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118
INSTALL.rst
118
INSTALL.rst
@ -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).
|
||||
@ -153,7 +150,7 @@ 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
|
||||
------
|
||||
|
||||
@ -414,3 +353,4 @@ If you have *pip* for Python3, you can do
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
@ -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")
|
||||
|
||||
@ -289,10 +293,15 @@ def write_ezfio(res, filename):
|
||||
for i in range(mo_num):
|
||||
energies.append(MOs[i].eigenvalue)
|
||||
|
||||
if res.occ_num is not None:
|
||||
OccNum = []
|
||||
if res.occ_num is not None:
|
||||
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:
|
||||
OccNum.append(0.)
|
||||
@ -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
83
bin/qp_gaussian
Executable file
@ -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)
|
||||
@ -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
|
||||
################
|
||||
|
||||
@ -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
|
||||
################
|
||||
|
||||
@ -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
|
||||
################
|
||||
|
||||
@ -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
|
||||
################
|
||||
|
||||
@ -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
|
||||
################
|
||||
@ -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
|
||||
################
|
||||
@ -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
|
||||
################
|
||||
@ -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
|
||||
################
|
||||
@ -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
|
||||
################
|
||||
@ -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
63
config/ifort_2021_avx.cfg
Normal file
@ -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
|
||||
|
||||
64
config/ifort_2021_avx_mpi.cfg
Normal file
64
config/ifort_2021_avx_mpi.cfg
Normal file
@ -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
|
||||
|
||||
63
config/ifort_2021_sse4.cfg
Normal file
63
config/ifort_2021_sse4.cfg
Normal file
@ -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
|
||||
|
||||
64
config/ifort_2021_sse4_mpi.cfg
Normal file
64
config/ifort_2021_sse4_mpi.cfg
Normal file
@ -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
|
||||
|
||||
63
config/ifort_2021_xHost.cfg
Normal file
63
config/ifort_2021_xHost.cfg
Normal file
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
57
configure
vendored
57
configure
vendored
@ -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
|
||||
@ -24,15 +22,15 @@ 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 $0) -i <package>
|
||||
|
||||
Options:
|
||||
-c, --config=<file> Define a COMPILATION configuration file,
|
||||
-c <file> Define a COMPILATION configuration file,
|
||||
in "${QP_ROOT}/config/".
|
||||
-h, --help Print the HELP message
|
||||
-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
|
||||
-h Print the HELP message
|
||||
-i <package> INSTALL <package>. Use at your OWN RISK:
|
||||
no support will be provided for the installation of
|
||||
dependencies.
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
|
||||
@ -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:(
|
||||
|
||||
175
scripts/verif_omp/check_omp.f90
Normal file
175
scripts/verif_omp/check_omp.f90
Normal 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
|
||||
19
scripts/verif_omp/check_required_setup.sh
Executable file
19
scripts/verif_omp/check_required_setup.sh
Executable 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
30
scripts/verif_omp/study_omp.sh
Executable 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
|
||||
|
||||
49
scripts/verif_omp/update_comp.sh
Executable file
49
scripts/verif_omp/update_comp.sh
Executable 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
|
||||
@ -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) ]
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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]
|
||||
|
||||
@ -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)
|
||||
|
||||
@ -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)', '========== ======================= ===================== ===================== ==========='
|
||||
@ -315,7 +314,7 @@ 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)', '========== ======================= ===================== ===================== ==========='
|
||||
|
||||
|
||||
@ -31,12 +31,11 @@ subroutine run_pt2_slave(thread,iproc,energy)
|
||||
|
||||
double precision, intent(in) :: energy(N_states_diag)
|
||||
integer, intent(in) :: thread, iproc
|
||||
if (N_det > 100000 ) then
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
@ -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)
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -5,4 +5,3 @@ interface: ezfio
|
||||
size: (determinants.n_states)
|
||||
|
||||
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -1,7 +1,10 @@
|
||||
real*8 function logabsgamma(x)
|
||||
implicit none
|
||||
real*8, intent(in) :: 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]
|
||||
@ -56,6 +59,11 @@
|
||||
endif
|
||||
endif
|
||||
ncfg = ncfgpersomo - ncfgprev
|
||||
if(i .EQ. 0 .OR. i .EQ. 1) then
|
||||
dimcsfpercfg = 1
|
||||
elseif( i .EQ. 3) then
|
||||
dimcsfpercfg = 2
|
||||
else
|
||||
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)) &
|
||||
@ -75,6 +83,7 @@
|
||||
- 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
|
||||
ncfgprev = cfg_seniority_index(i+2)
|
||||
|
||||
@ -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()
|
||||
|
||||
@ -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.)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||
ithread = omp_get_thread_num()
|
||||
if (ithread == 0 ) then
|
||||
|
||||
@ -464,7 +464,8 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
|
||||
print *, irp_here, ': Failed in zmq_set_running'
|
||||
endif
|
||||
|
||||
call omp_set_max_active_levels(4)
|
||||
call set_multiple_levels_omp(.True.)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||
ithread = omp_get_thread_num()
|
||||
if (ithread == 0 ) then
|
||||
|
||||
@ -42,7 +42,7 @@ 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
|
||||
|
||||
@ -136,9 +136,8 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than
|
||||
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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
98
src/tools/truncate_wf.irp.f
Normal file
98
src/tools/truncate_wf.irp.f
Normal 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
|
||||
@ -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
|
||||
|
||||
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)
|
||||
if (nkeys > 0) then
|
||||
call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
|
||||
endif
|
||||
nkeys = 0
|
||||
|
||||
end do
|
||||
|
||||
26
src/utils/set_multiple_levels_omp.irp.f
Normal file
26
src/utils/set_multiple_levels_omp.irp.f
Normal file
@ -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
|
||||
@ -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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user