Documentation for module core_ppnl

Calculation of the non-local pseudopotential contribution to the core Hamiltonian = *h(i,j)*

source: core_ppnl.F
Loading...

public Subroutines/Functions:

...

SUBROUTINEbuild_core_ppnl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, eps_ppnl, nimages, cell_to_index, basis_type)

...

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
:: sap_ppnl(:) ...
REAL(dp),
INTENT(in)
:: eps_ppnl ...
INTEGER,
INTENT(in)
:: nimages ...
INTEGER,
POINTER
:: cell_to_index(:,:,:) ...
CHARACTER(*),
INTENT(in)
:: basis_type ...