qmmm_se_energy Module Reference

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

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

Detailed Description

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

Author

Teodoro Laino 04.2007 [created]

Function/Subroutine Documentation

build_se_qmmm_matrix()

subroutine, public qmmm_se_energy::build_se_qmmm_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	particles_mm,
		type(cell_type), pointer	mm_cell,
		type(mp_para_env_type), pointer	para_env
	)

Constructs the 1-el semi-empirical hamiltonian.

Parameters

qs_env	...
qmmm_env	...
particles_mm	...
mm_cell	...
para_env	...

Author

Teodoro Laino 04.2007 [created]

Definition at line 87 of file qmmm_se_energy.F.

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