The first-principles code being used in conjunction with some PM calculation.
type: string
dimension:
scripts:
acoustic_first
If set, the acoustic mode will be at the beginning of the irrep stack. Otherwise, it is last.
type: bool
dimension:
scripts:
add_boundary_atoms
Translate atoms on boundary of supercell by all supercell translations.
type: bool
dimension:
scripts:
all_in_cell
Translate all atoms within the supercell.
type: bool
dimension:
scripts:
basis_atoms
Basis atoms of the crystal structure.
type: dict-string-to-float-array
dimension: scalar \( \leftrightarrow N_{j}\times3\) where \(j\) labels species of atom.
scripts:
call_viewer
Perform a system call to start the viewer.
type: bool
dimension:
scripts:
convert_to_supercell
Create a supercell using the provided supercell matrix.
type: int-array
dimension:
scripts:
degub
Defines the verbosity of error handling and may invoke basic tests.
type: bool
dimension:
scripts:
displaced_crystal
The name of a yaml file containing a crystal structure which will be projected onto displacements that transform like irreducible representations.
type: str
dimension:
scripts:
draw_primitive_cell
Draw the primitive unit cell.
type: bool
dimension:
scripts:
draw_super_cell
Draw the super cell.
type: bool
dimension:
scripts:
frequency_units
type: string
dimension:
scripts:
hdf5_name
Name of the irreducible_derivative hdf5 file produced by main branch.
type: string
dimension:
scripts:
hive_attributes
A list of attributes which are to be extracted from first-principles input and output files.
type: string-list
dimension:
scripts:
hive_files
A list of files within each subdirectory to be archived.
type: string-list
dimension:
scripts:
hive_path_identifiers
A list a files that will be searched for to identify which directories will be included in the file hive.
type: string-list
dimension:
scripts:
input_crystal_format
Convention for crystal structure input (e.g. vasp, QE, abinit, etc).
type: string
dimension:
scripts:
input_files
Name of yaml files containing input tags which will be read.
type: string-list
dimension: N, where N is the number of files provided.
scripts:
irr_reps
type: string-array
dimension:
scripts:
lattice_vectors
Lattice vectors in three dimensions, stored in a matrix \(\hat a\).
type: float-array
dimension: \(3\times3\)
scripts:
only_print_identity
type: bool
dimension:
scripts:
output_crystal_format
Convention for crystal structure output (e.g. vasp, QE, abinit, etc).
type: string
dimension:
scripts:
output_precision
Sets the number of decimal places that are retained when printing output.
type: int
dimension:
scripts:
output_transpose
type: bool
dimension:
scripts:
permute_atoms
Permute the atoms.
type: int-array
dimension:
scripts:
point_group
The name of the point group of the space group.
type: str
dimension: scalar
scripts:
point_group_family
type: string
dimension:
scripts:
point_group_instance
type: int
dimension: scalar
scripts:
precision
Sets the number of decimal places that are retained when testing a floating point equality.
type: int
dimension:
scripts:
print_attribute
Print attributes of the underlying class.
type: string-list
dimension:
scripts:
print_irr_reps
type: bool
dimension:
scripts:
print_irr_vector_stack
Print the irreducible representation vectors as a row stacked matrix.
type: bool
dimension:
scripts:
print_irr_vectors
type: bool
dimension:
scripts:
print_summary
type: bool
dimension:
scripts:
project_xtal
A distorted crystal structure that will be projected onto the irreducible representations of displacement.
type: string
dimension:
scripts:
qpoint
A point in reciprocal space when dealing with phonons.
type: float-array
dimension: 3
scripts:
quadratic_irr_derivatives
The real part of the irreducible derivatives, given by a dictionary of k-points with values of a dictionary mapping irreducible representations to a list of irreducible derivatives (upper diagonal).
type: dict-irr-deriv
dimension:
scripts:
quadratic_irr_derivatives_imaginary
The imaginary part of the irreducible derivatives, in same format as real part.
type: dict-irr-deriv
dimension:
scripts:
remove_acoustic
If the qpoint is the Gamma point, construct the acoustic mode and corresponding orthonormal modes, then remove the acoustic mode.
type: bool
dimension:
scripts:
set_acoustic
If the qpoint is the Gamma point, construct the acoustic mode and correspond orthonormal modes.
type: bool
dimension:
scripts:
shift_into_cell
Shift atoms such that they are within the conventional unit cell.
type: bool
dimension:
scripts:
shift_origin
Shift the origin, where the shift is specified in lattice coordinates.
type: int-array
dimension:
scripts:
shift_primitive_cell
When drawing the primitive unit cell, shift by the amount specified in primitive lattice coordinates.
type: fraction-array
dimension:
scripts:
shift_super_cell
When drawing the super cell, shift by the amount specified in primitive lattice coordinates.
type: fraction-array
dimension:
scripts:
species_colors
Set the colors for each species of atoms, given as common color names (e.g. red, blue, etc) or as a rgb color [x,y,z].
type: string-list
dimension:
scripts:
strict_input
If true, the provided input tags must be known to the command line interface.
type: bool
dimension:
scripts:
supercell_matrix
A matrix of integers \( \hat S_{BZ}\) that multiplies the lattice vector matrix to yield the supercell lattice vectors, \(\hat S_{BZ}\hat a\).
type: int-array
dimension: \(3\times3\)
scripts:
tensor_rank
The rank of the tensor to be symmetrized.
type: int
dimension:
scripts:
use_cartesian_coordinates
Basis atoms are provided in cartesian coordinates.