur) = val
if(b%cur == size(b%val)) then
call sort_selection_buffer(b)
b%cur = b%cur-1
end if
end if
end subroutine
@ -86,8 +87,8 @@ subroutine merge_selection_buffers(b1, b2)
double precision :: rss
double precision, external :: memory_of_double
sze = max(size(b1%val), size(b2%val))
rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
call check_mem(rss,irp_here)
! rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
! call check_mem(rss,irp_here)
allocate(val(sze), detmp(N_int, 2, sze))
i1=1
i2=1
@ -144,8 +145,8 @@ subroutine sort_selection_buffer(b)
double precision :: rss
double precision, external :: memory_of_double, memory_of_int
rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
call check_mem(rss,irp_here)
! rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
! call check_mem(rss,irp_here)
allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))
do i=1,b%cur
iorder(i) = i
@ -225,14 +226,14 @@ subroutine make_selection_buffer_s2(b)
endif
dup = .True.
do k=1,N_int
if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) &
.or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) .or. &
(tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
dup = .False.
exit
endif
enddo
if (dup) then
val(i) = max(val(i), val(j))
val(i) = min(val(i), val(j))
duplicate(j) = .True.
endif
j+=1
@ -282,9 +283,6 @@ subroutine make_selection_buffer_s2(b)
call configuration_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
n_d = n_d + sze
if (n_d > b%cur) then
! if (n_d - b%cur > b%cur - n_d + sze) then
! n_d = n_d - sze
! endif
exit
endif
enddo
@ -329,10 +327,11 @@ subroutine remove_duplicates_in_selection_buffer(b)
integer(bit_kind), allocatable :: tmp_array(:,:,:)
logical, allocatable :: duplicate(:)
n_d = b%cur
logical :: found_duplicates
double precision :: rss
double precision, external :: memory_of_double
n_d = b%cur
rss = (4*N_int+4)*memory_of_double(n_d)
call check_mem(rss,irp_here)

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@ -38,11 +38,11 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
dt = 8.d0 !* selection_factor
dt = 4.d0 !* selection_factor
do k=1,N_st
element = exp(dt*(pt2(k)/avg - 1.d0))
element = min(2.0d0 , element)
element = max(0.5d0 , element)
element = pt2(k) !exp(dt*(pt2(k)/avg - 1.d0))
! element = min(2.0d0 , element)
! element = max(0.5d0 , element)
pt2_match_weight(k) *= element
enddo
@ -50,9 +50,9 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
do k=1,N_st
element = exp(dt*(variance(k)/avg -1.d0))
element = min(2.0d0 , element)
element = max(0.5d0 , element)
element = variance(k) ! exp(dt*(variance(k)/avg -1.d0))
! element = min(2.0d0 , element)
! element = max(0.5d0 , element)
variance_match_weight(k) *= element
enddo
@ -62,6 +62,9 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
variance_match_weight(:) = 1.d0
endif
pt2_match_weight(:) = pt2_match_weight(:)/sum(pt2_match_weight(:))
variance_match_weight(:) = variance_match_weight(:)/sum(variance_match_weight(:))
threshold_davidson_pt2 = min(1.d-6, &
max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) )
@ -87,7 +90,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
selection_weight(1:N_states) = c0_weight(1:N_states)
case (2)
print *, 'Using pt2-matching weight in selection'
print *, 'Using PT2-matching weight in selection'
selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
@ -97,7 +100,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
print *, '# var weight ', real(variance_match_weight(:),4)
case (4)
print *, 'Using variance- and pt2-matching weights in selection'
print *, 'Using variance- and PT2-matching weights in selection'
selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states))
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
print *, '# var weight ', real(variance_match_weight(:),4)
@ -112,7 +115,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
selection_weight(1:N_states) = c0_weight(1:N_states)
case (7)
print *, 'Input weights multiplied by variance- and pt2-matching'
print *, 'Input weights multiplied by variance- and PT2-matching'
selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states)
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
print *, '# var weight ', real(variance_match_weight(:),4)
@ -128,6 +131,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
print *, '# var weight ', real(variance_match_weight(:),4)
end select
selection_weight(:) = selection_weight(:)/sum(selection_weight(:))
print *, '# Total weight ', real(selection_weight(:),4)
END_PROVIDER

