TREX/Sherman-Morrison
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Small changes to help with performance measurements.

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This commit is contained in:
Francois Coppens 2021-09-30 16:36:18 +02:00
parent 0bd71c1968
commit b094b74e48
4 changed files with 24 additions and 6 deletions
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2
Makefile
View File

@ -1,6 +1,6 @@
## Compilers, compiler flags & external libs
ifeq ($(ENV),INTEL)
CXX = icpx
CXX = icpc
FC = ifort
ARCH = -xCORE-AVX2
OPT = -O3

20
octave-tests/QMCChem_dataset_test.m
View File

@ -2,7 +2,7 @@ Sold = dlmread('Slater_old.dat');
Sold_inv = dlmread('Slater_old_inv.dat');
S = dlmread('Slater.dat');
S_inv = dlmread('Slater_inv.dat');
dim = columns(S);
dim = columns(Sold);
cutoff = 1e-3;
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("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("NEW Slater-matrix and inverse\n")
printf("--------------------------------------------\n")

2
qmckl

@ -1 +1 @@
Subproject commit de03986bda2be207377875ed5a0852cb721b86b9
Subproject commit df6a1bdb0e47b77b541dfc3647585b7e18be06ad

6
smvars.sh
View File

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