Data Types
interface	io_function_output_global_bz

interface	io_function_output_supercell

interface	io_function_output_vector

interface	io_function_output_vector_bz

Functions/Subroutines
subroutine, public	io_function_read_what_how_when (namespace, space, what, how, output_interval, what_tag_in, how_tag_in, output_interval_tag_in, ignore_error)

integer(int64) function, public	io_function_fill_how (where)
	Use this function to quickly plot functions for debugging purposes: call dio_function_output(io_function_fill_how("AxisX_and_PlaneX_and_DX"), &. More...

subroutine, public	write_canonicalized_xyz_file (dir, fname, space, latt, pos, atoms, box, namespace)
	Write canonicalized xyz file with atom labels and positions in Angstroms. Includes information about simulation box and periodicity when applicable. This differs from a normal xyz file by including information about box shape and always using Angstroms. More...

subroutine, public	write_xsf_geometry_file (dir, fname, space, latt, pos, atoms, mesh, namespace, total_forces)

subroutine, public	write_xsf_geometry (iunit, space, latt, pos, atoms, mesh, forces, index)
	for format specification see: http: More...

subroutine	write_xsf_geometry_supercell (iunit, space, latt, pos, atoms, mesh, centers, supercell, extra_atom)
	for format specification see: http: More...

subroutine	ncdf_error (func, status, filename, namespace, ierr)

subroutine	transpose3 (in, out)

subroutine, public	dio_function_input (filename, namespace, space, mesh, ff, ierr, map)
	Reads a mesh function from file filename, and puts it into ff. If the map argument is passed, the subroutine will reorder the values in the file according to it, missing values will be filled with zeros. (For the moment this is only implemented for the obf format.) More...

subroutine	dio_function_input_ncdf (filename, namespace, space, mesh, ff, ierr, map)
	Reads a mesh function from a NetCDF file filename, and puts it into ff. More...

subroutine	dio_function_input_obf (filename, namespace, space, mesh, ff, ierr, map)
	Reads a mesh function from a obf file filename, and puts it into ff. More...

subroutine	dio_function_input_csv (filename, namespace, space, mesh, ff, ierr)
	Reads a mesh function from a csv file filename, and puts it into ff. More...

subroutine	dio_function_output_vector (how, dir, fname, namespace, space, mesh, ff, unit, ierr, pos, atoms, grp, root)

subroutine	dio_function_output_vector_bz (how, dir, fname, namespace, space, kpt, kpoints, ff, unit, ierr, grp, root)

subroutine, public	dio_function_output (how, dir, fname, namespace, space, mesh, ff, unit, ierr, pos, atoms, grp, root)
	Top-level IO routine for functions defined on the mesh. More...

subroutine, public	dio_function_output_global (how, dir, fname, namespace, space, mesh, ff, unit, ierr)

subroutine	dio_cf_output_global (how, dir, fname, namespace, space, mesh, cube, cf, unit, ierr, pos, atoms)

subroutine	dio_function_output_global_bz (how, dir, fname, namespace, kpoints, ff, unit, ierr)

subroutine, public	dout_cf_netcdf (filename, ierr, cf, cube, space, spacing, transpose, unit, namespace)
	Writes a cube_function in netcdf format. More...

subroutine	dio_function_output_supercell (how, dir, fname, mesh, space, latt, ff, centers, supercell, unit, ierr, namespace, pos, atoms, grp, root, is_global, extra_atom)

subroutine	dio_function_output_global_supercell (how, dir, fname, mesh, space, latt, ff, centers, supercell, unit, ierr, namespace, pos, atoms, extra_atom)

subroutine, public	zio_function_input (filename, namespace, space, mesh, ff, ierr, map)
	Reads a mesh function from file filename, and puts it into ff. If the map argument is passed, the subroutine will reorder the values in the file according to it, missing values will be filled with zeros. (For the moment this is only implemented for the obf format.) More...

