schrodinger.application.matsci.espresso.qeoutput module¶
Classes and functions to deal reading XML generated by Quantum Espresso.
Copyright Schrodinger, LLC. All rights reserved.
- class schrodinger.application.matsci.espresso.qeoutput.KptLegend(label, coords)¶
Bases:
tuple
- coords¶
Alias for field number 1
- label¶
Alias for field number 0
- class schrodinger.application.matsci.espresso.qeoutput.WfcType(atom_idx, atom_type, n_qn, l_qn, m_qn)¶
Bases:
tuple
- atom_idx¶
Alias for field number 0
- atom_type¶
Alias for field number 1
- l_qn¶
Alias for field number 3
- m_qn¶
Alias for field number 4
- n_qn¶
Alias for field number 2
- class schrodinger.application.matsci.espresso.qeoutput.EsmType(data, bc_type, efield)¶
Bases:
tuple
- bc_type¶
Alias for field number 1
- data¶
Alias for field number 0
- efield¶
Alias for field number 2
- schrodinger.application.matsci.espresso.qeoutput.gaussian_delta(eigenval, energies, degauss)¶
Get Gaussian-function values
- Parameters
eigenval (float) – Energy at which to calculate Gaussian delta
energies (
numpy.array
) – Energy griddegauss (float) – Broadening
- Return type
numpy.array
- Returns
delta values on the grid
- class schrodinger.application.matsci.espresso.qeoutput.KPoint(tag, vecs=None)¶
Bases:
object
Class to hold information about a k-point.
- __init__(tag, vecs=None)¶
Initialize KPoint object from ElementTree element.
- Parameters
tag (
xml.etree.ElementTree.Element
) – k_point tagvecs (numpy array (3x3)) – Cell vectors
- getCoords(coords_str)¶
Return list of coordinates.
- Parameters
coords_str (str) – String representing K-point coordinates
- Return type
list of three floats
- Returns
K-point coordinates
- getCoordsStr(frac=False)¶
Get string representation of the coordinates.
- Parameters
frac (bool) – If True, self.frac_coords are returned, otherwise self.cart_coords
- Return type
str
- Returns
String representation of the coordinates
- static getKptFromCfg(kpt)¶
- class schrodinger.application.matsci.espresso.qeoutput.DOS(band, dos_fn)¶
Bases:
object
Basic DOS class, based on the class from pymatgen (MIT license).
- __init__(band, dos_fn)¶
Initialize DOS object. ‘band’ can be None, in this case, dos_fn MUST point to the .dos file. If both ‘band’ and ‘dos_fn’ are present, former one has priority.
- Parameters
band (
BandStructure
) – BandStructure object to extract eigenvalues and k-points fromdos_fn (str) – .dos filename. This file holds DOS plot data
- canBroaden()¶
Can getDOS (broadening) be called on this object.
- Return type
bool
- Returns
True if it can, otherwise False
- getDOS(degauss, delta_e=0.01)¶
Broaden energies and set DOS in self.dos. This requires self.band to be set in the constructor. Saves degauss in self.degauss.
- Parameters
degauss (float) – Used only if dos is True, broadening (eV) for computing DOS
delta_e (float) – Used only if dos is True, energy grid spacing (in eV)
- Raises
ValueError – If self.band is None
- getDensities(spin=None)¶
Get density of states for a particular spin.
- Parameters
spin (str or None) – Can be SPIN_UP or SPIN_DW or None.
- Return type
numpy.array
- Returns
Density of states for a particular spin. If Spin is None, the sum of all spins is returned.
- getCbmVbm(tol=0.001, abs_tol=False, spin=None)¶
Get Conduction Band Minimum (cbm) and Valence Band Maximum (vbm).
- Param
tolerance in occupations for determining the cbm/vbm
- Parameters
abs_tol (bool) – An absolute tolerance (True) or a relative one (False)
spin (str or None) – Possible values are None - finds the cbm/vbm in the summed densities, SPIN_UP - finds the cbm/vbm in the up spin channel, SPIN_DW - finds the cbm/vbm in the down spin channel.
