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Fix natorb with numerical integrals of Jastrow

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This commit is contained in:
Anthony Scemama 2023-10-13 15:10:51 +02:00
parent a64d02ab42
commit a4a799837b
3 changed files with 37 additions and 3 deletions
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19
configure vendored
View File

@ -211,6 +211,7 @@ EOF
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
rm -rf trexio-${VERSION}
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
cd trexio-${VERSION} cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g' ./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
@ -224,6 +225,7 @@ EOF
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
rm -rf trexio-${VERSION}
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
cd trexio-${VERSION} cd trexio-${VERSION}
./configure --prefix=\${QP_ROOT} CFLAGS="-g" ./configure --prefix=\${QP_ROOT} CFLAGS="-g"
@ -235,11 +237,24 @@ EOF
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
rm -rf qmckl-${VERSION}
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
cd qmckl-${VERSION} cd qmckl-${VERSION}
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g' ./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
make && make -j 4 check && make install make && make -j 4 check && make install
EOF EOF
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
VERSION=0.5.4
execute << EOF
cd "\${QP_ROOT}"/external
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
rm -rf qmckl-${VERSION}
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
cd qmckl-${VERSION}
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
make && make -j 4 check && make install
EOF
elif [[ ${PACKAGE} = gmp ]] ; then elif [[ ${PACKAGE} = gmp ]] ; then
@ -378,13 +393,13 @@ fi
TREXIO=$(find_lib -ltrexio) TREXIO=$(find_lib -ltrexio)
if [[ ${TREXIO} = $(not_found) ]] ; then if [[ ${TREXIO} = $(not_found) ]] ; then
error "TREXIO (trexio,trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5" error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
fail fail
fi fi
QMCKL=$(find_lib -lqmckl) QMCKL=$(find_lib -lqmckl)
if [[ ${QMCKL} = $(not_found) ]] ; then if [[ ${QMCKL} = $(not_found) ]] ; then
error "QMCkl (qmckl) is not installed." error "QMCkl (qmckl | qmckl-intel) is not installed."
fail fail
fi fi

13
src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f
View File

@ -17,6 +17,19 @@ program tc_natorb_bi_ortho
my_n_pt_a_grid = tc_grid1_a my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
if(j1b_type .ge. 100) then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
endif
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf

6
src/tc_bi_ortho/tc_natorb.irp.f
View File

@ -29,6 +29,12 @@
write(*, '(100(F16.10,X))') -dm_tmp(:,i) write(*, '(100(F16.10,X))') -dm_tmp(:,i)
enddo enddo
print *, ' Transition density matrix AO'
do i = 1, ao_num
write(*, '(100(F16.10,X))') tc_transition_matrix_ao(:,i,1,1)
enddo
stop
thr_d = 1.d-6 thr_d = 1.d-6
thr_nd = 1.d-6 thr_nd = 1.d-6
thr_deg = 1.d-3 thr_deg = 1.d-3