Documentation for module qs_ks_qmmm_methods

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source: qs_ks_qmmm_methods.F
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public Subroutines/Functions:

Initialize the ks_qmmm_env
Computes the contribution to the total energy of the QM/MM electrostatic coupling
Modify the hartree potential in order to include the QM/MM correction

SUBROUTINEks_qmmm_env_rebuild(qs_env, qmmm_env)

Initialize the ks_qmmm_env

Arguments:
OPTIONAL, POINTER
:: qs_env ...
POINTER
:: qmmm_env ...

SUBROUTINEqmmm_calculate_energy(qs_env, rho, v_qmmm, qmmm_energy)

Computes the contribution to the total energy of the QM/MM electrostatic coupling

Arguments:
POINTER
:: qs_env ...
TYPE(pw_p_type),
POINTER
:: rho(:) ...
TYPE(pw_p_type),
INTENT(in)
:: v_qmmm ...
REAL(dp),
INTENT(inout)
:: qmmm_energy ...

SUBROUTINEqmmm_modify_hartree_pot(v_hartree, v_qmmm, scale)

Modify the hartree potential in order to include the QM/MM correction

Arguments:
TYPE(pw_p_type),
INTENT(inout)
:: v_hartree ...
TYPE(pw_p_type),
INTENT(in)
:: v_qmmm ...
REAL(dp),
INTENT(in)
:: scale ...