Setting up the potential for QM/MM periodic boundary conditions calculations. More...

Functions/Subroutines
subroutine, public	qmmm_per_potential_init (qmmm_coupl_type, per_potentials, potentials, pgfs, qm_cell_small, mm_cell, compatibility, qmmm_periodic, print_section, eps_mm_rspace, maxchrg, ncp, ncpl)
	Initialize the QMMM potential stored on vector, according the qmmm_coupl_type.

subroutine, public	qmmm_ewald_potential_init (ewald_env, ewald_pw, qmmm_coupl_type, mm_cell, para_env, qmmm_periodic, print_section)
	Initialize the QMMM Ewald potential needed for QM-QM Coupling using point charges.

Detailed Description

Setting up the potential for QM/MM periodic boundary conditions calculations.

Function/Subroutine Documentation

subroutine, public qmmm_per_elpot::qmmm_per_potential_init	(	integer, intent(in)	qmmm_coupl_type,
		type(qmmm_per_pot_p_type), dimension(:), pointer	per_potentials,
		type(qmmm_pot_p_type), dimension(:), pointer	potentials,
		type(qmmm_gaussian_p_type), dimension(:), pointer	pgfs,
		type(cell_type), pointer	qm_cell_small,
		type(cell_type), pointer	mm_cell,
		logical, intent(in)	compatibility,
		type(section_vals_type), pointer	qmmm_periodic,
		type(section_vals_type), pointer	print_section,
		real(kind=dp), intent(in)	eps_mm_rspace,
		real(kind=dp), intent(in)	maxchrg,
		integer, dimension(3), intent(in)	ncp,
		integer, dimension(3), intent(in)	ncpl
	)

Initialize the QMMM potential stored on vector, according the qmmm_coupl_type.

Parameters

Definition at line 80 of file qmmm_per_elpot.F.

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subroutine, public qmmm_per_elpot::qmmm_ewald_potential_init	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		integer, intent(in)	qmmm_coupl_type,
		type(cell_type), pointer	mm_cell,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	qmmm_periodic,
		type(section_vals_type), pointer	print_section
	)

Initialize the QMMM Ewald potential needed for QM-QM Coupling using point charges.

Parameters

Definition at line 330 of file qmmm_per_elpot.F.

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