subroutine	zio_function_input_ncdf (filename, namespace, space, mesh, ff, ierr, map)
	Reads a mesh function from a NetCDF file filename, and puts it into ff. More...

subroutine	zio_function_input_obf (filename, namespace, space, mesh, ff, ierr, map)
	Reads a mesh function from a obf file filename, and puts it into ff. More...

subroutine	zio_function_input_csv (filename, namespace, space, mesh, ff, ierr)
	Reads a mesh function from a csv file filename, and puts it into ff. More...

subroutine	zio_function_output_vector (how, dir, fname, namespace, space, mesh, ff, unit, ierr, pos, atoms, grp, root)

subroutine	zio_function_output_vector_bz (how, dir, fname, namespace, space, kpt, kpoints, ff, unit, ierr, grp, root)

subroutine, public	zio_function_output (how, dir, fname, namespace, space, mesh, ff, unit, ierr, pos, atoms, grp, root)
	Top-level IO routine for functions defined on the mesh. More...

subroutine, public	zio_function_output_global (how, dir, fname, namespace, space, mesh, ff, unit, ierr)

subroutine	zio_cf_output_global (how, dir, fname, namespace, space, mesh, cube, cf, unit, ierr, pos, atoms)

subroutine	zio_function_output_global_bz (how, dir, fname, namespace, kpoints, ff, unit, ierr)

subroutine, public	zout_cf_netcdf (filename, ierr, cf, cube, space, spacing, transpose, unit, namespace)
	Writes a cube_function in netcdf format. More...

subroutine	zio_function_output_supercell (how, dir, fname, mesh, space, latt, ff, centers, supercell, unit, ierr, namespace, pos, atoms, grp, root, is_global, extra_atom)

subroutine	zio_function_output_global_supercell (how, dir, fname, mesh, space, latt, ff, centers, supercell, unit, ierr, namespace, pos, atoms, extra_atom)

Variables
integer, parameter, private	doutput_kind = 1
	doutput_kind => real variables; zoutput_kind => complex variables. More...

integer, parameter, private	zoutput_kind = -1

character(len=3), dimension(3), parameter	index2label = (/ 're ', 'im ', 'abs' /)
	index to label mapping More...

Function/Subroutine Documentation

◆ io_function_read_what_how_when()

subroutine, public io_function_oct_m::io_function_read_what_how_when	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		logical, dimension(max_output_types), intent(inout)	what,
		integer(int64), dimension(0:max_output_types), intent(out)	how,
		integer, dimension(0:max_output_types), intent(out)	output_interval,
		character(len=*), intent(in), optional	what_tag_in,
		character(len=*), intent(in), optional	how_tag_in,
		character(len=*), intent(in), optional	output_interval_tag_in,
		logical, intent(in), optional	ignore_error
	)

Definition at line 211 of file io_function.F90.

◆ io_function_fill_how()

integer(int64) function, public io_function_oct_m::io_function_fill_how ( character(len=*), intent(in) where )

Use this function to quickly plot functions for debugging purposes: call dio_function_output(io_function_fill_how("AxisX_and_PlaneX_and_DX"), &.

Definition at line 772 of file io_function.F90.

◆ write_canonicalized_xyz_file()

subroutine, public io_function_oct_m::write_canonicalized_xyz_file	(	character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:,:), intent(in)	pos,
		type(atom_t), dimension(:), intent(in)	atoms,
		class(box_t), intent(in)	box,
		type(namespace_t), intent(in)	namespace
	)

Write canonicalized xyz file with atom labels and positions in Angstroms. Includes information about simulation box and periodicity when applicable. This differs from a normal xyz file by including information about box shape and always using Angstroms.

Definition at line 807 of file io_function.F90.

◆ write_xsf_geometry_file()

subroutine, public io_function_oct_m::write_xsf_geometry_file	(	character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:,:), intent(in)	pos,
		type(atom_t), dimension(:), intent(in)	atoms,
		class(mesh_t), intent(in)	mesh,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:,:), intent(in), optional	total_forces
	)

Definition at line 855 of file io_function.F90.

