bound-continuum transition dipoles information (read-in from xatom)
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=long), | public, | allocatable | :: | energy(:) |
energy |
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| real(kind=long), | public, | allocatable | :: | trans_dipole(:,:) |
transition dipole |
||
| integer, | public, | allocatable | :: | config(:,:) |
atomic configuration |
||
| real(kind=long), | public, | allocatable | :: | pmin(:,:) |
basis to min basis projection |
||
| real(kind=long), | public, | allocatable | :: | omin(:,:) |
keeps the orbital expansion in minimal basis |
||
| real(kind=long), | public, | allocatable | :: | smin(:,:) |
keeps the overlap matrix in minimal basis |
||
| integer, | public, | allocatable | :: | min_info(:,:) |
info on minimal basis: min_info(:,1)=atom index min_info(:,2)=n min_info(:,3)=l min_info(:,4)=m |