Documentation for module qmmm_se_forces

Calculation of the derivative of the QMMM Hamiltonian integral

source: qmmm_se_forces.F
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public Subroutines/Functions:

Constructs the derivative w.r.t. 1-el semi-empirical hamiltonian QMMM terms

SUBROUTINEderiv_se_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env, calc_force, forces, forces_added_charges)

Constructs the derivative w.r.t. 1-el semi-empirical hamiltonian QMMM terms

Arguments:
POINTER
:: qs_env ...
POINTER
:: qmmm_env ...
POINTER
:: particles_mm(:) ...
TYPE(cell_type),
POINTER
:: mm_cell ...
POINTER
:: para_env ...
LOGICAL,
INTENT(in),
OPTIONAL
:: calc_force ...
REAL(dp),
POINTER
:: forces(:,:) ...
REAL(dp),
POINTER
:: forces_added_charges(:,:) ...