(git:0de0cc2)
qmmm_se_forces.F File Reference

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Modules

module  qmmm_se_forces
 Calculation of the derivative of the QMMM Hamiltonian integral matrix <a|\sum_i q_i|b> for semi-empirical methods.
 

Functions/Subroutines

subroutine, public qmmm_se_forces::deriv_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. More...