diff --git a/scripts/get_basis.sh b/scripts/get_basis.sh index 1d4e7472..9f959110 100755 --- a/scripts/get_basis.sh +++ b/scripts/get_basis.sh @@ -43,8 +43,8 @@ then exit 1 fi -#${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" $atoms -cp /home/razoa/quantum_package/scripts/pseudo/burkatzki_dz.basis ${tmpfile} -echo ${tmpfile} +#${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" + +${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" diff --git a/src/MonoInts/pot_ao_ints.irp.f b/src/MonoInts/pot_ao_ints.irp.f index 820ae937..6f35a117 100644 --- a/src/MonoInts/pot_ao_ints.irp.f +++ b/src/MonoInts/pot_ao_ints.irp.f @@ -21,33 +21,33 @@ ! integer klocmax -! integer, allocatable :: n_k(:) -! double precision, allocatable :: v_k(:), dz_k(:) + integer, allocatable :: n_k(:) + double precision, allocatable :: v_k(:), dz_k(:) + + call ezfio_get_pseudo_klocmax(klocmax) + + allocate(n_k(klocmax),v_k(klocmax), dz_k(klocmax)) + + call ezfio_get_pseudo_v_k(v_k) + call ezfio_get_pseudo_n_k(n_k) + call ezfio_get_pseudo_dz_k(dz_k) + +! klocmax = 3 ! -! call ezfio_get_pseudo_klocmax(klocmax) +! integer :: n_k(3) +! double precision :: v_k(3), dz_k(3) ! -! allocate(n_k(klocmax),v_k(klocmax), dz_k(klocmax)) +! v_k(1) = 1.00000000d0 +! v_k(2) = 5.35838717 +! v_k(3) = -2.07764789 ! -! call ezfio_get_pseudo_v_k(v_k) -! call ezfio_get_pseudo_n_k(n_k) -! call ezfio_get_pseudo_dz_k(dz_k) - - klocmax = 3 - - integer :: n_k(3) - double precision :: v_k(3), dz_k(3) - - v_k(1) = 1.00000000d0 - v_k(2) = 5.35838717 - v_k(3) = -2.07764789 - - n_k(1) = -1 - n_k(2) = 1 - n_k(3) = 0 - - dz_k(1) = 5.35838717 - dz_k(2) = 3.67918975 - dz_k(3) = 1.60507673 +! n_k(1) = -1 +! n_k(2) = 1 +! n_k(3) = 0 +! +! dz_k(1) = 5.35838717 +! dz_k(2) = 3.67918975 +! dz_k(3) = 1.60507673 print*, "klocmax", klocmax