- Return type
float, float
- Returns
cbm and vbm in Ry corresponding to the gap
- getGap(tol=0.001, abs_tol=False, spin=None)¶
Get the gap.
- Param
tolerance in occupations for determining the gap
- Parameters
abs_tol (bool) – An absolute tolerance (True) or a relative one (False)
spin (str or None) – Possible values are None - finds the gap in the summed densities, SPIN_UP - finds the gap in the up spin channel, SPIN_DW - finds the gap in the down spin channel.
- Return type
float
- Returns
gap in Ry or 0.0, if it is a metal
- class schrodinger.application.matsci.espresso.qeoutput.PhDOS(freqs, eigv=None, densities=None, min_pos_freq=0.001)¶
Bases:
object
Phonon DOS class.
- DOS_FREQ_GRID_SPACING = 1.0¶
- DOS_FREQ_DEGAUSS = 10.0¶
- MIN_POS_FREQ = 0.001¶
- class Thermo(zpe, u, h, s, cv)¶
Bases:
tuple
- cv¶
Alias for field number 4
- h¶
Alias for field number 2
- s¶
Alias for field number 3
- u¶
Alias for field number 1
- zpe¶
Alias for field number 0
- __init__(freqs, eigv=None, densities=None, min_pos_freq=0.001)¶
Initialize PhDOS object.
- Parameters
freqs (list[float]) – Frequencies, in 1/cm
eigv (list[float]) – Optional eigenvectors
densities (list[float]) – Optional densities
min_pos_freq (float) – Minimum value of a frequency (cm-1), to be considered positive
- property has_densities¶
Check whether
self.densities
are present.- Return type
bool
- Returns
Whether
self.densities
are present
- property has_eigv¶
Check whether eigenvectors are present.
- Return type
bool
- Returns
Whether eigenvectors are present
- getEigv(struct)¶
Get eigenvectors from the modes.
- Parameters
struct (structure.Structure) – Structure to use
- Return type
numpy.array
- Returns
Eigen vectors
- classmethod fromPHDOS(file_fh)¶
Initialize PhDOS object from a .phdos file handler.
- Parameters
file_fh (file) – File handler of phonon DOS from matdyn.x
- Return type
- Returns
New PhDOS object
- classmethod fromSPM(spm_obj)¶
Initialize PhDOS object from a SPM file name / handler.
- Parameters
spm_obj (str or file handler) – SPM file name or handler. If handler, it should have been opened in the
rb
mode- Return type
- Returns
New PhDOS object
- classmethod fromVIB(vib_fh)¶
Create new object from frequencies and modes from a VIB file handler.
- Parameters
vib_fh (FILE) – VIB file handler
- Return type
- Returns
New PhDOS object
- c_v(temperature)¶
Constant volume specific heat C_v at temperature T obtained from the integration of the DOS. Only positive frequencies will be used. Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number of Avogadro times the atoms in a unit cell. To compare with experimental data the result should be divided by the number of unit formulas in the cell. If the structure is provided the division is performed internally and the result is in J/(K*mol).
- Parameters
temperature (float) – Temperature at which to evaluate C_v, in K
- Return type
float
- Returns
Constant volume specific heat C_v in J/(K*mol)
- entropy(temperature)¶
Vibrational entropy at temperature T obtained from the integration of the DOS. Only positive frequencies will be used. Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number of Avogadro times the atoms in a unit cell. To compare with experimental data the result should be divided by the number of unit formulas in the cell. If the structure is provided the division is performed internally and the result is in J/(K*mol).
- Parameters
temperature (float) – Temperature at which to evaluate C_v, in K
- Return type
float
- Returns
Vibrational entropy in J/(K*mol)
- internal_energy(temperature)¶
Phonon contribution to the internal energy at temperature T obtained from the integration of the DOS. Only positive frequencies will be used. Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number of Avogadro times the atoms in a unit cell. To compare with experimental data the result should be divided by the number of unit formulas in the cell. If the structure is provided the division is performed internally and the result is in J/mol.
- Parameters
temperature (float) – Temperature at which to evaluate energy, in K
- Return type
float
- Returns
Phonon contribution to the internal energy, in J/mol.