◆ write_xsf_geometry()

subroutine, public io_function_oct_m::write_xsf_geometry	(	integer, intent(in)	iunit,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:,:), intent(in)	pos,
		type(atom_t), dimension(:), intent(in)	atoms,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:, :), intent(in), optional	forces,
		integer, intent(in), optional	index
	)

for format specification see: http:

Parameters

[in] index for use in writing animated files

Definition at line 892 of file io_function.F90.

◆ write_xsf_geometry_supercell()

subroutine io_function_oct_m::write_xsf_geometry_supercell	(	integer, intent(in)	iunit,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:,:), intent(in)	pos,
		type(atom_t), dimension(:), intent(in)	atoms,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:, :), intent(in)	centers,
		integer, dimension(:), intent(in)	supercell,
		real(real64), dimension(:), intent(in), optional	extra_atom
	)

private

for format specification see: http:

Parameters

[in] extra_atom An extra atom, with ther symbol 'X'

Definition at line 974 of file io_function.F90.

◆ ncdf_error()

subroutine io_function_oct_m::ncdf_error	(	character(len=*), intent(in)	func,
		integer, intent(in)	status,
		character(len=*), intent(in)	filename,
		type(namespace_t), intent(in)	namespace,
		integer, intent(inout)	ierr
	)

private

Definition at line 1056 of file io_function.F90.

◆ transpose3()

subroutine io_function_oct_m::transpose3	(	real(real64), dimension(:, :, :), intent(in)	in,
		real(real64), dimension(:, :, :), intent(out)	out
	)

private

Definition at line 1081 of file io_function.F90.

◆ dio_function_input()

subroutine, public io_function_oct_m::dio_function_input	(	character(len=*), intent(in)	filename,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(inout)	ff,
		integer, intent(out)	ierr,
		integer(int64), dimension(:), intent(in), optional	map
	)

Reads a mesh function from file filename, and puts it into ff. If the map argument is passed, the subroutine will reorder the values in the file according to it, missing values will be filled with zeros. (For the moment this is only implemented for the obf format.)

On output, ierr signals how everything went: ierr > 0 => Error. The function ff was not read:
1 : illegal filename (must have ".obf" or ".ncdf" extension).
2 : file could not be successfully opened.
3 : file opened, but error reading.
4 : The number of points/mesh dimensions do not coincide.
5 : Format or NetCDF error (one or several warnings are written)
ierr = 0 => Success.
ierr < 0 => Success, but some kind of type conversion was necessary. The value of ierr is then:
-1 : function in file is real, sp.
-2 : function in file is complex, sp.
-3 : function in file is real, dp.
-4 : function in file is complex, dp.

Definition at line 1189 of file io_function.F90.

◆ dio_function_input_ncdf()

subroutine io_function_oct_m::dio_function_input_ncdf	(	character(len=*), intent(in)	filename,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(inout)	ff,
		integer, intent(out)	ierr,
		integer(int64), dimension(:), intent(in), optional	map
	)

private

Reads a mesh function from a NetCDF file filename, and puts it into ff.

Parameters

[in]	filename	Name of the file to read
[in]	space	Space definition
[in]	mesh	The mesh
[in,out]	ff	The function to read
[out]	ierr	Error code
[in]	map	Optional: Map to reorder the function

Definition at line 1255 of file io_function.F90.

◆ dio_function_input_obf()

subroutine io_function_oct_m::dio_function_input_obf	(	character(len=*), intent(in)	filename,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(inout)	ff,
		integer, intent(out)	ierr,
		integer(int64), dimension(:), intent(in), optional	map
	)

private

Reads a mesh function from a obf file filename, and puts it into ff.

Parameters

[in]	filename	Name of the file to read
[in]	space	Space definition
[in]	mesh	The mesh
[in,out]	ff	The function to read
[out]	ierr	Error code
[in]	map	Optional: Map to reorder the function

Definition at line 1407 of file io_function.F90.

