Documentation for module core_ae

Calculation of the nuclear attraction contribution to the core Hamiltonian :we only calculate the non-screened part

source: core_ae.F
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public Subroutines/Functions:

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SUBROUTINEbuild_core_ae(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, nimages, cell_to_index)

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Arguments:
POINTER
:: matrix_h(:,:) ...
POINTER
:: matrix_p(:,:) ...
POINTER
:: force(:) ...
POINTER
:: virial ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
LOGICAL
:: use_virial ...
INTEGER
:: nder ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: sab_orb(:) ...
POINTER
:: sac_ae(:) ...
INTEGER,
INTENT(in)
:: nimages ...
INTEGER,
POINTER
:: cell_to_index(:,:,:) ...