dos_sum#

DensityOfStates.dos_sum(atoms: List[int] | None = None, principal_q_numbers: List[int] = [-1], orbitals: List[int] | None = None, spins: List[int] | None = None, sum_noncolinear: bool = True)[source]#
 1Orbital table
 2
 3+-------+-----+------+------+------+------+------+------+------+------+
 4|n-lm   |  0  |   1  |  2   |   3  |   4  |   5  |   6  |   7  |   8  |
 5+=======+=====+======+======+======+======+======+======+======+======+
 6|-1(tot)|  s  |  py  |  pz  |  px  | dxy  | dyz  | dz2  | dxz  |x2-y2 |
 7+=======+=====+======+======+======+======+======+======+======+======+
 8|   0   |  s  |      |      |      |      |      |      |      |      |
 9+=======+=====+======+======+======+======+======+======+======+======+
10|   1   |  s  |  py  |  pz  |  px  |      |      |      |      |      |
11+=======+=====+======+======+======+======+======+======+======+======+
12|   2   |  s  |  py  |  pz  |  px  | dxy  | dyz  | dz2  | dxz  |x2-y2 |
13+=======+=====+======+======+======+======+======+======+======+======+
14|  ...  | ... |  ... |  ... |  ... |  ... |  ... |  ... |  ... |  ... |
15+=======+=====+======+======+======+======+======+======+======+======+
Parameters:

  • atoms (List[int], optional) – list of atom index needed to be sumed over. count from zero with the same order as input. The default is None.

  • principal_q_numbers (List[int], optional) – List of n quantum numbers to be summed over. The default is [-1].

  • orbitals (List[int], optional) – List of orbitals to be summed over. The default is None.

  • spins (List[int], optional) – List of spins to be summed over. The default is None.

Returns:

ret – The summed density of states.

Return type:

list float