Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
This commit is contained in:
commit
3d3751fc78
|
|
@ -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 -DGNU_CHECK_OMP
|
||||
|
||||
# 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
|
||||
|
||||
# Global options
|
||||
################
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
FC : ifort -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
|
||||
|
||||
# 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
|
||||
|
||||
# Global options
|
||||
################
|
||||
|
|
|
|||
|
|
@ -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 $c, try --help"
|
||||
exit 2;;
|
||||
esac
|
||||
done
|
||||
|
|
|
|||
|
|
@ -0,0 +1,12 @@
|
|||
#!/bin/sh
|
||||
|
||||
# go in qp2/src/fci to run check_omp_actual_setup
|
||||
# to see if we can run in parallel an omp section in another one
|
||||
echo ""
|
||||
echo "Please wait..."
|
||||
echo ""
|
||||
cd ../../src/fci
|
||||
ninja || echo "Please recompile from the root"
|
||||
echo ""
|
||||
./check_omp_actual_setup
|
||||
cd ../../scripts/verif_omp
|
||||
|
|
@ -0,0 +1,175 @@
|
|||
program check_omp_v2
|
||||
|
||||
use omp_lib
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: accu, accu2
|
||||
integer :: s, n_setting
|
||||
logical :: verbose, test_versions
|
||||
logical, allocatable :: is_working(:)
|
||||
|
||||
verbose = .False.
|
||||
test_versions = .True.
|
||||
n_setting = 4
|
||||
|
||||
allocate(is_working(n_setting))
|
||||
|
||||
is_working = .False.
|
||||
|
||||
! set the number of threads
|
||||
call omp_set_num_threads(2)
|
||||
|
||||
do s = 1, n_setting
|
||||
|
||||
accu = 0
|
||||
accu2 = 0
|
||||
|
||||
call omp_set_max_active_levels(1)
|
||||
call omp_set_nested(.False.)
|
||||
|
||||
if (s==1) then
|
||||
!call set_multiple_levels_omp()
|
||||
cycle
|
||||
elseif (s==2) then
|
||||
call omp_set_max_active_levels(5)
|
||||
elseif (s==3) then
|
||||
call omp_set_nested(.True.)
|
||||
else
|
||||
call omp_set_nested(.True.)
|
||||
call omp_set_max_active_levels(5)
|
||||
endif
|
||||
|
||||
! Level 1
|
||||
!$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
|
||||
|
|
@ -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_v2.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
|
||||
|
|
@ -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_v2.f90 \
|
||||
&& echo $(./a.out | grep "Tests:" | cut -d ":" -f2- ) $(echo " : ") $($comp --version | head -n 1) >> $FILE
|
||||
|
||||
done
|
||||
|
||||
# Display
|
||||
cat $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
|
||||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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(1.d-12)
|
||||
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
|
||||
|
|
|
|||
|
|
@ -59,24 +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
|
||||
|
|
|
|||
|
|
@ -508,7 +508,8 @@ 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 omp_set_max_active_levels(5)
|
||||
call set_multiple_levels_omp()
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||
ithread = omp_get_thread_num()
|
||||
|
|
|
|||
|
|
@ -464,7 +464,9 @@ 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 omp_set_max_active_levels(4)
|
||||
call set_multiple_levels_omp()
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||
ithread = omp_get_thread_num()
|
||||
if (ithread == 0 ) then
|
||||
|
|
|
|||
|
|
@ -464,7 +464,9 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
|
|||
print *, irp_here, ': Failed in zmq_set_running'
|
||||
endif
|
||||
|
||||
call omp_set_max_active_levels(4)
|
||||
!call omp_set_max_active_levels(4)
|
||||
call set_multiple_levels_omp()
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||
ithread = omp_get_thread_num()
|
||||
if (ithread == 0 ) then
|
||||
|
|
|
|||
|
|
@ -48,7 +48,7 @@ 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]
|
||||
|
|
@ -126,13 +126,19 @@ 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
|
||||
|
||||
[save_threshold]
|
||||
type: Threshold
|
||||
doc: Cut-off to apply to the CI coefficients when the wave function is stored
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,174 @@
|
|||
program check_omp_actual_setup
|
||||
|
||||
use omp_lib
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: accu, accu2
|
||||
integer :: s, n_setting
|
||||
logical :: verbose, test_versions
|
||||
logical, allocatable :: is_working(:)
|
||||
|
||||
verbose = .True.
|
||||
test_versions = .False.
|
||||
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()
|
||||
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/${compiler_name}.cfg'
|
||||
else
|
||||
print*,'The parallelization on multiple levels does not work with:'
|
||||
print*,'call omp_set_max_active_levels(5)'
|
||||
print*,'or'
|
||||
print*,'call omp_set_nested(.True.)'
|
||||
print*,'or'
|
||||
print*,'call omp_set_nested(.True.)'
|
||||
print*,'+'
|
||||
print*,'call omp_set_max_active_levels(5)'
|
||||
print*,''
|
||||
print*,'Try an other compiler and good luck...'
|
||||
endif
|
||||
|
||||
if (is_working(1)) then
|
||||
print*,''
|
||||
print*,'=========================================================='
|
||||
print*,'Your actual set up works for parallelization with 4 levels'
|
||||
print*,'=========================================================='
|
||||
print*,''
|
||||
else
|
||||
print*,''
|
||||
print*,'==================================================================='
|
||||
print*,'Your actual set up does not work for parallelization with 4 levels'
|
||||
print*,'Please look at the previous messages to understand the requirements'
|
||||
print*,'==================================================================='
|
||||
print*,''
|
||||
endif
|
||||
endif
|
||||
|
||||
! List of working flags
|
||||
if (test_versions) then
|
||||
print*,is_working(2:4)
|
||||
endif
|
||||
|
||||
! IRPF90_FLAGS
|
||||
if (is_working(2)) then
|
||||
print*,'-DSET_MAX_ACT'
|
||||
elseif (is_working(3)) then
|
||||
print*,'-DSET_NESTED'
|
||||
elseif (is_working(4)) then
|
||||
print*,'-DSET_MAX_ACT -DSET_NESTED'
|
||||
else
|
||||
print*,'ERROR'
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine check_omp_in_subroutine(accu2)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(inout) :: accu2
|
||||
|
||||
!$OMP PARALLEL
|
||||
|
||||
!$OMP ATOMIC
|
||||
accu2 = accu2 + 1
|
||||
!$OMP END ATOMIC
|
||||
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
|
@ -0,0 +1,16 @@
|
|||
subroutine set_multiple_levels_omp()
|
||||
|
||||
! Doc : idk
|
||||
|
||||
implicit none
|
||||
|
||||
IRP_IF SET_MAX_ACT
|
||||
!print*,'SET_MAX_ACT: True, call omp_set_max_active_levels(5)'
|
||||
call omp_set_max_active_levels(5)
|
||||
IRP_ENDIF
|
||||
IRP_IF SET_NESTED
|
||||
!print*,'SET_NESTED: True, call omp_set_nested(.True.)'
|
||||
call omp_set_nested(.True.)
|
||||
IRP_ENDIF
|
||||
|
||||
end
|
||||
|
|
@ -300,12 +300,12 @@ subroutine wall_time(t)
|
|||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer, nproc ]
|
||||
use omp_lib
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of current OpenMP threads
|
||||
END_DOC
|
||||
|
||||
integer :: omp_get_num_threads
|
||||
nproc = 1
|
||||
!$OMP PARALLEL
|
||||
!$OMP MASTER
|
||||
|
|
|
|||
Loading…
Reference in New Issue