diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 377d77e..1dd7ea4 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -85,11 +85,11 @@ int main() { Computed data: - |---------------+-----------------------------------+----------------------------------------------------------------------------------------| - |---------------+-----------------------------------+----------------------------------------------------------------------------------------| + |---------------+-------------------------+----------------------------------------------------------------------------------------| + |---------------+-------------------------+----------------------------------------------------------------------------------------| | ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions | - | ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | - |---------------+-----------------------------------+----------------------------------------------------------------------------------------| + | ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions | + |---------------+-------------------------+----------------------------------------------------------------------------------------| ** Data structure @@ -452,7 +452,6 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & integer*8 , intent(in) :: elec_num double precision , intent(in) :: ao_vgl(ao_num,elec_num,5) double precision , intent(in) :: coef_normalized(mo_num,ao_num) - double precision , intent(out) :: mo_vgl(mo_num,elec_num,5) logical*8 :: TransA, TransB double precision,dimension(:,:),allocatable :: mo_vgl_big