View File

@ -4,7 +4,7 @@ subroutine run_slave_cipsi
! Helper program for distributed parallelism
END_DOC
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
distributed_davidson = .False.
read_wf = .False.
SOFT_TOUCH read_wf distributed_davidson
@ -171,9 +171,9 @@ subroutine run_slave_main
call write_double(6,(t1-t0),'Broadcast time')
!---
call omp_set_max_active_levels(8)
call set_multiple_levels_omp(.True.)
call davidson_slave_tcp(0)
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
print *, mpi_rank, ': Davidson done'
!---
@ -311,7 +311,7 @@ subroutine run_slave_main
if (mpi_master) then
print *, 'Running PT2'
endif
!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target)
i = omp_get_thread_num()
call run_pt2_slave(0,i,pt2_e0_denominator)
!$OMP END PARALLEL

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@ -5,4 +5,3 @@ interface: ezfio
size: (determinants.n_states)

View File

@ -79,6 +79,6 @@ subroutine run
call ezfio_set_cis_energy(CI_energy)
psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef
call save_wavefunction_truncated(threshold_save_wf)
call save_wavefunction_truncated(save_threshold)
end

View File

@ -63,7 +63,7 @@ subroutine run
endif
psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef
call save_wavefunction
call save_wavefunction_truncated(save_threshold)
call ezfio_set_cisd_energy(CI_energy)
do i = 1,N_states

View File

@ -1,3 +1,15 @@
BEGIN_PROVIDER [ double precision, psi_csf_coef, (N_csf, N_states) ]
implicit none
BEGIN_DOC
! Wafe function in CSF basis
END_DOC
double precision, allocatable :: buffer(:,:)
allocate ( buffer(N_det, N_states) )
buffer(1:N_det, 1:N_states) = psi_coef(1:N_det, 1:N_states)
call convertWFfromDETtoCSF(N_states, buffer, psi_csf_coef)
END_PROVIDER
subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
use cfunctions
use bitmasks

View File

@ -1,9 +1,12 @@
real*8 function logabsgamma(x)
implicit none
real*8, intent(in) :: x
logabsgamma = log(abs(gamma(x)))
logabsgamma = 1.d32 ! Avoid floating point exception
if (x>0.d0) then
logabsgamma = log(abs(gamma(x)))
endif
end function logabsgamma
BEGIN_PROVIDER [ integer, NSOMOMax]
&BEGIN_PROVIDER [ integer, NCSFMax]
&BEGIN_PROVIDER [ integer*8, NMO]
@ -56,24 +59,30 @@
endif
endif
ncfg = ncfgpersomo - ncfgprev
if(iand(MS,1) .EQ. 0) then
!dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*((i/2)+1)) &
- logabsgamma(1.0d0*(i-((i/2))+1)));
binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*(((i/2)+1)+1)) &
- logabsgamma(1.0d0*(i-((i/2)+1)+1)));
dimcsfpercfg = max(1,nint(binom1 - binom2))
if(i .EQ. 0 .OR. i .EQ. 1) then
dimcsfpercfg = 1
elseif( i .EQ. 3) then
dimcsfpercfg = 2
else
!dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*(((i+1)/2)+1)) &
- logabsgamma(1.0d0*(i-(((i+1)/2))+1)));
binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*((((i+3)/2)+1)+1)) &
- logabsgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
dimcsfpercfg = max(1,nint(binom1 - binom2))
if(iand(MS,1) .EQ. 0) then
!dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1))))
binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*((i/2)+1)) &
- logabsgamma(1.0d0*(i-((i/2))+1)));
binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*(((i/2)+1)+1)) &
- logabsgamma(1.0d0*(i-((i/2)+1)+1)));
dimcsfpercfg = max(1,nint(binom1 - binom2))
else
!dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2))))
binom1 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*(((i+1)/2)+1)) &
- logabsgamma(1.0d0*(i-(((i+1)/2))+1)));
binom2 = dexp(logabsgamma(1.0d0*(i+1)) &
- logabsgamma(1.0d0*((((i+3)/2)+1)+1)) &
- logabsgamma(1.0d0*(i-(((i+3)/2)+1)+1)));
dimcsfpercfg = max(1,nint(binom1 - binom2))
endif
endif
n_CSF += ncfg * dimcsfpercfg
if(cfg_seniority_index(i+2) > ncfgprev) then