- helmholtz_free_energy(temperature)¶
Phonon contribution to the Helmholtz free energy at temperature T obtained from the integration of the DOS. Only positive frequencies will be used. Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number of Avogadro times the atoms in a unit cell. To compare with experimental data the result should be divided by the number of unit formulas in the cell. If the structure is provided the division is performed internally and the result is in J/mol.
- Parameters
temperature (float) – Temperature at which to evaluate free energy, in K
- Return type
float
- Returns
Phonon contribution to the Helmholtz free energy, in J/mol
- thermo(temp)¶
Compute thermo properties at temperature.
- Parameters
temp (float) – Temperature in K
- Return type
- Returns
Thermo properties
- zero_point_energy()¶
Zero point energy energy of the system. Only positive frequencies will be used. Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number of Avogadro times the atoms in a unit cell. To compare with experimental data the result should be divided by the number of unit formulas in the cell. If the structure is provided the division is performed internally and the result is in J/mol.
- Parameters
temperature (float) – Temperature at which to evaluate ZPE, in K
- Return type
float
- Returns
Phonon contribution to ZPE, in J/mol
- getDOS(degauss=10.0, delta_e=1.0)¶
Broaden energies and set DOS in self.dos. This requires self.band to be set in the constructor. Saves degauss in self.degauss.
- Parameters
degauss (float) – Broadening (cm-1)
delta_e (float) – Energy grid spacing (cm-1)
- Return type
numpy.array[float], numpy.array[float]
- Returns
Frequencies and corresponding DOS
- class schrodinger.application.matsci.espresso.qeoutput.PhDOSTensors(eps_e, born_raw)¶
Bases:
object
Phonon DOS tensors class.
- __init__(eps_e, born_raw)¶
Initialize the object.
- Parameters
eps_e (list[float]) – Dielectric electron tensor (3x3)
born_row (list[float]) – Born charges (1D list). See
tensors
method.
- classmethod fromFile(file_fh)¶
Read electronic dielectric constant and Born charges from file.
- Parameters
file_fh (FILE) – born.charges file handler
- Return type
- Returns
Newly created tensors object
- tensors(nat)¶
Get electronic dielectric constant tensor and Born effective charges.
- Parameters
nat (int) – Number of atoms to use to wrap Born effective charges
- Return type
numpy.array[float], numpy.array[float]
- Returns
Electronic dielectric constant tensor, Born effective charges
- class schrodinger.application.matsci.espresso.qeoutput.PDOS(proj, wfc_types, efermi, band)¶
Bases:
object
Class that holds partial DOS (PDOS) data. Call getPDOS to get broadened data.
- NUM_IDX = 5¶
- LDOS_IDX = 0¶
- ADOS_IDX = 1¶
- EDOS_IDX = 2¶
- AIDOS_IDX = 3¶
- ALDOS_IDX = 4¶
- __init__(proj, wfc_types, efermi, band)¶
Initialize PDOS object. Constructor only assigns values, call getPDOS for broadening.
- Parameters
proj (dict of 3d numpy.array) – Dict with SPIN_UP, SPIN_DW (optional) keys, each containing a 3D array containing: index of projected atom wavefunction, index of k-point, index of band and WFC projection as value.
wfc_types (list of
WfcType
) – List containing wavefunction types descriptionefermi (float) – Fermi energy in eV
- getPDOS(degauss, delta_e=0.01)¶
Calculate PDOS and set in self.pdos. Saves degauss in self.degauss.
- Parameters
degauss (float) – Broadening (eV) for computing PDOS
delta_e (float) – Energy grid spacing eV
- class schrodinger.application.matsci.espresso.qeoutput.BandStructure(kpoints, eigenvals, efermi, struct=None)¶
Bases:
object
This class is based on the class from pymatgen (MIT license).
- __init__(kpoints, eigenvals, efermi, struct=None)¶
Initialize BandStructure object.
