multipole_types Module Reference

Multipole structure: for multipole (fixed and induced) in FF based MD. More...

Data Types
type	multipole_type
	Define multipole type. More...

Functions/Subroutines
subroutine, public	create_multipole_type (multipoles, particle_set, subsys_section, max_multipole)
	Create a multipole type.
subroutine, public	release_multipole_type (multipoles)
	...

Variables
integer, parameter, public	do_multipole_none = -1
integer, parameter, public	do_multipole_charge = 0
integer, parameter, public	do_multipole_dipole = 1
integer, parameter, public	do_multipole_quadrupole = 2

Detailed Description

Multipole structure: for multipole (fixed and induced) in FF based MD.

Author

Teodoro Laino [tlaino] - University of Zurich - 12.2007

Function/Subroutine Documentation

create_multipole_type()

subroutine, public multipole_types::create_multipole_type	(	type(multipole_type), intent(out)	multipoles,
		type(particle_type), dimension(:), intent(in)	particle_set,
		type(section_vals_type), pointer	subsys_section,
		integer, intent(in)	max_multipole
	)

Create a multipole type.

Parameters

multipoles	...
particle_set	...
subsys_section	...
max_multipole	...

History

12.2007 created [tlaino] - Teodoro Laino - University of Zurich

Author

Teodoro Laino

Definition at line 66 of file multipole_types.F.

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release_multipole_type()

subroutine, public multipole_types::release_multipole_type

(

type(multipole_type), intent(inout)

multipoles

)

...

Parameters

multipoles

...

History

12.2007 created [tlaino] - Teodoro Laino - University of Zurich

Author

Teodoro Laino

Definition at line 149 of file multipole_types.F.

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Variable Documentation

do_multipole_none

integer, parameter, public multipole_types::do_multipole_none = -1

Definition at line 31 of file multipole_types.F.

do_multipole_charge

integer, parameter, public multipole_types::do_multipole_charge = 0

Definition at line 31 of file multipole_types.F.

do_multipole_dipole

integer, parameter, public multipole_types::do_multipole_dipole = 1

Definition at line 31 of file multipole_types.F.

do_multipole_quadrupole

integer, parameter, public multipole_types::do_multipole_quadrupole = 2

Definition at line 31 of file multipole_types.F.