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Fix natorb with numerical integrals of Jastrow
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parent
a64d02ab42
commit
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19
configure
vendored
19
configure
vendored
@ -211,6 +211,7 @@ EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
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rm -rf trexio-${VERSION}
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tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
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cd trexio-${VERSION}
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./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
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@ -224,6 +225,7 @@ EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
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rm -rf trexio-${VERSION}
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tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
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cd trexio-${VERSION}
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./configure --prefix=\${QP_ROOT} CFLAGS="-g"
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@ -235,11 +237,24 @@ EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
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rm -rf qmckl-${VERSION}
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tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
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cd qmckl-${VERSION}
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./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
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make && make -j 4 check && make install
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EOF
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elif [[ ${PACKAGE} = qmckl-intel ]] ; then
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VERSION=0.5.4
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execute << EOF
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cd "\${QP_ROOT}"/external
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wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
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rm -rf qmckl-${VERSION}
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tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
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cd qmckl-${VERSION}
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./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
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make && make -j 4 check && make install
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EOF
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elif [[ ${PACKAGE} = gmp ]] ; then
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@ -378,13 +393,13 @@ fi
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TREXIO=$(find_lib -ltrexio)
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if [[ ${TREXIO} = $(not_found) ]] ; then
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error "TREXIO (trexio,trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
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error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
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fail
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fi
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QMCKL=$(find_lib -lqmckl)
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if [[ ${QMCKL} = $(not_found) ]] ; then
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error "QMCkl (qmckl) is not installed."
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error "QMCkl (qmckl | qmckl-intel) is not installed."
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fail
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fi
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@ -15,7 +15,20 @@ program tc_natorb_bi_ortho
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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if(j1b_type .ge. 100) then
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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endif
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read_wf = .True.
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touch read_wf
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@ -29,6 +29,12 @@
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write(*, '(100(F16.10,X))') -dm_tmp(:,i)
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enddo
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print *, ' Transition density matrix AO'
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do i = 1, ao_num
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write(*, '(100(F16.10,X))') tc_transition_matrix_ao(:,i,1,1)
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enddo
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stop
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thr_d = 1.d-6
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thr_nd = 1.d-6
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thr_deg = 1.d-3
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