◆ dio_function_input_csv()

subroutine io_function_oct_m::dio_function_input_csv	(	character(len=*), intent(in)	filename,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(inout)	ff,
		integer, intent(out)	ierr
	)

private

Reads a mesh function from a csv file filename, and puts it into ff.

Note that this function can only read real-valued CSV files. If the function is complex, the real part will be read and the imaginary part will be set to zero.

For parallel calculations, using domain decomposition, the whole function is read on all nodes, but only the part corresponding to the local domain is copied to ff.

Parameters

[in]	filename	Name of the file to read
[in]	space	Space definition
[in]	mesh	The mesh
[in,out]	ff	The function to read
[out]	ierr	Error code

Definition at line 1458 of file io_function.F90.

◆ dio_function_output_vector()

subroutine io_function_oct_m::dio_function_output_vector	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:, :), intent(in), target, contiguous	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms,
		type(mpi_grp_t), intent(in), optional	grp,
		integer, intent(in), optional	root
	)

private

Parameters

[in]	grp	the group that shares the same data, must contain the domains group
[in]	root	which process is going to write the data

Definition at line 1609 of file io_function.F90.

◆ dio_function_output_vector_bz()

subroutine io_function_oct_m::dio_function_output_vector_bz	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(distributed_t), intent(in)	kpt,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), dimension(:, :), intent(in), target	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		type(mpi_grp_t), intent(in), optional	grp,
		integer, intent(in), optional	root
	)

private

Parameters

[in]	grp	the group that shares the same data, must contain the domains group
[in]	root	which process is going to write the data

Definition at line 1688 of file io_function.F90.

◆ dio_function_output()

subroutine, public io_function_oct_m::dio_function_output	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(in), target, contiguous	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms,
		type(mpi_grp_t), intent(in), optional	grp,
		integer, intent(in), optional	root
	)

Top-level IO routine for functions defined on the mesh.

Outputs functions defined on the mesh to several file and output formats:

DX
XCRYSDEN
CUBE
VTK
NETCDF

Distinguishes between output formats that require a whole cube grid, and those that need a whole mesh.

Parameters

[in]	how	Defines the output format in bitwise representation
[in]	dir	Output directory
[in]	fname	Output file, minus extension
[in]	grp	the group that shares the same data, must contain the domains group
[in]	root	which process is going to write the data

Definition at line 1775 of file io_function.F90.

◆ dio_function_output_global()

subroutine, public io_function_oct_m::dio_function_output_global	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(in)	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr
	)

Parameters

[in] ff (meshnp_global or meshnp_part_global)

Definition at line 1893 of file io_function.F90.

◆ dio_cf_output_global()

subroutine io_function_oct_m::dio_cf_output_global	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		type(cube_t), intent(in)	cube,
		type(cube_function_t), intent(in)	cf,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms
	)

private

Definition at line 2266 of file io_function.F90.

◆ dio_function_output_global_bz()

subroutine io_function_oct_m::dio_function_output_global_bz	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), dimension(:), intent(in)	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr
	)

private

Parameters

[in] ff (stnik)

Definition at line 2586 of file io_function.F90.

◆ dout_cf_netcdf()

subroutine, public io_function_oct_m::dout_cf_netcdf	(	character(len=*), intent(in)	filename,
		integer, intent(out)	ierr,
		type(cube_function_t), intent(in)	cf,
		type(cube_t), intent(in)	cube,
		class(space_t), intent(in)	space,
		real(real64), dimension(:), intent(in)	spacing,
		logical, intent(in)	transpose,
		type(unit_t), intent(in)	unit,
		type(namespace_t), intent(in)	namespace
	)

Writes a cube_function in netcdf format.

