calculates the oscillator strength based on orbital energies
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(param), | intent(in) | :: | p | |||
| type(basis), | intent(in) | :: | b | |||
| type(wf_data), | intent(in) | :: | f | |||
| type(grid3d), | intent(in) | :: | g | |||
| real(kind=long), | intent(out), | optional | :: | os_so(b%nr_basis,b%nr_basis) |
absorption CS between MOs including factor from spin orbitals |
|
| real(kind=long), | intent(out), | optional | :: | tdip(b%nr_basis,b%nr_basis,3) |
transition dipole moment matrix elements in mo space |