Documentation for module manybody_tersoff

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source: manybody_tersoff.F
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public Subroutines/Functions:

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SUBROUTINEdestroy_tersoff_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a)

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Arguments:
INTEGER,
POINTER
:: glob_loc_list(:,:) ...
REAL(dp),
POINTER
:: glob_cell_v(:,:) ...
INTEGER,
POINTER
:: glob_loc_list_a(:) ...

SUBROUTINEsetup_tersoff_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, cell)

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Arguments:
POINTER
:: nonbonded ...
POINTER
:: potparm ...
INTEGER,
POINTER
:: glob_loc_list(:,:) ...
REAL(dp),
POINTER
:: glob_cell_v(:,:) ...
INTEGER,
POINTER
:: glob_loc_list_a(:) ...
TYPE(cell_type),
POINTER
:: cell ...

SUBROUTINEtersoff_energy(pot_loc, tersoff, r_last_update_pbc, atom_a, atom_b, nloc_size, full_loc_list, loc_cell_v, cell_v, drij)

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Arguments:
REAL(dp),
INTENT(out)
:: pot_loc ...
POINTER
:: tersoff ...
TYPE(pos_type),
POINTER
:: r_last_update_pbc(:) ...
INTEGER,
INTENT(in)
:: atom_a ...
INTEGER,
INTENT(in)
:: atom_b ...
INTEGER,
INTENT(in)
:: nloc_size ...
INTEGER
:: full_loc_list(2,1:nloc_size) ...
REAL(dp)
:: loc_cell_v(3,1:nloc_size) ...
REAL(dp)
:: cell_v(3) ...
REAL(dp)
:: drij ...

SUBROUTINEtersoff_forces(tersoff, r_last_update_pbc, cell_v, n_loc_size, full_loc_list, loc_cell_v, iparticle, jparticle, f_nonbond, pv_nonbond, use_virial, rcutsq)

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Arguments:
POINTER
:: tersoff ...
TYPE(pos_type),
POINTER
:: r_last_update_pbc(:) ...
REAL(dp)
:: cell_v(3) ...
INTEGER,
INTENT(in)
:: n_loc_size ...
INTEGER
:: full_loc_list(2,1:n_loc_size) ...
REAL(dp)
:: loc_cell_v(3,1:n_loc_size) ...
INTEGER,
INTENT(in)
:: iparticle ...
INTEGER,
INTENT(in)
:: jparticle ...
REAL(dp),
INTENT(inout)
:: f_nonbond(:,:) ...
REAL(dp),
INTENT(inout)
:: pv_nonbond(:,:) ...
LOGICAL,
INTENT(in)
:: use_virial ...
REAL(dp),
INTENT(in)
:: rcutsq ...