Documentation for module distribution_methods

Distribution methods for atoms, particles, or molecules

source: distribution_methods.F
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public Subroutines/Functions:

Distribute molecules and particles
Distributes the particle pairs creating a 2d distribution optimally suited for quickstep

SUBROUTINEdistribute_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

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

SUBROUTINEdistribute_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

Arguments:
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: molecule_set(:) ...
POINTER
:: distribution_2d the distribution that will be created by this method
POINTER
:: blacs_env the parallel environement at the basis of the distribution
POINTER
:: force_env_section ...