gle_system_dynamics Module Reference

Functions/Subroutines
subroutine, public	gle_particles (gle, 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	initialize_gle_part (thermostat_info, simpar, local_molecules, molecule, molecule_kind_set, para_env, gle, gle_section, gci, save_mem)
	...
subroutine, public	gle_matrix_exp (m, n, j, k, em)
	...
subroutine, public	gle_cholesky_stab (sst, s, n)
	...
subroutine, public	restart_gle (gle, gle_section, save_mem, restart)
	...

Detailed Description

History

Author

Function/Subroutine Documentation

gle_particles()

subroutine, public gle_system_dynamics::gle_particles	(	type(gle_type), pointer	gle,
		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

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

Date

History

Definition at line 75 of file gle_system_dynamics.F.

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initialize_gle_part()

subroutine, public gle_system_dynamics::initialize_gle_part	(	type(thermostat_info_type), pointer	thermostat_info,
		type(simpar_type), pointer	simpar,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(mp_para_env_type), pointer	para_env,
		type(gle_type), pointer	gle,
		type(section_vals_type), pointer	gle_section,
		type(global_constraint_type), pointer	gci,
		logical, intent(in)	save_mem
	)

...

Parameters

thermostat_info	...
simpar	...
local_molecules	...
molecule	...
molecule_kind_set	...
para_env	...
gle	...
gle_section	...
gci	...
save_mem	...

Author

Definition at line 183 of file gle_system_dynamics.F.

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gle_matrix_exp()

subroutine, public gle_system_dynamics::gle_matrix_exp	(	real(dp), dimension(n, n), intent(in)	m,
		integer, intent(in)	n,
		integer, intent(in)	j,
		integer, intent(in)	k,
		real(dp), dimension(n, n), intent(out)	em
	)

...

Parameters

M	...
n	...
j	...
k	...
EM	...

Author

Michele routine to compute matrix exponential via scale & square

Definition at line 230 of file gle_system_dynamics.F.

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gle_cholesky_stab()

subroutine, public gle_system_dynamics::gle_cholesky_stab	(	real(dp), dimension(n, n), intent(in)	sst,
		real(dp), dimension(n, n), intent(out)	s,
		integer, intent(in)	n
	)

...

Parameters

SST	...
S	...
n	...

Author

Michele "stabilized" cholesky to deal with small & negative diagonal elements, in practice a LDL^T decomposition is computed, and negative els. are zeroed

History

05.11.2015: Bug fix: In rare cases D(j) is negative due to numerics [Felix Uhl]

Definition at line 277 of file gle_system_dynamics.F.

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restart_gle()

subroutine, public gle_system_dynamics::restart_gle	(	type(gle_type), pointer	gle,
		type(section_vals_type), pointer	gle_section,
		logical, intent(in)	save_mem,
		logical, intent(out)	restart
	)

...

Parameters

gle	...
gle_section	...
save_mem	...
restart	...

Definition at line 416 of file gle_system_dynamics.F.

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