qmmm_se_energy.F File Reference

#include "./base/base_uses.f90"

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

Functions/Subroutines
subroutine, public	qmmm_se_energy::build_se_qmmm_matrix (qs_env, qmmm_env, particles_mm, mm_cell, para_env)
	Constructs the 1-el semi-empirical hamiltonian. More...