morfeus.calculators module#

Internal calculators.

class morfeus.calculators.D3Calculator(elements, coordinates, order=8)[source]#

Bases: object

Calculates D3 Cᴬᴬ coefficients.

Procedure as described in J. Chem. Phys. 2010, 132, 154104.

Parameters:

  • elements (Iterable[int] | Iterable[str]) – Elements as atomic symbols or numbers

  • coordinates (ArrayLike2D) – Coordinates (Å)

  • order (int) – Maximum order for the CN coefficients.

c_n_coefficients#

Cᴬᴬ coefficients (a.u.)

Type:

dict[int, Any]

coordination_numbers#

Atomic coordination numbers.

Type:

Any

class morfeus.calculators.D4Grimme(elements, coordinates, charge=0, order=8)[source]#

Bases: object

Calculates D4 Cᴬᴬ coefficients with dftd4.

Parameters:

  • elements (Iterable[int] | Iterable[str]) – Elements as atomic symbols or numbers

  • coordinates (ArrayLike2D) – Coordinates (Å)

  • order (int) – Maximum order for the CN coefficients.

  • charge (int) – Molecular charge

charges#

Partial charges

Type:

dict[int, float]

c_n_coefficients#

Cᴬᴬ coefficients (a.u.)

Type:

dict[int, Any]

coordination_numbers#

Coordination numbers

Type:

dict[int, float]

polarizabilities#

Atomic polarizabilities (a.u.)

Type:

dict[int, float]

morfeus.calculators.extrapolate_c_n(c_6, i, j, n)[source]#

Cᴬᴮ coefficients to order n.

Following eqs. 6-8 in 10.1063/1.3382344

Parameters:

  • c_6 (float) – C_6 coefficient (a.u.)

  • i (int) – Atom number of atom A

  • j (int) – Atom number of atom B

  • n (int) – Order

Returns:

C_n coefficient (a.u.)

Return type:

c_n

Raises:

ValueError – For n < 6 and uneven n.