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qp2/plugins/local/ao_extra_basis/dimensions_integrals.irp.f

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2024-12-04 15:58:59 +01:00
BEGIN_PROVIDER [ integer, n_pt_max_extra_basis_integrals ]
&BEGIN_PROVIDER [ integer, n_pt_max_extra_basis_i_x]
implicit none
BEGIN_DOC
! Number of points used in the numerical integrations.
END_DOC
integer :: n_pt_sup
integer :: prim_power_l_max
include 'utils/constants.include.F'
prim_power_l_max = maxval(ao_extra_power)
n_pt_max_extra_basis_integrals = 24 * prim_power_l_max + 4
n_pt_max_extra_basis_i_x = 8 * prim_power_l_max
ASSERT (n_pt_max_extra_basis_i_x-1 <= max_dim)
if (n_pt_max_extra_basis_i_x-1 > max_dim) then
print *, 'Increase max_dim in utils/constants.include.F to ', n_pt_max_extra_basis_i_x-1
stop 1
endif
END_PROVIDER