- Param
List of k-points for this band structure
- Parameters
eigenvals (dict) –
Energies of the band structure in the shape:
{SPIN_UP: numpy.array([iband, jkpoint]), SPIN_DW: numpy.array([iband, jkpoint])}
SPIN_DW key can be present or not depending on the calculation type
- Parameters
efermi (float) – Fermi energy in Hartree
struct (
structure.Structure
) – Related structure
- isMetal()¶
Check if the band structure indicates a metal by looking if the Fermi level crosses a band.
- Return type
bool
- Returns
True, if the system is metallic
- getVbmCbm(vbm=True)¶
Return data about the valence band maximum (VBM) or conduction band minimum (CBM).
- Parameters
vbm (bool) – If True calculates VBM, if False CBM
- Return type
dict
- Returns
dict with keys BAND_INDEX_KEY, KPOINT_INDEX_KEY, KPOINT_KEY, ENERGY_KEY where: - BAND_INDEX_KEY: A dict with spin keys pointing to a list of the indices of the band containing the VBM (please note that you can have several bands sharing the VBM) {SPIN_UP:[], SPIN_DW:[]} - KPOINT_INDEX_KEY: The list of indices in self.kpoints for the kpoint vbm. Please note that there can be several kpoint_indices relating to the same kpoint (e.g., Gamma can occur at different spots in the band structure line plot) - KPOINT_KEY: The kpoint (as a kpoint object) - ENERGY_KEY: The energy of the VBM
- getBandGap()¶
Get band gap data.
- Return type
dict
- Returns
dict with keys ENERGY_KEY, DIRECT_KEY, TRANSITION_KEY: ENERGY_KEY: band gap energy DIRECT_KEY: A boolean telling if the gap is direct or not TRANSITION_KEY: kpoint labels of the transition (e.g., “Gamma-X”)
- generatePlotData()¶
Generate distances between k-points (in self.distances) for plotting band structure.
- class schrodinger.application.matsci.espresso.qeoutput.Output(qegz_fn, tree=None, dos_fn=None, **kwargs)¶
Bases:
object
Class to deal with QE XML output parsing.
- PROPERTIES = ('struct', 'band', 'dos', 'pdos', 'esm', 'neb', 'phdos', 'phband', 'dynamics', 'epsilon', 'hpu', 'nmr')¶
- EPS_METAL_ERR = 'Metallic system encountered in epsilon calculation.'¶
- __init__(qegz_fn, tree=None, dos_fn=None, **kwargs)¶
Initialize Output object. Supported properties are requested in kwargs and defined in self.PROPERTIES.
- Parameters
qegz_fn (str) – Archive name of the compressed .save folder
tree (ElementTree or None) – Use tree if not None otherwise read tree from the file
dos_fn (str or None) – File to read dos property from, will be used if dos=True
- classmethod getProperties(**kwargs)¶
Get properties (namedtuple) from kwargs. Supported properties are defined in self.PROPERTIES.
- Return type
namedtuple
- Returns
Properties requested
- setDOSFromFile(dos_fn)¶
Parse .dos file and set DOS into self.dos.
- Parameters
dos_fn (str) – File to read dos property from
- processEpsilonFile(tgz, tgz_file)¶
Process file from archive, if it is epsilon, return parsed data
- Parameters
tgz (TarFile) – Tar archive
tgz_file (str) – Filename
- Return type
dict or None
- Returns
Dict with one key (real or imag) and corresponding data in value or None if extensions didn’t match
- Raises
ValueError – When numpy can’t parse the data
- processFile(tgz, tgz_file, options)¶
Process file from archive and set object properties.
- Parameters
tgz (TarFile) – Tar archive
tgz_file (str) – Filename
options (namedtuple) – Properties to get
- getTree(qegz_fn, options)¶
Get data in from of tree from archived file
- Parameters
qegz_fn (str) – Archive name
options (namedtuple) – Properties to get
- Returns
Data from data-file-schema.xml
- Return type
xml.etree.ElementTree
- getMDStepStruct(root, step, timestep)¶
Extract MD step structure from step XML.
