compute_hprime¶

libra_py.workflows.nbra.compute_hprime.compute_hprime_dia(es, info, filename)[source]¶

Computes the matrix elements of transition dipole moments

This function computes the matrix elements of the dipole operator for the case without SOC, and prints them to them to the file specificed by the function parameter “filename”

Parameters

es (dictionary) –
Information about electronic structure.
- es[“Coeff_dia”] ( list of CMATRIX(npw, len(act_space)) objects )the
  wavefunction coefficients in the planewave basis for the spin-diabatic wavefunctions, such that res_curr[“Coeff_dia”][k] is a matrix for the k-point with index k. Can be generated by ..seealso::step2.read_wfc_grid
- es[“grid”] ( list of VECTOR objects ): the grid point vectors [ units: tpiba ]
  Can be generated by ..seealso::step2.read_wfc_grid
info (dictionary) –
The basic information regarding the system. ..seealso::QE_methods.read_qe_index step2.read_info to see how this object can be generated. For the purpose of this calculation, it should include:
- info[“b1”] ( VECTOR ): reciprocal lattice vector 1 [units: Bohr^-1]
- info[“b2”] ( VECTOR ): reciprocal lattice vector 2 [units: Bohr^-1]
- info[“b3”] ( VECTOR ): reciprocal lattice vector 3 [units: Bohr^-1]
filename (string) – This is the name of the output file where the data will be printed out

Returns

Hprime_x, Hprime_y, Hprime_z:: the matrices with i*hbar*<i|r_alpha|j> matrix elements, where N = len(act_space) for alpha = x, y, z Here, the act_space includes both the alpha and beta-orbitals

Return type

[CMATRIX(N/2, N/2) , CMATRIX(N/2, N/2), CMATRIX(N/2, N/2) ]

libra_py.workflows.nbra.compute_hprime.hprime_py(es, info, filename)[source]¶