qmmm_util Module Reference

Functions/Subroutines
subroutine, public	apply_qmmm_walls (qmmm_env)
	Apply QM quadratic walls in order to avoid QM atoms escaping from the QM Box. More...
subroutine, public	apply_qmmm_walls_reflective (force_env)
	Apply reflective QM walls in order to avoid QM atoms escaping from the QM Box. More...
subroutine, public	apply_qmmm_wrap (subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos)
	wrap positions (with mm periodicity) More...
subroutine, public	apply_qmmm_unwrap (subsys_mm, subsys_qm, qm_atom_index, saved_pos)
	... More...
subroutine, public	apply_qmmm_translate (qmmm_env)
	Apply translation to the full system in order to center the QM system into the QM box. More...
subroutine, public	spherical_cutoff_factor (spherical_cutoff, rij, factor)
	Computes a spherical cutoff factor for the QMMM interactions. More...

Detailed Description

History

09.2004 created [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

apply_qmmm_walls()

subroutine, public qmmm_util::apply_qmmm_walls

(

type(qmmm_env_type), pointer

qmmm_env

)

Apply QM quadratic walls in order to avoid QM atoms escaping from the QM Box.

Parameters

qmmm_env

...

History

02.2008 created

Author

Benjamin G Levine

Definition at line 61 of file qmmm_util.F.

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apply_qmmm_walls_reflective()

subroutine, public qmmm_util::apply_qmmm_walls_reflective

(

type(force_env_type), pointer

force_env

)

Apply reflective QM walls in order to avoid QM atoms escaping from the QM Box.

Parameters

force_env

...

History

08.2007 created [tlaino] - Zurich University

Author

Teodoro Laino

Definition at line 98 of file qmmm_util.F.

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apply_qmmm_wrap()

subroutine, public qmmm_util::apply_qmmm_wrap	(	type(cp_subsys_type), pointer	subsys_mm,
		type(cell_type), pointer	mm_cell,
		type(cp_subsys_type), optional, pointer	subsys_qm,
		integer, dimension(:), optional, pointer	qm_atom_index,
		real(dp), dimension(:, :), allocatable	saved_pos
	)

wrap positions (with mm periodicity)

Parameters

subsys_mm	...
mm_cell	...
subsys_qm	...
qm_atom_index	...
saved_pos	...

Definition at line 307 of file qmmm_util.F.

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apply_qmmm_unwrap()

subroutine, public qmmm_util::apply_qmmm_unwrap	(	type(cp_subsys_type), pointer	subsys_mm,
		type(cp_subsys_type), optional, pointer	subsys_qm,
		integer, dimension(:), optional, pointer	qm_atom_index,
		real(dp), dimension(:, :), allocatable	saved_pos
	)

...

Parameters

subsys_mm	...
subsys_qm	...
qm_atom_index	...
saved_pos	...

Definition at line 343 of file qmmm_util.F.

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apply_qmmm_translate()

subroutine, public qmmm_util::apply_qmmm_translate

(

type(qmmm_env_type), pointer

qmmm_env

)

Apply translation to the full system in order to center the QM system into the QM box.

Parameters

qmmm_env

...

History

08.2007 created [tlaino] - Zurich University

Author

Teodoro Laino

Definition at line 372 of file qmmm_util.F.

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spherical_cutoff_factor()

subroutine, public qmmm_util::spherical_cutoff_factor	(	real(kind=dp), dimension(2), intent(in)	spherical_cutoff,
		real(kind=dp), dimension(3), intent(in)	rij,
		real(kind=dp), intent(out)	factor
	)

Computes a spherical cutoff factor for the QMMM interactions.

Parameters

spherical_cutoff	...
rij	...
factor	...

History

08.2008 created

Author

Teodoro Laino

Definition at line 614 of file qmmm_util.F.

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