TREX/qmckl
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Merge branch 'master' into work

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This commit is contained in:
Anthony Scemama 2022-01-05 08:58:30 +01:00
commit 74f6e85176
6 changed files with 793 additions and 511 deletions
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9
.github/workflows/vfc_test_workflow.yml vendored
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@ -25,7 +25,7 @@ jobs:
run: | run: |
ln -s /usr/bin/python3 /usr/bin/python ln -s /usr/bin/python3 /usr/bin/python
apt update apt update
apt -y install emacs pkg-config wget libhdf5-dev apt -y install emacs pkg-config wget libhdf5-dev libblas-dev liblapack-dev
- name: Install trexio - name: Install trexio
run: | run: |
@ -33,9 +33,10 @@ jobs:
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
tar -zxf trexio-${VERSION}.tar.gz tar -zxf trexio-${VERSION}.tar.gz
cd trexio-${VERSION} cd trexio-${VERSION}
./configure --prefix=/usr ./configure --prefix=/usr CC="gcc-7" FC="gfortran-7"
make -j 8 # modify LDFLAGS to include -lhdf5_hl because autoconf sometime fails to detect the HL component
sudo make install make LDFLAGS="-L/usr/lib/x86_64-linux-gnu/hdf5/serial -lhdf5_hl"
make install
- name: Run tests - name: Run tests
run: vfc_ci test -g -r run: vfc_ci test -g -r

2
autogen.sh
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@ -1,5 +1,5 @@
#!/bin/bash #!/bin/bash
export srcdir="." export srcdir="."
${PYTHON} ${srcdir}/tools/build_makefile.py python ${srcdir}/tools/build_makefile.py
autoreconf -i -Wall --no-recursive autoreconf -i -Wall --no-recursive

6
configure.ac
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@ -124,10 +124,10 @@ PKG_CFLAGS="$PKG_CFLAGS $TREXIO_CFLAGS"
PKG_LIBS="$PKG_LIBS $TREXIO_LIBS" PKG_LIBS="$PKG_LIBS $TREXIO_LIBS"
## BLAS ## BLAS
#AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])]) AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
## LAPACK ## LAPACK
#AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])]) AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
# Options. # Options.
@ -252,7 +252,7 @@ fi
#mkl-dynamic-lp64-seq #mkl-dynamic-lp64-seq
PKG_LIBS="$PKG_LIBS $LIBS" PKG_LIBS="$PKG_LIBS $LIBS"
LIBS="$LAPACK_LIBS $BLAS_LIBS $PKG_LIBS" LIBS="$BLAS_LIBS $LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
CFLAGS="$CFLAGS $PKG_CFLAGS" CFLAGS="$CFLAGS $PKG_CFLAGS"
AC_SUBST([PKG_LIBS]) AC_SUBST([PKG_LIBS])
AC_SUBST([PKG_CFLAGS]) AC_SUBST([PKG_CFLAGS])

1279
org/qmckl_blas.org
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File diff suppressed because it is too large Load Diff

4
org/qmckl_determinant.org
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@ -1817,7 +1817,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
do iwalk = 1, walk_num do iwalk = 1, walk_num
! Value ! Value
matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet) matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
res = qmckl_adjoint(context, alpha_num, alpha_num, LDA, matA, det_l) res = qmckl_adjugate(context, alpha_num, LDA, matA, det_l)
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l
det_value_alpha(iwalk, idet) = det_l det_value_alpha(iwalk, idet) = det_l
@ -1948,7 +1948,7 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
do iwalk = 1, walk_num do iwalk = 1, walk_num
! Value ! Value
matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet) matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
res = qmckl_adjoint(context, beta_num, beta_num, LDA, matA, det_l) res = qmckl_adjugate(context, beta_num, LDA, matA, det_l)
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l
det_value_beta(iwalk, idet) = det_l det_value_beta(iwalk, idet) = det_l

4
tools/build_makefile.py
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@ -250,8 +250,8 @@ def main():
tmp = "EXTRA_DIST += " tmp = "EXTRA_DIST += "
r = subprocess.check_output("git ls-tree --name-only -r HEAD".split()) r = subprocess.check_output("git ls-tree --name-only -r HEAD".split())
for line in r.splitlines(): for line in r.splitlines():
if "share/qmckl/test_data/" in line: if b"share/qmckl/test_data/" in line:
tmp += " \\\n " + line tmp += " \\\n " + line.decode('utf8')
tmp += "\n" tmp += "\n"
output += tmp.split("\n") output += tmp.split("\n")