qmmm_types_low Module Reference

Data Types
type	add_set_type
	... More...
type	add_shell_type
	parameters for core-shell model potentials More...
type	qmmm_env_mm_type
	... More...
type	qmmm_env_qm_type
	... More...
type	qmmm_imomm_link_type
	LINKs IMOMM. More...
type	qmmm_links_type
	LINKs summary. More...
type	qmmm_per_pot_p_type
type	qmmm_per_pot_type
	Periodic Potential. More...
type	qmmm_pot_p_type
type	qmmm_pot_type
	Real Space Potential. More...

Functions/Subroutines
subroutine, public	qmmm_env_mm_create (qmmm_env)
	...
subroutine, public	qmmm_env_mm_release (qmmm_env)
	releases the given qmmm_env (see doc/ReferenceCounting.html)
subroutine, public	qmmm_env_qm_create (qmmm_env)
	...
subroutine, public	qmmm_env_qm_release (qmmm_env)
	releases the given qmmm_env (see doc/ReferenceCounting.html)
subroutine, public	add_set_release (added_charges)
	deallocates the add_set_release
subroutine, public	create_add_set_type (added_charges, ndim)
	creates the add_set_type structure
subroutine, public	create_add_shell_type (added_shells, ndim)
	creates the add_shell_type structure

Variables
integer, parameter, public	force_mixing_label_none = -1
integer, parameter, public	force_mixing_label_qm_core_list = 10
integer, parameter, public	force_mixing_label_qm_core = 9
integer, parameter, public	force_mixing_label_qm_dynamics_list = 8
integer, parameter, public	force_mixing_label_qm_dynamics = 7
integer, parameter, public	force_mixing_label_buffer_list = 6
integer, parameter, public	force_mixing_label_buffer = 5
integer, parameter, public	force_mixing_label_termination = 4

Detailed Description

History

05.2004 created [fawzi]

Author

Fawzi Mohamed

Function/Subroutine Documentation

qmmm_env_mm_create()

subroutine, public qmmm_types_low::qmmm_env_mm_create

(

type(qmmm_env_mm_type), intent(out)

qmmm_env

)

...

Parameters

qmmm_env

...

Author

Teodoro Laino

Definition at line 258 of file qmmm_types_low.F.

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qmmm_env_mm_release()

subroutine, public qmmm_types_low::qmmm_env_mm_release

(

type(qmmm_env_mm_type), intent(inout)

qmmm_env

)

releases the given qmmm_env (see doc/ReferenceCounting.html)

Parameters

qmmm_env

the object to release

Author

Fawzi Mohamed Teodoro Laino

Definition at line 280 of file qmmm_types_low.F.

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qmmm_env_qm_create()

subroutine, public qmmm_types_low::qmmm_env_qm_create

(

type(qmmm_env_qm_type), intent(out)

qmmm_env

)

...

Parameters

qmmm_env

...

Author

Fawzi Mohamed

Definition at line 310 of file qmmm_types_low.F.

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qmmm_env_qm_release()

subroutine, public qmmm_types_low::qmmm_env_qm_release

(

type(qmmm_env_qm_type), pointer

qmmm_env

)

releases the given qmmm_env (see doc/ReferenceCounting.html)

Parameters

qmmm_env

the object to release

Author

Fawzi Mohamed Teodoro Laino

Definition at line 350 of file qmmm_types_low.F.

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add_set_release()

subroutine, public qmmm_types_low::add_set_release

(

type(add_set_type), pointer

added_charges

)

deallocates the add_set_release

Parameters

added_charges

...

Author

Teodoro Laino

Definition at line 564 of file qmmm_types_low.F.

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create_add_set_type()

subroutine, public qmmm_types_low::create_add_set_type	(	type(add_set_type), pointer	added_charges,
		integer, intent(in)	ndim
	)

creates the add_set_type structure

Parameters

added_charges	...
ndim	...

Author

Teodoro Laino

Definition at line 653 of file qmmm_types_low.F.

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create_add_shell_type()

subroutine, public qmmm_types_low::create_add_shell_type	(	type(add_shell_type), pointer	added_shells,
		integer, intent(in)	ndim
	)

creates the add_shell_type structure

Parameters

added_shells	...
ndim	...

Author

Teodoro Laino

Definition at line 690 of file qmmm_types_low.F.

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Variable Documentation

force_mixing_label_none

integer, parameter, public qmmm_types_low::force_mixing_label_none = -1

Definition at line 44 of file qmmm_types_low.F.

force_mixing_label_qm_core_list

integer, parameter, public qmmm_types_low::force_mixing_label_qm_core_list = 10

Definition at line 44 of file qmmm_types_low.F.

force_mixing_label_qm_core

integer, parameter, public qmmm_types_low::force_mixing_label_qm_core = 9

Definition at line 44 of file qmmm_types_low.F.

force_mixing_label_qm_dynamics_list

integer, parameter, public qmmm_types_low::force_mixing_label_qm_dynamics_list = 8

Definition at line 44 of file qmmm_types_low.F.

force_mixing_label_qm_dynamics

integer, parameter, public qmmm_types_low::force_mixing_label_qm_dynamics = 7

Definition at line 44 of file qmmm_types_low.F.

force_mixing_label_buffer_list

integer, parameter, public qmmm_types_low::force_mixing_label_buffer_list = 6

Definition at line 44 of file qmmm_types_low.F.

force_mixing_label_buffer

integer, parameter, public qmmm_types_low::force_mixing_label_buffer = 5

Definition at line 44 of file qmmm_types_low.F.

force_mixing_label_termination

integer, parameter, public qmmm_types_low::force_mixing_label_termination = 4

Definition at line 44 of file qmmm_types_low.F.