ia_tether_m – BROWNPAK

Tether potentials

Style 0: None Style 1: Rigid connector (not implemented) *Style 2: Harmonic spring. See teth_harm_set.

Uses

- constants_m
- atmcfg_m
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Used by

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Nodes of different colours represent the following:

Solid arrows point from a submodule to the (sub)module which it is descended from. Dashed arrows point from a module or program unit to modules which it uses. Where possible, edges connecting nodes are given different colours to make them easier to distinguish in large graphs.

Subroutines

ia_tether_setup ia_get_tether_force teth_rigid_set teth_rigid teth_harm_set teth_harm

Subroutines

public subroutine ia_tether_setup(num_tether_types, tether_styles, tether_params)

Sets up parameters for tether potentials

Arguments

Type	Intent	Attributes		Name
integer,	intent(in)		::	num_tether_types	Number of tether types
integer,	intent(in),	dimension(:)	::	tether_styles	Styles for each type
real(kind=rp),	intent(inout),	dimension(:,:)	::	tether_params	Parameters for each type, depending on style

public subroutine ia_get_tether_force(qmag, sty, params, enrg, frc, ierr)

Calculates the energy and its derivative due to a tether.

Arguments

Type	Intent	Attributes		Name
real(kind=rp),	intent(in)		::	qmag	Distance between the tethered atom & the tether point
integer,	intent(in)		::	sty	Tether style
real(kind=rp),	intent(in),	dimension(:)	::	params	Parameters for tether interaction
real(kind=rp),	intent(out)		::	enrg	Energy due to this tether
real(kind=rp),	intent(out)		::	frc
integer,	intent(out)		::	ierr	Error flag

private subroutine teth_rigid_set(params, r0, eps)

Setter for rigid tether interaction.

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=rp),	intent(inout),		dimension(:)	::	params
real(kind=rp),	intent(in),	optional		::	r0
real(kind=rp),	intent(in),	optional		::	eps

private subroutine teth_rigid(r, params, enrg, frc, ierr)

Not implemented, needs constraint formalism. See teth_rigid_set.

Arguments

Type	Intent	Attributes		Name
real(kind=rp),	intent(in)		::	r
real(kind=rp),	intent(in),	dimension(:)	::	params
real(kind=rp),	intent(out)		::	enrg
real(kind=rp),	intent(out)		::	frc
integer,	intent(out)		::	ierr

private subroutine teth_harm_set(params, k, r0)

Setter for harmonic tether interaction.

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=rp),	intent(inout),		dimension(:)	::	params
real(kind=rp),	intent(in),	optional		::	k
real(kind=rp),	intent(in),	optional		::	r0

private subroutine teth_harm(r, params, enrg, frc)

Calculates energy and its derivative for harmonic tether interaction. See teth_harm_set.

Arguments

Type	Intent	Attributes		Name
real(kind=rp),	intent(in)		::	r
real(kind=rp),	intent(in),	dimension(:)	::	params
real(kind=rp),	intent(out)		::	enrg
real(kind=rp),	intent(out)		::	frc

ia_tether_m Module

Contents

Subroutines

Uses

Used by

Contents

Subroutines

Subroutines

public subroutine ia_tether_setup(num_tether_types, tether_styles, tether_params)

Arguments

public subroutine ia_get_tether_force(qmag, sty, params, enrg, frc, ierr)

Arguments

private subroutine teth_rigid_set(params, r0, eps)

Arguments

private subroutine teth_rigid(r, params, enrg, frc, ierr)

Arguments

private subroutine teth_harm_set(params, k, r0)

Arguments

private subroutine teth_harm(r, params, enrg, frc)

Arguments