bulk_hdf5.hpp File Reference

Functions to save and load data about a bulk system to an HDF5 file. More...

#include <string>
#include <vector>
#include <tuple>
#include <boost/mpi.hpp>
#include <structures.hpp>
#include <symmetry.hpp>
#include <qpoint_grid.hpp>
#include <processes.hpp>

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Classes
class	alma::Scattering_subgroup
	POD class describing a subgroup of the "/scattering" group of an HDF5 file. More...

Functions
void	alma::save_bulk_hdf5 (const char *filename, const std::string &description, const Crystal_structure &cell, const Symmetry_operations &symmetries, const Gamma_grid &grid, const std::vector< Threeph_process > &processes, const boost::mpi::communicator &comm)
	Save all relevant information about a bulk material to an HDF5 file. More...
std::tuple< std::string, std::unique_ptr< Crystal_structure >, std::unique_ptr< Symmetry_operations >, std::unique_ptr< Gamma_grid >, std::unique_ptr< std::vector< Threeph_process > > >	alma::load_bulk_hdf5 (const char *filename, const boost::mpi::communicator &comm)
	Reconstruct all data structures from a file saved with save_bulk_hdf5(). More...
std::vector< std::string >	alma::list_scattering_subgroups (const char *filename, const boost::mpi::communicator &comm)
	Return the names of all subgroups in the "/scattering" group of an HDF5 file. More...
Scattering_subgroup	alma::load_scattering_subgroup (const char *filename, const std::string &groupname, const boost::mpi::communicator &comm)
	Read the scattering rates stored in a subgroup from the "/scattering" group. More...
void	alma::write_scattering_subgroup (const char *filename, const Scattering_subgroup &group, const boost::mpi::communicator &comm)
	Add a subgroup to the "/scattering" group of the HDF5 file. More...

Detailed Description

Functions to save and load data about a bulk system to an HDF5 file.

Function Documentation

list_scattering_subgroups()

std::vector< std::string > alma::list_scattering_subgroups	(	const char *	filename,
		const boost::mpi::communicator &	comm
	)

Return the names of all subgroups in the "/scattering" group of an HDF5 file.

An empty vector is returned both when the "/scattering" group does not exist and when it exists but does not contain any subset.

Parameters

[in]	filename	- path to the HDF5 file
[in]	comm	- MPI communicator used to coordinate with all other processes

Returns

a vector of subgroup names

load_bulk_hdf5()

std::tuple< std::string, std::unique_ptr< Crystal_structure >, std::unique_ptr< Symmetry_operations >, std::unique_ptr< Gamma_grid >, std::unique_ptr< std::vector< Threeph_process > > > alma::load_bulk_hdf5	(	const char *	filename,
		const boost::mpi::communicator &	comm
	)

Reconstruct all data structures from a file saved with save_bulk_hdf5().

Parameters

[in]	filename	- path to the HDF5 file
[in]	comm	- MPI communicator used to determine which part of the data to load in this process.

Returns

a tuple with all the information in the file, namely: description - a free-format description cell - description of the unit cell symmetries - symmetry operations of the unit cell grid - phonon spectrum on a refular grid processes - allowed three-phonon processes

load_scattering_subgroup()

Scattering_subgroup alma::load_scattering_subgroup	(	const char *	filename,
		const std::string &	groupname,
		const boost::mpi::communicator &	comm
	)

Read the scattering rates stored in a subgroup from the "/scattering" group.

The existence of the group is not checked.

Parameters

[in]	filename	- path to the HDF5 file
[in]	groupname	- name of the group
[in]	comm	- MPI communicator used to coordinate with all other processes

Returns

a Scattering_subgroup structure

save_bulk_hdf5()

void alma::save_bulk_hdf5	(	const char *	filename,
		const std::string &	description,
		const Crystal_structure &	cell,
		const Symmetry_operations &	symmetries,
		const Gamma_grid &	grid,
		const std::vector< Threeph_process > &	processes,
		const boost::mpi::communicator &	comm
	)

Save all relevant information about a bulk material to an HDF5 file.

Parameters

[in]	filename	- path to the HDF5 file. It can be NULL for all processes except the one with rank == 0.
[in]	description	- a free-format description
[in]	cell	- description of the unit cell
[in]	symmetries	- symmetry operations of the unit cell
[in]	grid	- phonon spectrum on a refular grid
[in]	processes	- allowed three-phonon processes
[in]	comm	- MPI communicator used to coordinate with all other processes

write_scattering_subgroup()

void alma::write_scattering_subgroup	(	const char *	filename,
		const Scattering_subgroup &	group,
		const boost::mpi::communicator &	comm
	)

Add a subgroup to the "/scattering" group of the HDF5 file.

The existence of the group is not checked.

Parameters

[in]	filename	- path to the HDF5 file
[in]	group	- information about the group
[in]	comm	- MPI communicator used to coordinate with all other processes