fist_intra_force Module Reference

Functions/Subroutines
subroutine, public	force_intra_control (molecule_set, molecule_kind_set, local_molecules, particle_set, shell_particle_set, core_particle_set, pot_bond, pot_bend, pot_urey_bradley, pot_torsion, pot_imp_torsion, pot_opbend, pot_shell, pv_bond, pv_bend, pv_urey_bradley, pv_torsion, pv_imp_torsion, pv_opbend, f_bond, f_bend, f_torsion, f_ub, f_imptor, f_opbend, cell, use_virial, atprop_env)
	Computes the the intramolecular energies, forces, and pressure tensors. More...

Detailed Description

History

Torsions added (DG) 05-Dec-2000 Variable names changed (DG) 05-Dec-2000

Author

CJM

Function/Subroutine Documentation

force_intra_control()

subroutine, public fist_intra_force::force_intra_control	(	type(molecule_type), dimension(:), pointer	molecule_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(particle_type), dimension(:), pointer	particle_set,
		type(particle_type), dimension(:), pointer	shell_particle_set,
		type(particle_type), dimension(:), pointer	core_particle_set,
		real(kind=dp), intent(inout)	pot_bond,
		real(kind=dp), intent(inout)	pot_bend,
		real(kind=dp), intent(inout)	pot_urey_bradley,
		real(kind=dp), intent(inout)	pot_torsion,
		real(kind=dp), intent(inout)	pot_imp_torsion,
		real(kind=dp), intent(inout)	pot_opbend,
		real(kind=dp), intent(inout)	pot_shell,
		real(kind=dp), dimension(:, :), intent(inout)	pv_bond,
		real(kind=dp), dimension(:, :), intent(inout)	pv_bend,
		real(kind=dp), dimension(:, :), intent(inout)	pv_urey_bradley,
		real(kind=dp), dimension(:, :), intent(inout)	pv_torsion,
		real(kind=dp), dimension(:, :), intent(inout)	pv_imp_torsion,
		real(kind=dp), dimension(:, :), intent(inout)	pv_opbend,
		real(kind=dp), dimension(:, :), intent(inout), optional	f_bond,
		real(kind=dp), dimension(:, :), intent(inout), optional	f_bend,
		real(kind=dp), dimension(:, :), intent(inout), optional	f_torsion,
		real(kind=dp), dimension(:, :), intent(inout), optional	f_ub,
		real(kind=dp), dimension(:, :), intent(inout), optional	f_imptor,
		real(kind=dp), dimension(:, :), intent(inout), optional	f_opbend,
		type(cell_type), pointer	cell,
		logical, intent(in)	use_virial,
		type(atprop_type), pointer	atprop_env
	)

Computes the the intramolecular energies, forces, and pressure tensors.

Parameters

molecule_set	...
molecule_kind_set	...
local_molecules	...
particle_set	...
shell_particle_set	...
core_particle_set	...
pot_bond	...
pot_bend	...
pot_urey_bradley	...
pot_torsion	...
pot_imp_torsion	...
pot_opbend	...
pot_shell	...
pv_bond	...
pv_bend	...
pv_urey_bradley	...
pv_torsion	...
pv_imp_torsion	...
pv_opbend	...
f_bond	...
f_bend	...
f_torsion	...
f_ub	...
f_imptor	...
f_opbend	...
cell	...
use_virial	...
atprop_env	...

History

none

Author

CJM

Definition at line 81 of file fist_intra_force.F.

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