W90 parser fix + new user options#34
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Implements a CLI flag "-t" or "--encut" that enhances the previous --states flag for setting a number of states to export by exporting the eigensystem up to an energy set via this flag. Energy cutoff takes priority over number of states cutoff, making it easier to export the states needed to study optical response up to a specific frequency.
Energy cutoff for exporting BSE eigensystem
…of kubo.in file existing
…of states by energy instead of index
based on the system's dimensionality
dielectric constant of material parameter
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Had to add the kubo fixes in this PR, it would simply fail and output NaN if the system was 1D (or 2D oriented in any other plane than xy). Now the volume of the cell is computed correctly based on the dimensionality of the system, plus the "finite direction" is treated correctly if not set along z. All tests pass as the computation remains the same for 2D systems |
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This pull request addresses issue degeneracy #33 about the degeneracy in fock matrices off the
_tb.datwannier90 hamiltonian.Now the parser adjusts accordingly, just like Wannier90 does itself with
fockMatrices.slice(i) /= Degen(i);.This pull request also includes the same features as in pull request Energy cutoff for exporting BSE eigensystem #32:
Implements a CLI flag
-t, --encutthat enhances the previous-n, --statesflag, allowing the user to choose the number of excitons written in.eigvaland.statesbased on their energy, instead of index.This pull request also solves an issue with
kubo_w.f90that previously broke when thekubo_w.infile was not present in the folder.Now, when using the
-aflag, the code checks ifkubo_w.inexists, and if not it writes the full BSE hamiltoinian eigenvalues and oscillator strengths as described in the documentationEn Re(Vx) Im(Vx) Re(Vy) Im(Vy) Re(Vz) Im(Vz)