View File

@ -508,7 +508,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
endif
call omp_set_max_active_levels(5)
call set_multiple_levels_omp(.True.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()

View File

@ -464,7 +464,8 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
print *, irp_here, ': Failed in zmq_set_running'
endif
call omp_set_max_active_levels(4)
call set_multiple_levels_omp(.True.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()
if (ithread == 0 ) then

View File

@ -464,7 +464,8 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
print *, irp_here, ': Failed in zmq_set_running'
endif
call omp_set_max_active_levels(4)
call set_multiple_levels_omp(.True.)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()
if (ithread == 0 ) then

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@ -42,13 +42,13 @@ default: 2
[weight_selection]
type: integer
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching 8: input state-average multiplied by rPT2 matching 9: input state-average multiplied by variance matching
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: PT2 matching, 3: variance matching, 4: variance and PT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and PT2 matching 8: input state-average multiplied by PT2 matching 9: input state-average multiplied by variance matching
interface: ezfio,provider,ocaml
default: 1
[threshold_generators]
type: Threshold
doc: Thresholds on generators (fraction of the square of the norm)
doc: Thresholds on generators (fraction of the square of the norm)
interface: ezfio,provider,ocaml
default: 0.999
@ -80,7 +80,7 @@ type: integer
[psi_coef]
interface: ezfio
doc: Coefficients of the wave function
type: double precision
type: double precision
size: (determinants.n_det,determinants.n_states)
[psi_det]
@ -92,7 +92,7 @@ size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
[psi_coef_qp_edit]
interface: ezfio
doc: Coefficients of the wave function
type: double precision
type: double precision
size: (determinants.n_det_qp_edit,determinants.n_states)
[psi_det_qp_edit]
@ -126,19 +126,18 @@ default: 1.
[thresh_sym]
type: Threshold
doc: Thresholds to check if a determinant is connected with HF
doc: Thresholds to check if a determinant is connected with HF
interface: ezfio,provider,ocaml
default: 1.e-15
[pseudo_sym]
type: logical
doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
interface: ezfio,provider,ocaml
default: False
[threshold_save_wf]
[save_threshold]
type: Threshold
doc: Threshold on the coefficients of the wave function when saving it into the ezfio
doc: Cut-off to apply to the CI coefficients when the wave function is stored
interface: ezfio,provider,ocaml
default: 1.e-14

View File

@ -368,12 +368,12 @@ BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ]
c = maxval(psi_coef(:,i) * psi_coef(:,i))
c0_weight(i) = 1.d0/(c+1.d-20)
enddo
c = 1.d0/minval(c0_weight(:))
c = 1.d0/sum(c0_weight(:))
do i=1,N_states
c0_weight(i) = c0_weight(i) * c
enddo
else
c0_weight = 1.d0
c0_weight(:) = 1.d0
endif
END_PROVIDER
@ -390,7 +390,7 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
if (weight_one_e_dm == 0) then
state_average_weight(:) = c0_weight(:)
else if (weight_one_e_dm == 1) then
state_average_weight(:) = 1./N_states
state_average_weight(:) = 1.d0/N_states
else
call ezfio_has_determinants_state_average_weight(exists)
if (exists) then

View File

@ -84,7 +84,6 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
else
psi_det_size = 1
endif
psi_det_size = max(psi_det_size,100000)
call write_int(6,psi_det_size,'Dimension of the psi arrays')
endif
IRP_IF MPI_DEBUG

View File

@ -322,10 +322,7 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
enddo
do i=1,n_selected
do j=1,N_int
H_apply_buffer(iproc)%det(j,1,i+H_apply_buffer(iproc)%N_det) = det_buffer(j,1,i)
H_apply_buffer(iproc)%det(j,2,i+H_apply_buffer(iproc)%N_det) = det_buffer(j,2,i)
enddo
H_apply_buffer(iproc)%det(:,:,i+H_apply_buffer(iproc)%N_det) = det_buffer(:,:,i)
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i+H_apply_buffer(iproc)%N_det)) )== elec_alpha_num)
ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i+H_apply_buffer(iproc)%N_det))) == elec_beta_num)
enddo

