Initialize the use of the gaussians to treat the QMMM coupling potential. More...

Functions/Subroutines
subroutine, public	qmmm_gaussian_initialize (qmmm_gaussian_fns, para_env, pw_env, mm_el_pot_radius, mm_el_pot_radius_corr, qmmm_coupl_type, eps_mm_rspace, maxradius, maxchrg, compatibility, print_section, qmmm_section)
	Initialize the Gaussian QMMM Environment.

Detailed Description

Initialize the use of the gaussians to treat the QMMM coupling potential.

Function/Subroutine Documentation

subroutine, public qmmm_gaussian_init::qmmm_gaussian_initialize	(	type(qmmm_gaussian_p_type), dimension(:), pointer	qmmm_gaussian_fns,
		type(mp_para_env_type), pointer	para_env,
		type(pw_env_type), pointer	pw_env,
		real(kind=dp), dimension(:), pointer	mm_el_pot_radius,
		real(kind=dp), dimension(:), pointer	mm_el_pot_radius_corr,
		integer, intent(in)	qmmm_coupl_type,
		real(kind=dp), intent(in)	eps_mm_rspace,
		real(kind=dp), dimension(:), pointer	maxradius,
		real(kind=dp), intent(in)	maxchrg,
		logical, intent(in)	compatibility,
		type(section_vals_type), pointer	print_section,
		type(section_vals_type), pointer	qmmm_section
	)

Initialize the Gaussian QMMM Environment.

Parameters

Definition at line 69 of file qmmm_gaussian_init.F.

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