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Merge pull request #54 from fmgjcoppens/performance-tuning

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Performance tuning
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François Coppens 2021-10-04 10:48:21 +02:00 committed by GitHub
commit cb09cd0614
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GPG Key ID: 4AEE18F83AFDEB23
6 changed files with 31 additions and 7 deletions
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2
Makefile
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@ -1,6 +1,6 @@
## Compilers, compiler flags & external libs ## Compilers, compiler flags & external libs
ifeq ($(ENV),INTEL) ifeq ($(ENV),INTEL)
CXX = icpx CXX = icpc
FC = ifort FC = ifort
ARCH = -xCORE-AVX2 ARCH = -xCORE-AVX2
OPT = -O3 OPT = -O3

20
octave-tests/QMCChem_dataset_test.m
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@ -2,7 +2,7 @@ Sold = dlmread('Slater_old.dat');
Sold_inv = dlmread('Slater_old_inv.dat'); Sold_inv = dlmread('Slater_old_inv.dat');
S = dlmread('Slater.dat'); S = dlmread('Slater.dat');
S_inv = dlmread('Slater_inv.dat'); S_inv = dlmread('Slater_inv.dat');
dim = columns(S); dim = columns(Sold);
cutoff = 1e-3; cutoff = 1e-3;
printf("\n") printf("\n")
@ -13,6 +13,24 @@ printf("Determinant of S x S_inv - Id : %f\n", det(Sold*Sold_inv-eye(dim)))
printf("Trace of S x S_inv - Id : %f\n", trace(Sold*Sold_inv-eye(dim))) printf("Trace of S x S_inv - Id : %f\n", trace(Sold*Sold_inv-eye(dim)))
printf("Norm of S x S_inv - Id : %f\n", norm(Sold*Sold_inv-eye(dim))) printf("Norm of S x S_inv - Id : %f\n", norm(Sold*Sold_inv-eye(dim)))
printf("\n")
printf("Cutoff set to %e: S x S_inv - Id = \n", cutoff)
printf("--------------------------------------------\n")
res=Sold*Sold_inv-eye(dim);
for i = 1:dim
for j = 1:dim
if ( abs(res(i,j)) < cutoff )
res(i,j) = 0;
elseif ( abs(res(i,j) - 1) < cutoff )
res(i,j) = 1;
endif
endfor
endfor
format free;
disp(res);
printf("===========================================\n")
printf("\n") printf("\n")
printf("NEW Slater-matrix and inverse\n") printf("NEW Slater-matrix and inverse\n")
printf("--------------------------------------------\n") printf("--------------------------------------------\n")

2
qmckl

@ -1 +1 @@
Subproject commit de03986bda2be207377875ed5a0852cb721b86b9 Subproject commit e180354cbc939b709bd7fe97a89953447284196c

6
smvars.sh
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@ -27,9 +27,9 @@ export SMROOT
case $ENV in case $ENV in
intel) intel)
echo "* SM build environment set to 'intel'" echo "* SM build environment set to 'intel'"
export HDF5_CXX=icpx export HDF5_CXX=icpc
export HDF5_CXXLINKER=icpx export HDF5_CXXLINKER=icpc
export HDF5_CLINKER=icpx export HDF5_CLINKER=icpc
export ENV=INTEL export ENV=INTEL
;; ;;
llvm) llvm)

1
tests/qmckl_test_fortran/.gitignore vendored Normal file
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@ -0,0 +1 @@
qmckl_test_f

7
tests/qmckl_test_fortran/make-test.sh
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@ -5,5 +5,10 @@
gfortran -c qmckl_f.f90 gfortran -c qmckl_f.f90
gfortran -ffree-line-length-none -c qmckl_test_f.f90 gfortran -ffree-line-length-none -c qmckl_test_f.f90
gfortran -o qmckl_test_f qmckl_test_f.o -L. -lqmckl gfortran -o qmckl_test_f qmckl_test_f.o -L. -lqmckl
export LD_LIBRARY_PATH=../../qmckl/src/.libs:$LD_LIBRARY_PATH export LD_LIBRARY_PATH=../../qmckl/src/.libs:/opt/intel/oneapi/compiler/2021.3.0/linux/compiler/lib/intel64_lin
#export LD_LIBRARY_PATH=$HOME/code/qmcchem/lib
echo
echo "Current '\$LD_LIBRARY_PATH':" $LD_LIBRARY_PATH
echo
./qmckl_test_f && octave qmckl_test_f.m ./qmckl_test_f && octave qmckl_test_f.m