Having read the tddftlr.f90 subroutine, I'm wondering whether the file EPSILON_TDDFT.OUT really contains the long-wave dielectric function (DF) with the local-field effects (l.f.e.) included. I recognize that EPSINV_TDDFT.OUT does contain (eps^{-1})_00, where eps_GG' is the microscopic dielectric matrix.
The long-wave DF must then be found as 1/(eps^{-1})_00. However, what is written to EPSILON_TDDFT.OUT seemingly is instead [(eps^{-1})^{-1}]_00=eps_00.
In particular, for f_xc=0, this leads to EPSILON_TDDFT.OUT to contain the DF without l.f.c. instead of the RPA DF. Indeed, as I've checked, in this case the EPSILON_TDDFT.OUT coincides with EPSILON.OUT, produced by the task 121.
Is this what was really meant?
Best regards,
Vladimir.
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Dear Kay And Sangeeta,
Having read the tddftlr.f90 subroutine, I'm wondering whether the file EPSILON_TDDFT.OUT really contains the long-wave dielectric function (DF) with the local-field effects (l.f.e.) included. I recognize that EPSINV_TDDFT.OUT does contain (eps^{-1})_00, where eps_GG' is the microscopic dielectric matrix.
The long-wave DF must then be found as 1/(eps^{-1})_00. However, what is written to EPSILON_TDDFT.OUT seemingly is instead [(eps^{-1})^{-1}]_00=eps_00.
In particular, for f_xc=0, this leads to EPSILON_TDDFT.OUT to contain the DF without l.f.c. instead of the RPA DF. Indeed, as I've checked, in this case the EPSILON_TDDFT.OUT coincides with EPSILON.OUT, produced by the task 121.
Is this what was really meant?
Best regards,
Vladimir.
Please look at file: EPSM_TDDFT for elements with LFE.
There is no such file in the directory after I run task 320