extended_system_dynamics Namespace Reference

Functions
subroutine, public	lnhc_barostat (nhc, npt, group, error)
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, error)
subroutine, public	lnhc_shells (nhc, atomic_kind_set, particle_set, local_particles, group, shell_particle_set, core_particle_set, vel, shell_vel, core_vel, error)
subroutine	do_nhc (nhc, map_info, error)
subroutine, public	shell_scale_comv (atomic_kind_set, local_particles, particle_set, com_vel, shell_vel, core_vel)
subroutine	multiple_step_yoshida (nhc, error)
Variables
LOGICAL, parameter	debug_this_module = .FALSE.
CHARACTER(len=*), parameter, private	moduleN = 'extended_system_dynamics'

---

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 Documentation

subroutine extended_system_dynamics::do_nhc	(	TYPE(lnhc_parameters_type),pointer	nhc,
		TYPE(map_info_type),pointer	map_info,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Author:

10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 181 of file extended_system_dynamics.f90.

References multiple_step_yoshida().

Referenced by lnhc_barostat(), lnhc_particles(), and lnhc_shells().

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subroutine,public extended_system_dynamics::lnhc_barostat	(	TYPE(lnhc_parameters_type),pointer	nhc,
		TYPE(npt_info_type),dimension(:, :),intent(inout)	npt,
		INTEGER,intent(in)	group,
		TYPE(cp_error_type),intent(inout)	error
	)

History

none

Author:

CJM

Date:

13-DEC-2000

Definition at line 56 of file extended_system_dynamics.f90.

References do_nhc(), thermostat_utils::ke_region_baro(), and timings::timeset().

Referenced by thermostat_methods::apply_thermostat_baro().

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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,
		INTEGER,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,
		TYPE(cp_error_type),intent(inout)	error
	)

History

none

Date:

14-NOV-2000

Definition at line 90 of file extended_system_dynamics.f90.

References do_nhc(), error, particle_set, and timings::timeset().

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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,
		INTEGER,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,
		TYPE(cp_error_type),intent(inout)	error
	)

History

none

Date:

14-NOV-2000

Definition at line 140 of file extended_system_dynamics.f90.

References do_nhc(), error, and timings::timeset().

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subroutine extended_system_dynamics::multiple_step_yoshida	(	TYPE(lnhc_parameters_type),pointer	nhc,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

History

none

Date:

14-NOV-2000

Definition at line 263 of file extended_system_dynamics.f90.

Referenced by do_nhc().

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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
	)

History

none

Date:

14-NOV-2000

Definition at line 211 of file extended_system_dynamics.f90.

Referenced by integrator::npt_f(), integrator::npt_i(), and integrator::nve().

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---

Variable Documentation

LOGICAL,parameter extended_system_dynamics::debug_this_module = .FALSE.

Definition at line 40 of file extended_system_dynamics.f90.

CHARACTER(len=*),parameter,private extended_system_dynamics::moduleN = 'extended_system_dynamics'

Definition at line 46 of file extended_system_dynamics.f90.