[QE-users] How to decide value of TDDFPT variables
犬飼 学
inukai.manabu at nitech.ac.jp
Mon Nov 26 02:17:37 CET 2018
Dear developers
Although I have red *.html in Doc (TDDFPT),
I do not understand same variables in detail.
Would you tell me any advices ?
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How do I decide 'num_eign', 'num_basis_max' and 'ecutfock' in *.dav-in ?
How do I decide 'itermax0' in *.tddfpt_pp-in ?
I set number of eigenvalue (<= EF) to p_nbnd_occ and
set number of eigenvalue (>= EF) to p_nbnd_virt ?
Is it best ?
What do absorbtive and dispersive mean in CH4-BOND ?
What does 'project' mean in CH4-BOND ?
When do I use pseudo_hermitian=.false.
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Best Regards,
M. Inukai
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