Electronic Structure Output

Each of the interfaces includes the function that should be used to read electronic structure calculations output into BathArray instance.

Quantum Espresso interface

read_qe(pwfile, hyperfine=None, efg=None, s=1, pwtype=None, types=None, isotopes=None, center=None, center_type=None, rotation_matrix=None, rm_style='col', find_isotopes=True)

Function to read PW/GIPAW output from Quantum Espresso into BathArray.

Changes the names of the atoms to the most abundant isotopes if find_isotopes set to True. If that is not the desired outcome, user can define which isotopes to use using keyword isotopes. If find_isotopes is False, then keep the original names even when isotopes argument is provided.

Parameters:

  • pwfile (str) – Name of PW input or output file. If the file doesn’t have proper extension, parameter pw_type should indicate the type.

  • hyperfine (str) – name of the GIPAW hyperfine output.

  • efg (str) – Name of the gipaw electric field tensor output.

  • s (float) – Spin of the central spin. Default 1.

  • pwtype (str) – Type of the pwfile. if not listed, will be inferred from extension of pwfile.

  • types (SpinDict or list of tuples) – SpinDict containing SpinTypes of isotopes or input to make one.

  • isotopes (dict) – Optional. Dictionary with entries: {“element” : “isotope”}, where “element” is the name of the element in DFT output, “isotope” is the name of the isotope.

  • center (ndarray of shape (3,)) – Position of (0, 0, 0) point in input coordinates.

  • center_type (str) – Type of the coordinates provided in center argument. Possible value include: ‘bohr’, ‘angstrom’, ‘crystal’, ‘alat’. Default assumes the same as in PW file.

  • rotation_matrix (ndarray of shape (3,3)) – Rotation matrix to rotate basis. For details see utilities.transform.

  • rm_style (str) – Indicates how rotation matrix should be interpreted. Can take values “col” or “row”. Default “col”

  • find_isotopes (bool) – If true, sets isotopes instead of names of the atoms.

Returns:

BathArray containing atoms with hyperfine couplings and quadrupole tensors from QE output.

Return type:

BathArray

ORCA interface

read_orca(fname, isotopes=None, types=None, center=None, find_isotopes=True, rotation_matrix=None, rm_style='col')

Function to read ORCA output containing the hyperfines couplings and EFG tensors.

if find_isotopes is set to True changes the names of the atoms to the most abundant isotopes. If that is not the desired outcome, user can define which isotopes to use using keyword isotopes.

Parameters:

  • fname (str) – file name of the ORCA output.

  • isotopes (dict) –

    Optional. Dictionary with entries:

    {"element" : "isotope"}

    where “element” is the name of the element in DFT output, “isotope” is the name of the isotope.

  • types (SpinDict or list of tuples) – SpinDict containing SpinTypes of isotopes or input to make one.

  • center (ndarray of shape (3,)) – position of (0, 0, 0) point in the DFT coordinates.

  • rotation_matrix (ndarray of shape (3,3)) – Rotation matrix to rotate basis. For details see utilities.transform.

  • rm_style (str) – Indicates how rotation matrix should be interpreted. Can take values “col” or “row”. Default “col”

  • find_isotopes (bool) – If true, sets isotopes instead of names of the atoms.

Returns:

Array of bath spins with hyperfine couplings and quadrupole tensors from Orca output.

Return type:

BathArray