Documentation for module qs_dftb_coulomb

Calculation of Coulomb contributions in DFTB

source: qs_dftb_coulomb.F
Loading...

public Subroutines/Functions:

...
...
...

SUBROUTINEbuild_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)

...

Arguments:
POINTER
:: qs_env ...
POINTER
:: ks_matrix(:,:) ...
POINTER
:: rho ...
REAL(dp)
:: mcharge(:) ...
POINTER
:: energy ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
LOGICAL,
INTENT(in)
:: just_energy ...

SUBROUTINEdftb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial, atprop)

...

Arguments:
REAL(dp),
INTENT(inout)
:: gmcharge(:,:) ...
REAL(dp),
INTENT(in)
:: mcharge(:) ...
REAL(dp),
INTENT(in)
:: alpha ...
POINTER
:: n_list(:) ...
POINTER
:: virial ...
LOGICAL,
INTENT(in)
:: use_virial ...
POINTER
:: atprop ...

SUBROUTINEdftb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, gmcharge, mcharge, calculate_forces, virial, use_virial, atprop)

...

Arguments:
POINTER
:: ewald_env ...
POINTER
:: ewald_pw ...
INTENT(in)
:: particle_set(:) ...
TYPE(cell_type),
POINTER
:: box ...
REAL(dp),
INTENT(inout)
:: gmcharge(:,:) ...
REAL(dp),
INTENT(inout)
:: mcharge(:) ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
POINTER
:: virial ...
LOGICAL,
INTENT(in)
:: use_virial ...
POINTER
:: atprop ...