Parameters

[in]	filename	the file name
[out]	ierr	error message
[in]	cf	the cube_function to be written
[in]	cube	the underlying cube mesh
[in]	space	the spatial dimensions
[in]	spacing	the mesh spacing already converted to units_out
[in]	transpose	whether we want the function cf(x,y,z) to be saved as cf(z,y,x)
[in]	unit	unit of data in cf

Definition at line 2706 of file io_function.F90.

◆ dio_function_output_supercell()

subroutine io_function_oct_m::dio_function_output_supercell	(	integer(8), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		class(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:,:), intent(in), target, contiguous	ff,
		real(real64), dimension(:,:), intent(in)	centers,
		integer, dimension(:), intent(in)	supercell,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms,
		type(mpi_grp_t), intent(in), optional	grp,
		integer, intent(in), optional	root,
		logical, intent(in), optional	is_global,
		real(real64), dimension(:), intent(in), optional	extra_atom
	)

private

Parameters

[in]	grp	the group that shares the same data, must contain the domains group
[in]	root	which process is going to write the data
[in]	is_global	Input data is meshnp_global? And, thus, it has not be gathered

Definition at line 2854 of file io_function.F90.

◆ dio_function_output_global_supercell()

subroutine io_function_oct_m::dio_function_output_global_supercell	(	integer(8), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:,:), intent(in), contiguous	ff,
		real(real64), dimension(:,:), intent(in)	centers,
		integer, dimension(:), intent(in)	supercell,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms,
		real(real64), dimension(:), intent(in), optional	extra_atom
	)

private

Parameters

[in] ff (meshnp_global or meshnp_part_global)

Definition at line 2947 of file io_function.F90.

◆ zio_function_input()

subroutine, public io_function_oct_m::zio_function_input	(	character(len=*), intent(in)	filename,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:), intent(inout)	ff,
		integer, intent(out)	ierr,
		integer(int64), dimension(:), intent(in), optional	map
	)

Reads a mesh function from file filename, and puts it into ff. If the map argument is passed, the subroutine will reorder the values in the file according to it, missing values will be filled with zeros. (For the moment this is only implemented for the obf format.)

On output, ierr signals how everything went: ierr > 0 => Error. The function ff was not read:
1 : illegal filename (must have ".obf" or ".ncdf" extension).
2 : file could not be successfully opened.
3 : file opened, but error reading.
4 : The number of points/mesh dimensions do not coincide.
5 : Format or NetCDF error (one or several warnings are written)
ierr = 0 => Success.
ierr < 0 => Success, but some kind of type conversion was necessary. The value of ierr is then:
-1 : function in file is real, sp.
-2 : function in file is complex, sp.
-3 : function in file is real, dp.
-4 : function in file is complex, dp.

Definition at line 3355 of file io_function.F90.

◆ zio_function_input_ncdf()

subroutine io_function_oct_m::zio_function_input_ncdf	(	character(len=*), intent(in)	filename,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:), intent(inout)	ff,
		integer, intent(out)	ierr,
		integer(int64), dimension(:), intent(in), optional	map
	)

private

Reads a mesh function from a NetCDF file filename, and puts it into ff.

Parameters

[in]	filename	Name of the file to read
[in]	space	Space definition
[in]	mesh	The mesh
[in,out]	ff	The function to read
[out]	ierr	Error code
[in]	map	Optional: Map to reorder the function

Definition at line 3421 of file io_function.F90.

◆ zio_function_input_obf()

subroutine io_function_oct_m::zio_function_input_obf	(	character(len=*), intent(in)	filename,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:), intent(inout)	ff,
		integer, intent(out)	ierr,
		integer(int64), dimension(:), intent(in), optional	map
	)

private

Reads a mesh function from a obf file filename, and puts it into ff.

Parameters

[in]	filename	Name of the file to read
[in]	space	Space definition
[in]	mesh	The mesh
[in,out]	ff	The function to read
[out]	ierr	Error code
[in]	map	Optional: Map to reorder the function

Definition at line 3597 of file io_function.F90.

