mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-18 11:21:44 +02:00
commit
754c795932
108
.github/workflows/test-build.yml
vendored
108
.github/workflows/test-build.yml
vendored
@ -18,70 +18,94 @@ jobs:
|
|||||||
- name: Install dependencies
|
- name: Install dependencies
|
||||||
run: sudo apt-get install emacs autoconf libhdf5-dev
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run: sudo apt-get install emacs autoconf libhdf5-dev
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||||||
|
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- name: Install trexio
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#- name: Install trexio from the distribution tarball
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|
# run: |
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|
# export TAG=v2.1.0
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||||||
|
# export VERSION=2.1.0
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||||||
|
# wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${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 4
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|
# sudo make install
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|
- name: Install the latest TREXIO from the GitHub clone
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run: |
|
run: |
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export TAG=v2.1.0
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git clone https://github.com/TREX-CoE/trexio.git
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export VERSION=2.1.0
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cd trexio
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wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
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./autogen.sh
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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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./configure --prefix=/usr
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make -j 8
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make -j 4
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sudo make install
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sudo make install
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|
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- name: Build
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- name: Build QMCkl
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run: |
|
run: |
|
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./autogen.sh
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./autogen.sh
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./configure --enable-silent-rules --enable-debug
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./configure --enable-silent-rules --enable-debug
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make -j 8
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make -j 4
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|
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- name: Run test
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- name: Run test
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run: |
|
run: make -j 4 check
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make -j check
|
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|
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- name: Archive test log file
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- name: Archive test log file
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if: failure()
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if: failure()
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uses: actions/upload-artifact@v2
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uses: actions/upload-artifact@v2
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with:
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with:
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name: test-report
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name: test-report-ubuntu
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path: test-suite.log
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path: test-suite.log
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|
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- name: Dist test
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- name: Dist test
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run: |
|
run: make distcheck
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make distcheck
|
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|
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- name: Archive test log file
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- name: Archive test log file
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if: failure()
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if: failure()
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uses: actions/upload-artifact@v2
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uses: actions/upload-artifact@v2
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||||||
with:
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with:
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name: dist-report
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name: dist-report-ubuntu
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path: test-suite.log
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path: test-suite.log
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|
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|
x86_macos:
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|
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# x86_macos:
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runs-on: macos-latest
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#
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name: x86 MacOS latest
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# runs-on: macos-latest
|
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# name: x86 MacOS latest
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steps:
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#
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- uses: actions/checkout@v2
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# steps:
|
- name: install dependencies
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||||||
# - uses: actions/checkout@v2
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run: brew install emacs hdf5 automake pkg-config
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# - name: install dependencies
|
|
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# run: |
|
- name: Symlink gfortran (macOS)
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# brew install gfortran-10
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if: runner.os == 'macOS'
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# brew install emacs
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run: |
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# brew install autoconf automake libtool
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# make sure gfortran is available
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# - name: install trexio
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# https://github.com/actions/virtual-environments/issues/2524
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# run: |
|
# https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml
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# wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
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sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran
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# tar -zxf trexio-1.0.0.tar.gz
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sudo mkdir /usr/local/gfortran
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# cd trexio-1.0.0
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sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib
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# ./configure
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gfortran --version
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# make -j 8
|
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# sudo make install
|
- name: Install the latest TREXIO from the GitHub clone
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# - name: Run test
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run: |
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# run: |
|
git clone https://github.com/TREX-CoE/trexio.git
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# ./autogen.sh
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cd trexio
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# ./configure --enable-silent-rules --enable-debug
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./autogen.sh
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# make -j 8
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./configure --prefix=${PWD}/_install --enable-silent-rules
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# make -j check
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make -j 4
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# make distcheck
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make install
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|
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- name: Build QMCkl
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|
run: |
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|
export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH
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|
./autogen.sh
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|
./configure --enable-silent-rules --enable-debug
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|
make -j 4
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|
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|
- name: Run test
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|
run: make -j 4 check
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|
