qmmm_se_forces.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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.