mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-17 10:51:44 +02:00
Merge branch 'master' of github.com:TREX-CoE/qmckl
This commit is contained in:
commit
e9f79c144a
108
.github/workflows/test-build.yml
vendored
108
.github/workflows/test-build.yml
vendored
@ -18,70 +18,94 @@ jobs:
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- name: Install dependencies
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- name: Install dependencies
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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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- 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: |
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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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- name: Build
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- name: Build QMCkl
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run: |
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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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- name: Run test
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- name: Run test
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run: |
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run: make -j 4 check
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make -j check
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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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- name: Dist test
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- name: Dist test
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run: |
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run: make distcheck
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make distcheck
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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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x86_macos:
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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:
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- 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: |
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- 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: |
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# 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
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- 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: |
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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=${PWD}/_install --enable-silent-rules
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# make -j check
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make -j 4
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# make distcheck
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make install
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- name: Build QMCkl
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run: |
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export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH
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./autogen.sh
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./configure --enable-silent-rules --enable-debug
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make -j 4
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- name: Run test
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run: make -j 4 check
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- name: Archive test log file
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if: failure()
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uses: actions/upload-artifact@v2
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with:
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name: test-report-macos
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path: test-suite.log
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@ -75,7 +75,6 @@ AC_PROG_CC
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m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
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m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
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AS_IF([test "$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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@ -64,7 +64,6 @@
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(org-babel-lob-ingest "../tools/lib.org")
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+end_src
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#+begin_src c :tangle (eval h_private_func)
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#+begin_src c :tangle (eval h_private_func)
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#ifndef QMCKL_JASTROW_HPF
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#ifndef QMCKL_JASTROW_HPF
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#define QMCKL_JASTROW_HPF
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#define QMCKL_JASTROW_HPF
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@ -1352,43 +1351,55 @@ integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, resc
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end function qmckl_compute_asymp_jasb_f
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end function qmckl_compute_asymp_jasb_f
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#+end_src
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_asymp_jasb (
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const qmckl_context context,
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const int64_t bord_num,
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const double* bord_vector,
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const double rescale_factor_kappa_ee,
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double* const asymp_jasb ) {
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double kappa_inv, x, asym_one;
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kappa_inv = 1.0 / rescale_factor_kappa_ee;
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if (context == QMCKL_NULL_CONTEXT){
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return QMCKL_INVALID_CONTEXT;
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}
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if (bord_num <= 0) {
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return QMCKL_INVALID_ARG_2;
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}
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asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv);
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asymp_jasb[0] = asym_one;
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asymp_jasb[1] = 0.5 * asym_one;
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for (int i = 0 ; i <= 1; ++i) {
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x = kappa_inv;
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for (int p = 1; p < bord_num; ++p){
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x = x * kappa_inv;
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asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x;
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}
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}
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+RESULTS:
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#+BEGIN_src c :tangle (eval h_func) :comments org
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_asymp_jasb (
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qmckl_exit_code qmckl_compute_asymp_jasb (
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const qmckl_context context,
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const qmckl_context context,
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const int64_t bord_num,
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const int64_t bord_num,
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const double* bord_vector,
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const double* bord_vector,
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const double rescale_factor_kappa_ee,
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const double rescale_factor_kappa_ee,
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double* const asymp_jasb );
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double* const asymp_jasb );
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#+END_src
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+BEGIN_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_asymp_jasb &
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(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: bord_num
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real (c_double ) , intent(in) :: bord_vector(bord_num + 1)
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real (c_double ) , intent(in) , value :: rescale_factor_kappa_ee
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real (c_double ) , intent(out) :: asymp_jasb(2)
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integer(c_int32_t), external :: qmckl_compute_asymp_jasb_f
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info = qmckl_compute_asymp_jasb_f &
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(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb)
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end function qmckl_compute_asymp_jasb
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#+END_src
|
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*** Test
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*** Test
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#+name: asymp_jasb
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#+name: asymp_jasb
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#+begin_src python :results output :exports none :noweb yes
|
#+begin_src python :results output :exports none :noweb yes
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|
@ -2,9 +2,10 @@ rank_metadata_code 0
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rank_metadata_author 0
|
rank_metadata_author 0
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metadata_code_num_isSet 0
|
metadata_code_num_isSet 0
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metadata_author_num_isSet 0
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metadata_author_num_isSet 0
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|
metadata_unsafe_isSet 0
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len_metadata_package_version 6
|
len_metadata_package_version 6
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metadata_package_version
|
metadata_package_version
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2.0.0
|
2.2.0
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len_metadata_description 0
|
len_metadata_description 0
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metadata_description
|
metadata_description
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metadata_code
|
metadata_code
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||||||
|
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