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Merge branch 'master' of github.com:TREX-CoE/qmckl

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This commit is contained in:
Anthony Scemama 2022-02-09 14:37:45 +01:00
commit e9f79c144a
4 changed files with 107 additions and 72 deletions
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108
.github/workflows/test-build.yml vendored
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@ -18,70 +18,94 @@ jobs:
- name: Install dependencies - name: Install dependencies
run: sudo apt-get install emacs autoconf libhdf5-dev run: sudo apt-get install emacs autoconf libhdf5-dev
- name: Install trexio #- name: Install trexio from the distribution tarball
# run: |
# export TAG=v2.1.0
# export VERSION=2.1.0
# wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
# tar -zxf trexio-${VERSION}.tar.gz
# cd trexio-${VERSION}
# ./configure --prefix=/usr
# make -j 4
# sudo make install
- name: Install the latest TREXIO from the GitHub clone
run: | run: |
export TAG=v2.1.0 git clone https://github.com/TREX-CoE/trexio.git
export VERSION=2.1.0 cd trexio
wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz ./autogen.sh
tar -zxf trexio-${VERSION}.tar.gz
cd trexio-${VERSION}
./configure --prefix=/usr ./configure --prefix=/usr
make -j 8 make -j 4
sudo make install sudo make install
- name: Build - name: Build QMCkl
run: | run: |
./autogen.sh ./autogen.sh
./configure --enable-silent-rules --enable-debug ./configure --enable-silent-rules --enable-debug
make -j 8 make -j 4
- name: Run test - name: Run test
run: | run: make -j 4 check
make -j check
- name: Archive test log file - name: Archive test log file
if: failure() if: failure()
uses: actions/upload-artifact@v2 uses: actions/upload-artifact@v2
with: with:
name: test-report name: test-report-ubuntu
path: test-suite.log path: test-suite.log
- name: Dist test - name: Dist test
run: | run: make distcheck
make distcheck
- name: Archive test log file - name: Archive test log file
if: failure() if: failure()
uses: actions/upload-artifact@v2 uses: actions/upload-artifact@v2
with: with:
name: dist-report name: dist-report-ubuntu
path: test-suite.log path: test-suite.log
x86_macos:
# x86_macos: runs-on: macos-latest
# name: x86 MacOS latest
# runs-on: macos-latest
# name: x86 MacOS latest steps:
# - uses: actions/checkout@v2
# steps: - name: install dependencies
# - uses: actions/checkout@v2 run: brew install emacs hdf5 automake pkg-config
# - name: install dependencies
# run: | - name: Symlink gfortran (macOS)
# brew install gfortran-10 if: runner.os == 'macOS'
# brew install emacs run: |
# brew install autoconf automake libtool # make sure gfortran is available
# - name: install trexio # https://github.com/actions/virtual-environments/issues/2524
# run: | # https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml
# wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran
# tar -zxf trexio-1.0.0.tar.gz sudo mkdir /usr/local/gfortran
# cd trexio-1.0.0 sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib
# ./configure gfortran --version
# make -j 8
# sudo make install - name: Install the latest TREXIO from the GitHub clone
# - name: Run test run: |
# run: | git clone https://github.com/TREX-CoE/trexio.git
# ./autogen.sh cd trexio
# ./configure --enable-silent-rules --enable-debug ./autogen.sh
# make -j 8 ./configure --prefix=${PWD}/_install --enable-silent-rules
# make -j check make -j 4
# make distcheck make install
- name: Build QMCkl
run: |
export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH
./autogen.sh
./configure --enable-silent-rules --enable-debug
make -j 4
- name: Run test
run: make -j 4 check
- name: Archive test log file
if: failure()
uses: actions/upload-artifact@v2
with:
name: test-report-macos
path: test-suite.log

1
configure.ac
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@ -75,7 +75,6 @@ AC_PROG_CC
m4_version_prereq([2.70],[], [AC_PROG_CC_C99]) m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])]) AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
AC_PROG_CC_C_O AC_PROG_CC_C_O
AC_PROG_F77
AC_PROG_FC AC_PROG_FC
AC_PROG_FC_C_O AC_PROG_FC_C_O
AC_FC_SRCEXT([f90]) AC_FC_SRCEXT([f90])

65
org/qmckl_jastrow.org
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@ -64,7 +64,6 @@
(org-babel-lob-ingest "../tools/lib.org") (org-babel-lob-ingest "../tools/lib.org")
#+end_src #+end_src
#+begin_src c :tangle (eval h_private_func) #+begin_src c :tangle (eval h_private_func)
#ifndef QMCKL_JASTROW_HPF #ifndef QMCKL_JASTROW_HPF
#define QMCKL_JASTROW_HPF #define QMCKL_JASTROW_HPF
@ -1352,43 +1351,55 @@ integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, resc
end function qmckl_compute_asymp_jasb_f end function qmckl_compute_asymp_jasb_f
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
qmckl_exit_code qmckl_compute_asymp_jasb (
const qmckl_context context,
const int64_t bord_num,
const double* bord_vector,
const double rescale_factor_kappa_ee,
double* const asymp_jasb ) {
double kappa_inv, x, asym_one;
kappa_inv = 1.0 / rescale_factor_kappa_ee;
if (context == QMCKL_NULL_CONTEXT){
return QMCKL_INVALID_CONTEXT;
}
if (bord_num <= 0) {
return QMCKL_INVALID_ARG_2;
}
asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv);
asymp_jasb[0] = asym_one;
asymp_jasb[1] = 0.5 * asym_one;
for (int i = 0 ; i <= 1; ++i) {
x = kappa_inv;
for (int p = 1; p < bord_num; ++p){
x = x * kappa_inv;
asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x;
}
}
return QMCKL_SUCCESS;
}
#+end_src
#+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS: #+RESULTS:
#+BEGIN_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_asymp_jasb ( qmckl_exit_code qmckl_compute_asymp_jasb (
const qmckl_context context, const qmckl_context context,
const int64_t bord_num, const int64_t bord_num,
const double* bord_vector, const double* bord_vector,
const double rescale_factor_kappa_ee, const double rescale_factor_kappa_ee,
double* const asymp_jasb ); double* const asymp_jasb );
#+END_src #+end_src
#+CALL: generate_c_interface(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
#+BEGIN_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_asymp_jasb &
(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: bord_num
real (c_double ) , intent(in) :: bord_vector(bord_num + 1)
real (c_double ) , intent(in) , value :: rescale_factor_kappa_ee
real (c_double ) , intent(out) :: asymp_jasb(2)
integer(c_int32_t), external :: qmckl_compute_asymp_jasb_f
info = qmckl_compute_asymp_jasb_f &
(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb)
end function qmckl_compute_asymp_jasb
#+END_src
*** Test *** Test
#+name: asymp_jasb #+name: asymp_jasb
#+begin_src python :results output :exports none :noweb yes #+begin_src python :results output :exports none :noweb yes

3
share/qmckl/test_data/chbrclf/metadata.txt
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@ -2,9 +2,10 @@ rank_metadata_code 0
rank_metadata_author 0 rank_metadata_author 0
metadata_code_num_isSet 0 metadata_code_num_isSet 0
metadata_author_num_isSet 0 metadata_author_num_isSet 0
metadata_unsafe_isSet 0
len_metadata_package_version 6 len_metadata_package_version 6
metadata_package_version metadata_package_version
2.0.0 2.2.0
len_metadata_description 0 len_metadata_description 0
metadata_description metadata_description
metadata_code metadata_code