qp2/src/becke_numerical_grid/atomic_number.irp.f

10 lines
202 B
Fortran

BEGIN_PROVIDER [ integer, grid_atomic_number, (nucl_num) ]
implicit none
BEGIN_DOC
! Atomic number used to adjust the grid
END_DOC
grid_atomic_number(:) = max(1,int(nucl_charge(:)))
END_PROVIDER