◆ zio_function_input_csv()

subroutine io_function_oct_m::zio_function_input_csv	(	character(len=*), intent(in)	filename,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:), intent(inout)	ff,
		integer, intent(out)	ierr
	)

private

Reads a mesh function from a csv file filename, and puts it into ff.

Note that this function can only read real-valued CSV files. If the function is complex, the real part will be read and the imaginary part will be set to zero.

For parallel calculations, using domain decomposition, the whole function is read on all nodes, but only the part corresponding to the local domain is copied to ff.

Parameters

[in]	filename	Name of the file to read
[in]	space	Space definition
[in]	mesh	The mesh
[in,out]	ff	The function to read
[out]	ierr	Error code

Definition at line 3648 of file io_function.F90.

◆ zio_function_output_vector()

subroutine io_function_oct_m::zio_function_output_vector	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:, :), intent(in), target, contiguous	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms,
		type(mpi_grp_t), intent(in), optional	grp,
		integer, intent(in), optional	root
	)

private

Parameters

[in]	grp	the group that shares the same data, must contain the domains group
[in]	root	which process is going to write the data

Definition at line 3799 of file io_function.F90.

◆ zio_function_output_vector_bz()

subroutine io_function_oct_m::zio_function_output_vector_bz	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(distributed_t), intent(in)	kpt,
		type(kpoints_t), intent(in)	kpoints,
		complex(real64), dimension(:, :), intent(in), target	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		type(mpi_grp_t), intent(in), optional	grp,
		integer, intent(in), optional	root
	)

private

Parameters

[in]	grp	the group that shares the same data, must contain the domains group
[in]	root	which process is going to write the data

Definition at line 3878 of file io_function.F90.

◆ zio_function_output()

subroutine, public io_function_oct_m::zio_function_output	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:), intent(in), target, contiguous	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms,
		type(mpi_grp_t), intent(in), optional	grp,
		integer, intent(in), optional	root
	)

Top-level IO routine for functions defined on the mesh.

Outputs functions defined on the mesh to several file and output formats:

DX
XCRYSDEN
CUBE
VTK
NETCDF

Distinguishes between output formats that require a whole cube grid, and those that need a whole mesh.

Parameters

[in]	how	Defines the output format in bitwise representation
[in]	dir	Output directory
[in]	fname	Output file, minus extension
[in]	grp	the group that shares the same data, must contain the domains group
[in]	root	which process is going to write the data

Definition at line 3965 of file io_function.F90.

◆ zio_function_output_global()

subroutine, public io_function_oct_m::zio_function_output_global	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:), intent(in)	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr
	)

Parameters

[in] ff (meshnp_global or meshnp_part_global)

Definition at line 4083 of file io_function.F90.

◆ zio_cf_output_global()

subroutine io_function_oct_m::zio_cf_output_global	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		type(cube_t), intent(in)	cube,
		type(cube_function_t), intent(in)	cf,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms
	)

private

Definition at line 4456 of file io_function.F90.

◆ zio_function_output_global_bz()

subroutine io_function_oct_m::zio_function_output_global_bz	(	integer(int64), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(namespace_t), intent(in)	namespace,
		type(kpoints_t), intent(in)	kpoints,
		complex(real64), dimension(:), intent(in)	ff,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr
	)

private

Parameters

[in] ff (stnik)

Definition at line 4790 of file io_function.F90.

◆ zout_cf_netcdf()

subroutine, public io_function_oct_m::zout_cf_netcdf	(	character(len=*), intent(in)	filename,
		integer, intent(out)	ierr,
		type(cube_function_t), intent(in)	cf,
		type(cube_t), intent(in)	cube,
		class(space_t), intent(in)	space,
		real(real64), dimension(:), intent(in)	spacing,
		logical, intent(in)	transpose,
		type(unit_t), intent(in)	unit,
		type(namespace_t), intent(in)	namespace
	)

Writes a cube_function in netcdf format.

