extended_system_dynamics Module Reference

Functions/Subroutines
subroutine, public	lnhc_barostat (nhc, npt, group)
	...
subroutine, public	lnhc_particles (nhc, molecule_kind_set, molecule_set, particle_set, local_molecules, group, shell_adiabatic, shell_particle_set, core_particle_set, vel, shell_vel, core_vel)
	...
subroutine, public	lnhc_shells (nhc, atomic_kind_set, particle_set, local_particles, group, shell_particle_set, core_particle_set, vel, shell_vel, core_vel)
	...
subroutine, public	shell_scale_comv (atomic_kind_set, local_particles, particle_set, com_vel, shell_vel, core_vel)
	...

Detailed Description

History

CJM 20-Feb-2001: Now npt_ifo is allocated to zero when not used CJM 11-apr-2001: adding routines to thermostat ao_type CJM 02-Aug-2003: renamed

Author

CJM

Function/Subroutine Documentation

lnhc_barostat()

subroutine, public extended_system_dynamics::lnhc_barostat	(	type(lnhc_parameters_type), pointer	nhc,
		type(npt_info_type), dimension(:, :), intent(inout)	npt,
		type(mp_comm_type), intent(in)	group
	)

...

Parameters

nhc	...
npt	...
group	...

Date

13-DEC-2000

History

none

Author

CJM

Definition at line 60 of file extended_system_dynamics.F.

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lnhc_particles()

subroutine, public extended_system_dynamics::lnhc_particles	(	type(lnhc_parameters_type), pointer	nhc,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(mp_comm_type), intent(in)	group,
		logical, intent(in), optional	shell_adiabatic,
		type(particle_type), dimension(:), optional, pointer	shell_particle_set,
		type(particle_type), dimension(:), optional, pointer	core_particle_set,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	shell_vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	core_vel
	)

...

Parameters

nhc	...
molecule_kind_set	...
molecule_set	...
particle_set	...
local_molecules	...
group	...
shell_adiabatic	...
shell_particle_set	...
core_particle_set	...
vel	...
shell_vel	...
core_vel	...

Date

14-NOV-2000

History

none

Definition at line 105 of file extended_system_dynamics.F.

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lnhc_shells()

subroutine, public extended_system_dynamics::lnhc_shells	(	type(lnhc_parameters_type), pointer	nhc,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		type(mp_comm_type), intent(in)	group,
		type(particle_type), dimension(:), optional, pointer	shell_particle_set,
		type(particle_type), dimension(:), optional, pointer	core_particle_set,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	shell_vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	core_vel
	)

...

Parameters

nhc	...
atomic_kind_set	...
particle_set	...
local_particles	...
group	...
shell_particle_set	...
core_particle_set	...
vel	...
shell_vel	...
core_vel	...

Date

14-NOV-2000

History

none

Definition at line 163 of file extended_system_dynamics.F.

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shell_scale_comv()

subroutine, public extended_system_dynamics::shell_scale_comv	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), intent(in)	com_vel,
		real(kind=dp), dimension(:, :), intent(inout)	shell_vel,
		real(kind=dp), dimension(:, :), intent(inout)	core_vel
	)

...

Parameters

atomic_kind_set	...
local_particles	...
particle_set	...
com_vel	...
shell_vel	...
core_vel	...

Date

14-NOV-2000

History

none

Definition at line 235 of file extended_system_dynamics.F.

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