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RMGDFT / rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
GNU General Public License v2.0
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printing *cube files (orbitals and density) with TDDFT #54

Closed jjakowski closed 1 year ago

jjakowski commented 4 years ago

The TDDFT module works well with cube_states_list="...", but the orbitals/ density are printed after the TDDFT module completes it work. It would be better if density and MOs are printed before TDDFT, as this would allow to inspect the selection of orbitals. Of course, RMG does not print density if the TDDFT get stopped in the middle of dynamics.

WenchangLu commented 4 years ago

Implemented. density and MOs are printed after scf for TDDFT module. No print after completion of TDDFT.