Dear Developers and Users,
I am using QE to get the vibrational modes and electron-vibrational coupling matrix elements (analogue of electron-phonon coupling matrix elements) for PAH molecules (say benzene). I used supercell and gamma only calculation. I want to print the raw electron-phonon coupling matrix elements gij-(band and mode resolved) to use them in first order correction to the wavefunction formula (equation 19), attached the link to pdf . https://physicspages.com/pdf/Quantum%20mechanics/First%20order%20non-degenerate%20perturbation%20theory.pdf In QE 7.1, one of the developers H.Lee has made a modified version of ph.x in the directory "test-suite/not_epw_comp", which prints the g values in standard output (for comparison with epw) as: ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV] These g values are not raw, (some square modulus thing is happening in the source code "supp.f90'), and evetually it prints absolute |g| which loose phase information. Is there a way to get raw electron-vibrational coupling matrix elements as: ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] Real_g [meV] Im_g[meV] Going to PH/elphon.f90 and modifying the source code to print the raw values has been suggested previosuly ( a thread from Fri, 14 Mar 2014), where user get errors. If someone knows how to get the raw coupling matrix elements, please reply. Best wishes, Afifa Farhat Doctoral Student Max-Planck Institute for the Structure and Dynamics of Matter CFEL 99 Office 02.035 Luruper Chaussee 149 22761 Hamburg Tel: +49 (0)40 8998-88328
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