qmmm_per_elpot Module Reference

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, para_env, compatibility, qmmm_periodic, print_section, eps_mm_rspace, maxchrg, ncp, ncpl)
	Initialize the QMMM potential stored on vector, according the qmmm_coupl_type. More...
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. More...

Detailed Description

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

History

07.2005 created [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

qmmm_per_potential_init()

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,
		type(mp_para_env_type), pointer	para_env,
		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

qmmm_coupl_type	...
per_potentials	...
potentials	...
pgfs	...
qm_cell_small	...
mm_cell	...
para_env	...
compatibility	...
qmmm_periodic	...
print_section	...
eps_mm_rspace	...
maxchrg	...
ncp	...
ncpl	...

History

09.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 81 of file qmmm_per_elpot.F.

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qmmm_ewald_potential_init()

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

ewald_env	...
ewald_pw	...
qmmm_coupl_type	...
mm_cell	...
para_env	...
qmmm_periodic	...
print_section	...

History

10.2014 created [JGH]

Author

JGH

Definition at line 334 of file qmmm_per_elpot.F.

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