[Pw_forum] Fourier interpolation of anharmonic IFCs

[Aaditya Manjanath]

Dear users and developers of QE

For my work, I need to Fourier interpolate the anharmonic IFCs that I have
calculated (using a coarse q-grid) to a denser q-grid.

In one of the posts about a year back, there was some discussion on Fourier
transforming the anharmonic IFCs in G-space to real space, by just adding
one more index in the q2r.f90 program.

Extending this thought, I tried using the approach in the matdyn.f90
program to Fourier interpolate and wrote a code for the same. As a check, I
used the same q-grid (that I had used earlier to calculate the IFCs using
QE) to see if I could get back the IFCs that I had started out with. I was
able to obtain only the gamma-point IFCs successfully, whereas for the
other points, the values were not matching at all.

I wish to know, if the approach used is correct, or if there is a different
approach.

Any help in this regard, would be appreciated.

Thanks in advance!!

Cheers

Aaditya

-- 
"Stay hungry. Stay Foolish" - Steve Jobs

Om Sri Sairam
Best Regards,
Aaditya Manjanath
PhD Engineering Programme
Interdisciplinary Program - Nanoscience and Engineering
Indian Institute of Science
Bangalore - 560012

Webpage - http://mrc.iisc.ernet.in/~abhishek/Aaditya.html
Email ID -  aadipotter at gmail.com, aaditya.m at cense.iisc.ernet.in
Skype - aadipotter
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