ia_angle_m Module

Angle potentials

Style 0: None (Only topology)
Style 1: Cosine. See ang_cos_set.

Uses

- constants_m
- atmcfg_m
Help
Graph Key

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.

Used by

Help
Graph Key

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.

Contents

Subroutines

ia_angle_setup ia_get_angle_force ang_cos_set

Subroutines

public subroutine ia_angle_setup(num_angle_types, angle_styles, angle_params)

Sets up parameters for angle potentials

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	num_angle_types	Number of angle types
integer,	intent(in),		dimension(:)	::	angle_styles	Styles for each type
real(kind=rp),	intent(inout),		dimension(:,:)	::	angle_params	Parameters for each type, depending on style

public subroutine ia_get_angle_force(q1, q2, sty, params, enrg, fim1, fi, fip1)

Calculates the energy & force due to an angle.

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=rp),	intent(in),		dimension(3)	::	q1
real(kind=rp),	intent(in),		dimension(3)	::	q2
integer,	intent(in)			::	sty
real(kind=rp),	intent(in),		dimension(:)	::	params
real(kind=rp),	intent(out)			::	enrg
real(kind=rp),	intent(out),		dimension(3)	::	fim1
real(kind=rp),	intent(out),		dimension(3)	::	fi
real(kind=rp),	intent(out),		dimension(3)	::	fip1

private subroutine ang_cos_set(params, k)

Setter for angular cosine interaction.

Arguments

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