View File

@ -72,7 +72,7 @@ subroutine run_dress_slave(thread,iproce,energy)
provide psi_energy
ending = dress_N_cp+1
ntask_tbd = 0
call omp_set_max_active_levels(8)
call set_multiple_levels_omp(.True.)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(interesting, breve_delta_m, task_id) &
@ -84,7 +84,7 @@ subroutine run_dress_slave(thread,iproce,energy)
zmq_socket_push = new_zmq_push_socket(thread)
integer, external :: connect_to_taskserver
!$OMP CRITICAL
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
print *, irp_here, ': Unable to connect to task server'
stop -1
@ -296,7 +296,7 @@ subroutine run_dress_slave(thread,iproce,energy)
!$OMP END CRITICAL
!$OMP END PARALLEL
call omp_set_max_active_levels(1)
call set_multiple_levels_omp(.False.)
! do i=0,dress_N_cp+1
! call omp_destroy_lock(lck_sto(i))
! end do

View File

@ -0,0 +1,98 @@
program truncate_wf
implicit none
BEGIN_DOC
! Truncate the wave function
END_DOC
read_wf = .True.
if (s2_eig) then
call routine_s2
else
call routine
endif
end
subroutine routine
implicit none
integer :: ndet_max
print*, 'Max number of determinants ?'
read(5,*) ndet_max
integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
double precision, allocatable :: psi_coef_tmp(:,:)
allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
integer :: i,j
double precision :: accu(N_states)
accu = 0.d0
do i = 1, ndet_max
do j = 1, N_int
psi_det_tmp(j,1,i) = psi_det_sorted(j,1,i)
psi_det_tmp(j,2,i) = psi_det_sorted(j,2,i)
enddo
do j = 1, N_states
psi_coef_tmp(i,j) = psi_coef_sorted(i,j)
accu(j) += psi_coef_tmp(i,j) **2
enddo
enddo
do j = 1, N_states
accu(j) = 1.d0/dsqrt(accu(j))
enddo
do j = 1, N_states
do i = 1, ndet_max
psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
enddo
enddo
call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
end
subroutine routine_s2
implicit none
integer :: ndet_max
double precision :: wmin
integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
double precision, allocatable :: psi_coef_tmp(:,:)
integer :: i,j,k
double precision :: accu(N_states)
print *, 'Weights of the CFG'
do i=1,N_det
print *, i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:)))
enddo
print*, 'Min weight of the configuration?'
read(5,*) wmin
ndet_max = 0
do i=1,N_det
if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
ndet_max = ndet_max+1
enddo
allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
accu = 0.d0
k=0
do i = 1, N_det
if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
k = k+1
do j = 1, N_int
psi_det_tmp(j,1,k) = psi_det(j,1,i)
psi_det_tmp(j,2,k) = psi_det(j,2,i)
enddo
do j = 1, N_states
psi_coef_tmp(k,j) = psi_coef(i,j)
accu(j) += psi_coef_tmp(k,j)**2
enddo
enddo
do j = 1, N_states
accu(j) = 1.d0/dsqrt(accu(j))
enddo
do j = 1, N_states
do i = 1, ndet_max
psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
enddo
enddo
call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
end

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@ -529,10 +529,14 @@ subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_
c_average += c_1(l) * c_1(l) * state_weights(l)
enddo
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
if (nkeys > 0) then
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
endif
nkeys = 0
call orb_range_diag_to_all_2_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
if (nkeys > 0) then
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
endif
nkeys = 0
end do

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@ -0,0 +1,26 @@
subroutine set_multiple_levels_omp(activate)
BEGIN_DOC
! If true, activate OpenMP nested parallelism. If false, deactivate.
END_DOC
implicit none
logical, intent(in) :: activate
if (activate) then
call omp_set_max_active_levels(5)
IRP_IF SET_NESTED
call omp_set_nested(.True.)
IRP_ENDIF
else
call omp_set_max_active_levels(1)
IRP_IF SET_NESTED
call omp_set_nested(.False.)
IRP_ENDIF
end if
end

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@ -300,12 +300,12 @@ subroutine wall_time(t)
end
BEGIN_PROVIDER [ integer, nproc ]
use omp_lib
implicit none
BEGIN_DOC
! Number of current OpenMP threads
END_DOC
integer :: omp_get_num_threads
nproc = 1
!$OMP PARALLEL
!$OMP MASTER