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||||||
|
- name: Archive test log file
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||||||
|
if: failure()
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|
uses: actions/upload-artifact@v2
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with:
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|
name: test-report-macos
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|
path: test-suite.log
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|
@ -75,7 +75,6 @@ AC_PROG_CC
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m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
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m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
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AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
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AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
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AC_PROG_CC_C_O
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AC_PROG_CC_C_O
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AC_PROG_F77
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AC_PROG_FC
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AC_PROG_FC
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AC_PROG_FC_C_O
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AC_PROG_FC_C_O
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AC_FC_SRCEXT([f90])
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AC_FC_SRCEXT([f90])
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|
@ -349,7 +349,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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assert (ctx != NULL);
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ctx->jastrow.uninitialized = (1 << 6) - 1;
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ctx->jastrow.uninitialized = (1 << 5) - 1;
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|
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/* Default values */
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/* Default values */
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|
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@ -633,7 +633,6 @@ qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, con
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qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector);
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qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector);
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qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector);
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qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector);
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||||||
qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector);
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qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector);
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qmckl_exit_code qmckl_set_jastrow_dependencies (qmckl_context context);
|
|
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#+end_src
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#+end_src
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|
|
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#+NAME:pre2
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#+NAME:pre2
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@ -650,8 +649,8 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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ctx->jastrow.uninitialized &= ~mask;
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ctx->jastrow.uninitialized &= ~mask;
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ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
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ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
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if (ctx->jastrow.provided) {
|
if (ctx->jastrow.provided) {
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//qmckl_exit_code rc_ = qmckl_set_jastrow_dependencies(context);
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qmckl_exit_code rc_ = qmckl_finalize_jastrow(context);
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//if (rc_ != QMCKL_SUCCESS) return rc_;
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if (rc_ != QMCKL_SUCCESS) return rc_;
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}
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}
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|
|
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return QMCKL_SUCCESS;
|
return QMCKL_SUCCESS;
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@ -918,30 +917,6 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons
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<<post2>>
|
<<post2>>
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}
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}
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|
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qmckl_exit_code qmckl_set_jastrow_dependencies(qmckl_context context) {
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|
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<<pre2>>
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|
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|
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/* Check for electron data */
|
|
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if (!(ctx->electron.provided)) {
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return qmckl_failwith( context,
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|
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QMCKL_NOT_PROVIDED,
|
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||||||
"qmckl_provide_ee_distance",
|
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NULL);
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}
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|
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|
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/* Check for nucleus data */
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if (!(ctx->nucleus.provided)) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
|
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||||||
"qmckl_provide_en_distance",
|
|
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NULL);
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}
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|
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int32_t mask = 1 << 6;
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|
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<<post2>>
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}
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|
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|
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#+end_src
|
#+end_src
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|
|
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When the required information is completely entered, other data structures are
|
When the required information is completely entered, other data structures are
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@ -988,13 +963,9 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
|
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NULL);
|
NULL);
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}
|
}
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||||||
|
|
||||||
qmckl_exit_code rc = QMCKL_FAILURE;
|
qmckl_exit_code rc = QMCKL_SUCCESS;
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return rc;
|
return rc;
|
||||||
|
|
||||||
/* ----------------------------------- */
|
|
||||||
/* Start calculation of data */
|
|
||||||
/* ----------------------------------- */
|
|
||||||
|
|
||||||
|
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -1332,17 +1303,40 @@ integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, resc
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|||||||
end function qmckl_compute_asymp_jasb_f
|
end function qmckl_compute_asymp_jasb_f
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :tangle (eval c)
|
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||||
qmckl_exit_code qmckl_compute_asymp_jasb (
|
qmckl_exit_code qmckl_compute_asymp_jasb (
|
||||||
const qmckl_context context,
|
const qmckl_context context,
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||||||
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 ) {
|
||||||
// Put some code here
|
|
||||||
|
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;
|
return QMCKL_SUCCESS;
|
||||||
} // end function qmckl_exit_code
|
}
|
||||||
#+end_src
|
#+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"))
|
||||||
@ -1415,8 +1409,6 @@ rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
|
|||||||
assert(rc == QMCKL_SUCCESS);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
|
rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
|
||||||
assert(rc == QMCKL_SUCCESS);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
rc = qmckl_set_jastrow_dependencies(context);
|
|
||||||
assert(rc == QMCKL_SUCCESS);
|
|
||||||
|
|
||||||
/* Check if Jastrow is properly initialized */
|
/* Check if Jastrow is properly initialized */
|
||||||
assert(qmckl_jastrow_provided(context));
|
assert(qmckl_jastrow_provided(context));
|
||||||
@ -1619,6 +1611,70 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
|
|||||||
end function qmckl_compute_factor_ee_f
|
end function qmckl_compute_factor_ee_f
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||||
|
qmckl_exit_code qmckl_compute_factor_ee (
|
||||||
|
const qmckl_context context,
|
||||||
|
const int64_t walk_num,
|
||||||
|
const int64_t elec_num,
|
||||||
|
const int64_t up_num,
|
||||||
|
const int64_t bord_num,
|
||||||
|
const double* bord_vector,
|
||||||
|
const double* ee_distance_rescaled,
|
||||||
|
const double* asymp_jasb,
|
||||||
|
double* const factor_ee ) {
|
||||||
|
|
||||||
|
int ipar; // can we use a smaller integer?
