CRYSTAL17 files (chemistry_files.crystal)

Files from the CRYSTAL17 software.

class qcip_tools.chemistry_files.crystal.Output

Output of Crystal

• self.molecule: the primitive cell (qcip_tools.molecule.Molecule)

• self.lattice_vectors, self.lattice_abc and self.lattice_albega: cell vectors, abc lengths (in angstrom) and alpha-beta-gamma (in degree).

• self.lines: the lines of the file (list of str)

classmethod attempt_identification(f)

A Crystal output, like DALTON, contains a bit of countries, universities and sometimes its own name.

file_type = 'CRYSTAL_LOG'

The identifier

read(f)

There does not seem to be any obvious sectioning

qcip_tools.chemistry_files.crystal.crystal__output__property__electrical_derivatives(obj, *args, **kwargs)

Get electrical derivatives in Dalton archives. Returns a dictionary of dictionaries:

+ "F"
    + static : ElectricDipole
+ "FF":
    + static : PolarizabilityTensor
+ "FD":
    + 0.042 : PolarizabilityTensor
    + ...
+ "FDD":
    + static : FirstHyperpolarizabilityTensor
    + ...
+ ...

Note

Only works with the CPKS module

Parameters:

obj (qcip_tools.chemistry_files.crystal.Output) – object

Return type:

dict