- Parameters
root (xml.etree.ElementTree.Element) – Root XML element
step (xml.etree.ElementTree.Element) – Step element
timestep (float) – MD time step
- Return type
structure.Structure
,structure.Structure
or None- Returns
Structure of the MD step, standardized structure if requested and found
- static getFreePositions(root, natom)¶
Get atom free_positions from the XML data
- Parameters
root (xml.etree.ElementTree.Element) – Root XML element
natom (int) – Number of atoms in the structure
- Return type
numpy.array
- Returns
Atom free positions
- getMaeStructure()¶
Get structure with lower triangular form of lattice vectors matrix
- Return type
- Returns
Updated structure
- static parseHP(hp_fh)¶
Parse and return data from the Hubbard_parameters.dat.
- Parameters
hp_fh (File handler object) – Handler of the Hubbard_parameters.dat
- Return type
dict
- Returns
Dictionary with atom indexes as keys and Hubbard U as values
- class schrodinger.application.matsci.espresso.qeoutput.MagresAtom(data)¶
Bases:
object
Class that holds atom NMR properties.
- __init__(data)¶
Initialize object.
- Parameters
data (Any) – Data that will be converted to a 3x3 float tensor
- Raises
typeError – On Error
- property iso¶
Get isotropic sigma value.
- Return type
float
- Returns
Isotropic sigma value, ppm
- shift(ref=0.0)¶
Get referenced chemical shift.
- Parameters
ref (float) – Reference value.
- Return type
float
- Returns
Referenced chemical shift
- toAtom(atom)¶
Set sigma to a structure atom (as a property).
- Parameters
atom (structure.StructureAtom) – Atom to update
- classmethod fromAtom(atom)¶
Read sigma from structure atom.
- Parameters
atom (structure.StructureAtom) – Atom to read from
- Return type
bool, MagresAtom or str
- Return type
Whether sigma read successfully. If true, return MagresAtom object. If false, return error message
- classmethod fromList(data)¶
Given a list of values, try to initialize MagresAtom object.
- Parameters
data (list[Any]) – List of values that are convertible to 3x3 tensor
- Return type
bool, MagresAtom or str
- Return type
Whether sigma read successfully. If true, return MagresAtom object. If false, return error message
- class schrodinger.application.matsci.espresso.qeoutput.Magres(struct, ms_atoms)¶
Bases:
object
Class to hold magres data of a structure.
- TAG_RE = re.compile('[\\[<](?P<tag>.*?)[>\\]](.*?)[<\\[]/(?P=tag)[\\]>]', re.MULTILINE|re.DOTALL)¶
- TAGS = ('atoms', 'magres', 'calculation')¶
- class ATTR(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶
Bases:
schrodinger.application.matsci.msutils.KeywordEnum
- units = 'units'¶
- lattice = 'lattice'¶
- atom = 'atom'¶
- ms = 'ms'¶
- sus = 'sus'¶
- calc_name = 'calc_name'¶
- calc_code = 'calc_code'¶
- calc_code_version = 'calc_code_version'¶
- UNITS = {ATTR.atom: 'Angstrom', ATTR.lattice: 'Angstrom', ATTR.ms: 'ppm', ATTR.sus: '10^-6.cm^3.mol^-1'}¶
- __init__(struct, ms_atoms)¶
Initialize object.
- Parameters
struct (structure.Structure) – Input structure
dict[int – MagresAtom]: Dict of magres atoms
- static getLineData(text)¶
Generator that returns split lines.
- Parameters
text (str) – (Multi-line) text
- Yield list[str]
List from a split line
- classmethod fromFile(text)¶
Create Magres object from text.
- Parameters
text (str) – Multiline magres text
- Return type
bool, Magres or str
- Return type
Whether structure updated successfully. If true, return Magres objectIf false, return an error message
- toStructure(struct)¶
Set magres atom properties to a structure.
- Parameters
struct (structure.Structure) – Structure to update
- Return type
bool, None or str
- Return type
Whether structure updated successfully. If false, return an error message
- classmethod fromStructure(struct)¶
Read magres atoms from structure.
- Parameters
struct (structure.Structure) – Structure to read
- Return type
bool, Magres or str
- Return type
Whether structure updated successfully. If true, return Magres object. If false, return an error message