distribution_methods Module Reference

Distribution methods for atoms, particles, or molecules. More...

Functions/Subroutines
subroutine, public	distribute_molecules_1d (atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
	Distribute molecules and particles.
subroutine, public	distribute_molecules_2d (cell, atomic_kind_set, particle_set, qs_kind_set, molecule_kind_set, molecule_set, distribution_2d, blacs_env, force_env_section)
	Distributes the particle pairs creating a 2d distribution optimally suited for quickstep.

Detailed Description

Distribution methods for atoms, particles, or molecules.

History

• 1d-distribution of molecules and particles (Sep. 2003, MK)
• 2d-distribution for Quickstep updated with molecules (Oct. 2003, MK)

Author

MK (22.08.2003)

Function/Subroutine Documentation

distribute_molecules_1d()

subroutine, public distribution_methods::distribute_molecules_1d	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(section_vals_type), pointer	force_env_section,
		type(molecule_kind_type), dimension(:), optional, pointer	prev_molecule_kind_set,
		type(distribution_1d_type), optional, pointer	prev_local_molecules
	)

Distribute molecules and particles.

Parameters

atomic_kind_set	particle (atomic) kind information
particle_set	particle information
local_particles	distribution of particles created by this routine
molecule_kind_set	molecule kind information
molecule_set	molecule information
local_molecules	distribution of molecules created by this routine
force_env_section	...
prev_molecule_kind_set	previous molecule kind information, used with prev_local_molecules
prev_local_molecules	previous distribution of molecules, new one will be identical if all the prev_* arguments are present and associated

History

none

Author

MK (Jun. 2003)

Definition at line 102 of file distribution_methods.F.

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distribute_molecules_2d()

subroutine, public distribution_methods::distribute_molecules_2d	(	type(cell_type), pointer	cell,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(distribution_2d_type), pointer	distribution_2d,
		type(cp_blacs_env_type), pointer	blacs_env,
		type(section_vals_type), pointer	force_env_section
	)

Distributes the particle pairs creating a 2d distribution optimally suited for quickstep.

Parameters

cell	...
atomic_kind_set	...
particle_set	...
qs_kind_set	...
molecule_kind_set	...
molecule_set	...
distribution_2d	the distribution that will be created by this method
blacs_env	the parallel environment at the basis of the distribution
force_env_section	...

History

• local_rows & cols blocksize optimizations (Aug. 2003, MK)
• cleanup of distribution_2d (Sep. 2003, fawzi)
• update for molecules (Oct. 2003, MK)

Author

fawzi (Feb. 2003)

Note

Intermediate generation of a 2d distribution of the molecules, but only the corresponding particle (atomic) distribution is currently used. The 2d distribution of the molecules is deleted, but may easily be recovered (MK).

Definition at line 472 of file distribution_methods.F.

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