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https://github.com/TREX-CoE/qmckl.git
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Workflows
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parent
cbc8b9bd58
commit
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100
.github/workflows/test-build.yml
vendored
100
.github/workflows/test-build.yml
vendored
@ -147,60 +147,46 @@ jobs:
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name: test-report-ubuntu-debug
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path: _build_hpc/test-suite.log
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# x86_macos:
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#
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# runs-on: macos-latest
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# name: x86 MacOS latest
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#
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# steps:
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# - uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791
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# - name: install dependencies
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# run: brew install emacs hdf5 automake pkg-config
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#
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# - name: Symlink gfortran (macOS)
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# if: runner.os == 'macOS'
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# run: |
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# # make sure gfortran is available
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# # https://github.com/actions/virtual-environments/issues/2524
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# # https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml
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# sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran
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# sudo mkdir /usr/local/gfortran
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# sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib
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# gfortran --version
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#
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# - name: Install the latest TREXIO from the GitHub clone
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# run: |
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# git clone https://github.com/TREX-CoE/trexio.git
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# cd trexio
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# ./autogen.sh
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# ./configure --prefix=${PWD}/_install --enable-silent-rules
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# make -j 4
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# make install
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#
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# - name: Test TREXIO
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# run: make -j 4 check
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# working-directory: trexio
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#
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# - name: Archive TREXIO test log file
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# if: failure()
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# uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2
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# with:
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# name: test-report-trexio-macos
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# path: trexio/test-suite.log
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#
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# - name: Build QMCkl
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# run: |
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# export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH
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# ./autogen.sh
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# ./configure CC=gcc-10 FC=gfortran-10 --enable-silent-rules
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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@82c141cc518b40d92cc801eee768e7aafc9c2fa2
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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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macos:
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runs-on: macos-12
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name: x86 MacOS 12
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steps:
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- uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791
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- name: Install dependencies
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run: |
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brew install emacs
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brew install automake
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brew install hdf5
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brew --prefix hdf5
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- name: Install the latest TREXIO from the GitHub clone
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run: |
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git clone https://github.com/TREX-CoE/trexio.git
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cd trexio
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./autogen.sh
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./configure FC=gfortran-12 --enable-silent-rules
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make -j 4
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sudo make install
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- name: Compile QMCkl in HPC mode
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run: |
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./autogen.sh
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mkdir _build_hpc
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cd _build_hpc
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../configure --enable-hpc FC=gfortran-12
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make -j2
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- name: Run test
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run: make -j2 check
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working-directory: _build_hpc
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- name: Archive test log file
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if: failure()
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uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2
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with:
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name: test-report-macos-x86
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path: _build_hpc/test-suite.log
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@ -490,6 +490,17 @@ Execution time : 5.608000 seconds
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printf("\n");
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}
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// Clean-up and exit
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free(mo_value);
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free(overlap);
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rc = qmckl_context_destroy(context);
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if (rc != QMCKL_SUCCESS) {
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fprintf(stderr, "Error destroying context)\n");
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exit(1);
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}
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return 0;
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}
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#+end_src
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@ -499,6 +510,176 @@ Execution time : 5.608000 seconds
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200 0.039017 -0.013066 -0.000000 -0.001935 -0.000000 -0.003829 -0.000000 0.000996 -0.000000 0.000000 -0.003733 0.000000 0.000065 -0.000000 -0.000000 -0.002220 -0.000000 -0.001961 0.000000 0.000000 -0.004182 0.000000 -0.000000 -0.000165 -0.002445 0.000000 -0.000000 0.000000 0.001985 0.000000 0.001685 -0.000000 -0.002899 0.000000 0.000000 0.000000 -0.000000 0.002591 0.000000 -0.000000 0.000000 0.002385 0.000000 -0.011086 0.000000 -0.003885 0.000000 -0.000000 0.003602 -0.000000 0.000000 -0.003241 0.000000 0.000000 0.002613 -0.007344 -0.000000 -0.000000 0.000000 0.000017 0.000000 0.000000 0.000000 -0.008719 0.000000 -0.001358 -0.003233 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.003778 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.001190 0.000000 0.000000 -0.000000 0.005578 -0.000000 -0.001502 0.003899 -0.000000 -0.000000 0.000000 -0.003291 -0.001775 -0.000000 -0.002374 0.000000 -0.000000 -0.000000 -0.000000 -0.001290 -0.000000 0.002178 0.000000 0.000000 0.000000 -0.001252 0.000000 -0.000000 -0.000926 0.000000 -0.000000 -0.013130 -0.000000 0.012124 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.025194 0.000343 -0.000000 0.000000 -0.000000 -0.004421 0.000000 0.000000 -0.000599 -0.000000 0.005289 0.000000 -0.000000 0.012826 -0.000000 0.000000 0.006190 0.000000 0.000000 -0.000000 0.000000 -0.000321 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001499 -0.006629 0.000000 0.000000 0.000000 -0.000000 0.008737 -0.000000 0.006880 0.000000 -0.001851 -0.000000 -0.000000 0.000000 -0.007464 0.000000 0.010298 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000540 0.000000 -0.006616 -0.000000 0.000000 -0.002927 -0.000000 0.000000 0.010352 0.000000 -0.003103 -0.000000 -0.007640 -0.000000 -0.000000 0.005302 0.000000 0.000000 -0.000000 -0.000000 -0.010181 0.000000 -0.001108 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000998 -0.009754 0.013562 0.000000 -0.000000 0.887510
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#+end_example
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** Fortran
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Here is the same piece of code translated in Fortran
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#+begin_src f90
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#include <qmckl_f.F90>
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program main
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use iso_c_binding
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use qmckl
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implicit none
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! Declare variables
