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working bug ugly pot_ao_ints

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This commit is contained in:
Thomas Applencourt 2015-04-10 16:02:21 +02:00
parent 0ebbe6f820
commit c1d69942c0
2 changed files with 27 additions and 27 deletions
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6
scripts/get_basis.sh
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@ -43,8 +43,8 @@ then
exit 1 exit 1
fi 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"

48
src/MonoInts/pot_ao_ints.irp.f
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@ -21,33 +21,33 @@
! !
integer klocmax integer klocmax
! integer, allocatable :: n_k(:) integer, allocatable :: n_k(:)
! double precision, allocatable :: v_k(:), dz_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) ! n_k(1) = -1
! call ezfio_get_pseudo_n_k(n_k) ! n_k(2) = 1
! call ezfio_get_pseudo_dz_k(dz_k) ! n_k(3) = 0
!
klocmax = 3 ! dz_k(1) = 5.35838717
! dz_k(2) = 3.67918975
integer :: n_k(3) ! dz_k(3) = 1.60507673
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
print*, "klocmax", klocmax print*, "klocmax", klocmax