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https://github.com/TREX-CoE/qmckl.git
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Merge branch 'TREX-CoE:master' into master
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commit
685699a27c
9
.github/workflows/vfc_test_workflow.yml
vendored
9
.github/workflows/vfc_test_workflow.yml
vendored
@ -25,7 +25,7 @@ jobs:
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run: |
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ln -s /usr/bin/python3 /usr/bin/python
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apt update
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apt -y install emacs pkg-config wget libhdf5-dev
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apt -y install emacs pkg-config wget libhdf5-dev libblas-dev liblapack-dev
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- name: Install trexio
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run: |
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@ -33,9 +33,10 @@ jobs:
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wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
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tar -zxf trexio-${VERSION}.tar.gz
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cd trexio-${VERSION}
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./configure --prefix=/usr
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make -j 8
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sudo make install
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./configure --prefix=/usr CC="gcc-7" FC="gfortran-7"
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# modify LDFLAGS to include -lhdf5_hl because autoconf sometime fails to detect the HL component
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make LDFLAGS="-L/usr/lib/x86_64-linux-gnu/hdf5/serial -lhdf5_hl"
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make install
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- name: Run tests
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run: vfc_ci test -g -r
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@ -1,5 +1,5 @@
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#!/bin/bash
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export srcdir="."
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${PYTHON} ${srcdir}/tools/build_makefile.py
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python ${srcdir}/tools/build_makefile.py
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autoreconf -i -Wall --no-recursive
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@ -170,10 +170,10 @@ PKG_CFLAGS="$PKG_CFLAGS $TREXIO_CFLAGS"
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PKG_LIBS="$PKG_LIBS $TREXIO_LIBS"
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## BLAS
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#AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
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AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
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## LAPACK
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#AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
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AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
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# Options.
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@ -298,7 +298,7 @@ fi
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#mkl-dynamic-lp64-seq
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PKG_LIBS="$PKG_LIBS $LIBS"
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LIBS="$LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
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LIBS="$BLAS_LIBS $LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
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CFLAGS="$CFLAGS $PKG_CFLAGS"
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AC_SUBST([PKG_LIBS])
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AC_SUBST([PKG_CFLAGS])
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1290
org/qmckl_blas.org
1290
org/qmckl_blas.org
File diff suppressed because it is too large
Load Diff
@ -1817,7 +1817,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
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do iwalk = 1, walk_num
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! Value
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matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
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res = qmckl_adjoint(context, alpha_num, alpha_num, LDA, matA, det_l)
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res = qmckl_adjugate(context, alpha_num, LDA, matA, det_l)
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det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA
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det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l
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det_value_alpha(iwalk, idet) = det_l
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@ -1948,7 +1948,7 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
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do iwalk = 1, walk_num
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! Value
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matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
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res = qmckl_adjoint(context, beta_num, beta_num, LDA, matA, det_l)
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res = qmckl_adjugate(context, beta_num, LDA, matA, det_l)
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det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA
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det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l
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det_value_beta(iwalk, idet) = det_l
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@ -60040,7 +60040,6 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
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#+END_src
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* N2
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This test is mainly for the Jastrow factor and was supplied by
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@ -250,8 +250,8 @@ def main():
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tmp = "EXTRA_DIST += "
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r = subprocess.check_output("git ls-tree --name-only -r HEAD".split())
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for line in r.splitlines():
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if "share/qmckl/test_data/" in line:
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tmp += " \\\n " + line
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if b"share/qmckl/test_data/" in line:
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tmp += " \\\n " + line.decode('utf8')
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tmp += "\n"
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output += tmp.split("\n")
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