Parameters

[in]	filename	the file name
[out]	ierr	error message
[in]	cf	the cube_function to be written
[in]	cube	the underlying cube mesh
[in]	space	the spatial dimensions
[in]	spacing	the mesh spacing already converted to units_out
[in]	transpose	whether we want the function cf(x,y,z) to be saved as cf(z,y,x)
[in]	unit	unit of data in cf

Definition at line 4910 of file io_function.F90.

◆ zio_function_output_supercell()

subroutine io_function_oct_m::zio_function_output_supercell	(	integer(8), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		class(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		complex(real64), dimension(:,:), intent(in), target, contiguous	ff,
		real(real64), dimension(:,:), intent(in)	centers,
		integer, dimension(:), intent(in)	supercell,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms,
		type(mpi_grp_t), intent(in), optional	grp,
		integer, intent(in), optional	root,
		logical, intent(in), optional	is_global,
		real(real64), dimension(:), intent(in), optional	extra_atom
	)

private

Parameters

[in]	grp	the group that shares the same data, must contain the domains group
[in]	root	which process is going to write the data
[in]	is_global	Input data is meshnp_global? And, thus, it has not be gathered

Definition at line 5078 of file io_function.F90.

◆ zio_function_output_global_supercell()

subroutine io_function_oct_m::zio_function_output_global_supercell	(	integer(8), intent(in)	how,
		character(len=*), intent(in)	dir,
		character(len=*), intent(in)	fname,
		type(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		complex(real64), dimension(:,:), intent(in), contiguous	ff,
		real(real64), dimension(:,:), intent(in)	centers,
		integer, dimension(:), intent(in)	supercell,
		type(unit_t), intent(in)	unit,
		integer, intent(out)	ierr,
		type(namespace_t), intent(in)	namespace,
		real(real64), dimension(:,:), intent(in), optional	pos,
		type(atom_t), dimension(:), intent(in), optional	atoms,
		real(real64), dimension(:), intent(in), optional	extra_atom
	)

private

Parameters

[in] ff (meshnp_global or meshnp_part_global)

Definition at line 5171 of file io_function.F90.

Variable Documentation

◆ doutput_kind

integer, parameter, private io_function_oct_m::doutput_kind = 1

private

doutput_kind => real variables; zoutput_kind => complex variables.

Definition at line 181 of file io_function.F90.

◆ zoutput_kind

integer, parameter, private io_function_oct_m::zoutput_kind = -1

private

Definition at line 181 of file io_function.F90.

◆ index2label

character(len=3), dimension(3), parameter io_function_oct_m::index2label = (/ 're ', 'im ', 'abs' /)

private

index to label mapping

Definition at line 186 of file io_function.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ io_function_read_what_how_when()

◆ io_function_fill_how()

◆ write_canonicalized_xyz_file()

◆ write_xsf_geometry_file()

◆ write_xsf_geometry()

◆ write_xsf_geometry_supercell()

◆ ncdf_error()

◆ transpose3()

◆ dio_function_input()

◆ dio_function_input_ncdf()

◆ dio_function_input_obf()

◆ dio_function_input_csv()

◆ dio_function_output_vector()

◆ dio_function_output_vector_bz()

◆ dio_function_output()

◆ dio_function_output_global()

◆ dio_cf_output_global()

◆ dio_function_output_global_bz()

◆ dout_cf_netcdf()

◆ dio_function_output_supercell()

◆ dio_function_output_global_supercell()

◆ zio_function_input()

◆ zio_function_input_ncdf()

◆ zio_function_input_obf()

◆ zio_function_input_csv()

◆ zio_function_output_vector()

◆ zio_function_output_vector_bz()

◆ zio_function_output()

◆ zio_function_output_global()

◆ zio_cf_output_global()

◆ zio_function_output_global_bz()

◆ zout_cf_netcdf()

◆ zio_function_output_supercell()

◆ zio_function_output_global_supercell()

Variable Documentation

◆ doutput_kind

◆ zoutput_kind

◆ index2label