qmmm_se_forces Module Reference

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

Functions/Subroutines
subroutine, public	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...

Detailed Description

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

Author

Teodoro Laino - 04.2007 [tlaino]

Function/Subroutine Documentation

deriv_se_qmmm_matrix()

subroutine, public qmmm_se_forces::deriv_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,
		logical, intent(in), optional	calc_force,
		real(kind=dp), dimension(:, :), pointer	Forces,
		real(kind=dp), dimension(:, :), pointer	Forces_added_charges
	)

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

Parameters

qs_env	...
qmmm_env	...
particles_mm	...
mm_cell	...
para_env	...
calc_force	...
Forces	...
Forces_added_charges	...

Author

Teodoro Laino 04.2007 [created]

Definition at line 76 of file qmmm_se_forces.F.

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