|
||||||
|
double pow_ser, x, spin_fact, power_ser;
|
||||||
|
|
||||||
|
if (context == QMCKL_NULL_CONTEXT) {
|
||||||
|
return QMCKL_INVALID_CONTEXT;
|
||||||
|
}
|
||||||
|
|
||||||
|
if (walk_num <= 0) {
|
||||||
|
return QMCKL_INVALID_ARG_2;
|
||||||
|
}
|
||||||
|
|
||||||
|
if (elec_num <= 0) {
|
||||||
|
return QMCKL_INVALID_ARG_3;
|
||||||
|
}
|
||||||
|
|
||||||
|
if (bord_num <= 0) {
|
||||||
|
return QMCKL_INVALID_ARG_4;
|
||||||
|
}
|
||||||
|
|
||||||
|
for (int nw = 0; nw < walk_num; ++nw) {
|
||||||
|
factor_ee[nw] = 0.0; // put init array here.
|
||||||
|
for (int j = 0; j < elec_num; ++j ) {
|
||||||
|
for (int i = 0; i < j; ++i) {
|
||||||
|
x = ee_distance_rescaled[j + elec_num*(i + elec_num*nw)];
|
||||||
|
power_ser = 0.0;
|
||||||
|
spin_fact = 1.0;
|
||||||
|
ipar = 0; // index of asymp_jasb
|
||||||
|
|
||||||
|
for (int p = 1; p < bord_num; ++p) {
|
||||||
|
x = x * ee_distance_rescaled[j + elec_num*(i + elec_num*nw)];
|
||||||
|
power_ser = power_ser + bord_vector[p + 1] * x;
|
||||||
|
}
|
||||||
|
|
||||||
|
if(j <= up_num || i > up_num) {
|
||||||
|
spin_fact = 0.5;
|
||||||
|
ipar = 1;
|
||||||
|
}
|
||||||
|
|
||||||
|
factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \
|
||||||
|
ee_distance_rescaled[j + elec_num*(i + elec_num*nw)] / \
|
||||||
|
(1.0 + bord_vector[1] * \
|
||||||
|
ee_distance_rescaled[j + elec_num*(i + elec_num*nw)]) \
|
||||||
|
-asymp_jasb[ipar] + power_ser;
|
||||||
|
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
return QMCKL_SUCCESS;
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
#+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
#+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||||
|
|
||||||
#+RESULTS:
|
#+RESULTS:
|
||||||
@ -1638,47 +1694,6 @@ end function qmckl_compute_factor_ee_f
|
|||||||
|
|
||||||
#+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
#+CALL: generate_c_interface(table=qmckl_factor_ee_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_factor_ee &
|
|
||||||
(context, &
|
|
||||||
walk_num, &
|
|
||||||
elec_num, &
|
|
||||||
up_num, &
|
|
||||||
bord_num, &
|
|
||||||
bord_vector, &
|
|
||||||
ee_distance_rescaled, &
|
|
||||||
asymp_jasb, &
|
|
||||||
factor_ee) &
|
|
||||||
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 :: walk_num
|
|
||||||
integer (c_int64_t) , intent(in) , value :: elec_num
|
|
||||||
integer (c_int64_t) , intent(in) , value :: up_num
|
|
||||||
integer (c_int64_t) , intent(in) , value :: bord_num
|
|
||||||
real (c_double ) , intent(in) :: bord_vector(bord_num + 1)
|
|
||||||
real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
|
|
||||||
real (c_double ) , intent(in) :: asymp_jasb(2)
|
|
||||||
real (c_double ) , intent(out) :: factor_ee(walk_num)
|
|
||||||
|
|
||||||
integer(c_int32_t), external :: qmckl_compute_factor_ee_f
|
|
||||||
info = qmckl_compute_factor_ee_f &
|
|
||||||
(context, &
|
|
||||||
walk_num, &
|
|
||||||
elec_num, &
|
|
||||||
up_num, &
|
|
||||||
bord_num, &
|
|
||||||
bord_vector, &
|
|
||||||
ee_distance_rescaled, &
|
|
||||||
asymp_jasb, &
|
|
||||||
factor_ee)
|
|
||||||
|
|
||||||
end function qmckl_compute_factor_ee
|
|
||||||
#+end_src
|
|
||||||
|
|
||||||
*** Test
|
*** Test
|
||||||
#+begin_src python :results output :exports none :noweb yes
|
#+begin_src python :results output :exports none :noweb yes
|
||||||
|
@ -2,10 +2,12 @@ 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
|
||||||
metadata_author
|
metadata_author
|
||||||
|
metadata_unsafe_isSet 0
|
||||||
|
Loading…
Reference in New Issue
Block a user