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integer :: argc
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character(128) :: trexio_filename, err_msg
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integer(qmckl_exit_code) :: rc
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integer(qmckl_context) :: context
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integer*8 :: nucl_num, mo_num, point_num
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double precision, allocatable :: nucl_coord(:,:)
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integer*8 :: nx(3)
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double precision, dimension(3) :: shift, step, rmin, rmax
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double precision, allocatable :: mo_value(:,:), overlap(:,:), point(:), linspace(:,:)
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double precision :: before, after, dr
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integer*8 :: i,j,k,m
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! Initialize variables
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err_msg = ' '
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argc = command_argument_count()
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if (argc /= 1) then
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print *, "Usage: ./program <TREXIO filename>"
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stop -1
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end if
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call get_command_argument(1, trexio_filename)
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rc = QMCKL_SUCCESS
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! Create a QMCkl context
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context = qmckl_context_create()
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! Read the TREXIO file into the context
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rc = qmckl_trexio_read(context, trim(trexio_filename), len(trexio_filename)*1_8)
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if (rc /= QMCKL_SUCCESS) then
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call qmckl_string_of_error(rc, err_msg)
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write(*,*) "Error reading TREXIO file:", err_msg
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stop -1
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end if
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! Retrieve the number of nuclei
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rc = qmckl_get_nucleus_num(context, nucl_num)
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if (rc /= QMCKL_SUCCESS) then
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call qmckl_string_of_error(rc, err_msg)
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write(*,*) "Error getting nucl_num:", err_msg
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stop -1
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end if
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! Retrieve the nuclear coordinates
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allocate(nucl_coord(3, nucl_num))
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rc = qmckl_get_nucleus_coord(context, 'N', nucl_coord, nucl_num * 3_8)
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if (rc /= QMCKL_SUCCESS) then
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call qmckl_string_of_error(rc, err_msg)
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write(*,*) "Error getting nucl_coord:", err_msg
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stop -1
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end if
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! Retrieve the number of MOs
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rc = qmckl_get_mo_basis_mo_num(context, mo_num)
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if (rc /= QMCKL_SUCCESS) then
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call qmckl_string_of_error(rc, err_msg)
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write(*,*) "Error getting mo_num:", err_msg
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stop -1
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end if
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! Initialize grid points for the calculation
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nx = (/ 120, 120, 120 /)
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shift = (/ 5.d0, 5.d0, 5.d0 /)
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point_num = nx(1) * nx(2) * nx(3)
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! Initialize rmin and rmax
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rmin = nucl_coord(:,1)
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rmax = nucl_coord(:,1)
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! Update rmin and rmax based on nucl_coord
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do i = 1, 3
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do j = 1, nucl_num
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rmin(i) = min(nucl_coord(i,j), rmin(i))
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rmax(i) = max(nucl_coord(i,j), rmax(i))
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end do
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end do
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! Apply shift
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rmin = rmin - shift
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rmax = rmax + shift
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! Initialize linspace and step
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allocate(linspace(3, maxval(nx)))
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do i = 1, 3
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step(i) = (rmax(i) - rmin(i)) / real(nx(i) - 1, 8)
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do j = 1, nx(i)
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linspace(i, j) = rmin(i) + (j - 1) * step(i)
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end do
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end do
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! Initialize point array
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allocate(point(3 * point_num))
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m = 1
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do i = 1, nx(1)
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do j = 1, nx(2)
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do k = 1, nx(3)
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point(m) = linspace(1, i); m = m + 1
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point(m) = linspace(2, j); m = m + 1
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point(m) = linspace(3, k); m = m + 1
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end do
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end do
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end do
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deallocate(linspace)
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! Set points in QMCKL context
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rc = qmckl_set_point(context, 'N', point_num, point, point_num * 3)
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if (rc /= QMCKL_SUCCESS) then
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call qmckl_string_of_error(rc, err_msg)
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write(*,*) "Error setting point:", err_msg
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stop -1
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end if
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! Perform the actual calculation and measure the time taken
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call cpu_time(before)
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allocate(mo_value(point_num, mo_num))
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rc = qmckl_get_mo_basis_mo_value(context, mo_value, point_num * mo_num)
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if (rc /= QMCKL_SUCCESS) then
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call qmckl_string_of_error(rc, err_msg)
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write(*,*) "Error getting mo_value:", err_msg
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stop
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end if
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call cpu_time(after)
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write(*,*) "Number of MOs:", mo_num
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write(*,*) "Number of grid points:", point_num
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write(*,*) "Execution time:", (after - before), "seconds"
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! Compute the overlap matrix
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dr = step(1) * step(2) * step(3)
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allocate(overlap(mo_num, mo_num))
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rc = qmckl_dgemm(context, 'N', 'T', mo_num, mo_num, point_num, dr, &
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mo_value, mo_num, mo_value, mo_num, 0.d0, overlap, mo_num)
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! Print the overlap matrix
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do i = 1, mo_num
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write(*,'(i4)', advance='no') i
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do j = 1, mo_num
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write(*,'(f8.4)', advance='no') overlap(i, j)
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end do
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write(*,*)
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end do
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! Clean-up and exit
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deallocate(mo_value, overlap)
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rc = qmckl_context_destroy(context)
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if (rc /= QMCKL_SUCCESS) then
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call qmckl_string_of_error(rc, err_msg)
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write(*,*) "Error destroying context:", err_msg
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stop -1
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end if
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end program main
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#+end_src
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* Fortran
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** Checking errors
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