Dear Developers and Users:
I am calculating the magnitude of matrix elements of momentum operator p with
band.x, trying to calculate the optical properties of the materials. but I am
not sure about the units of momentum operator in p_avg.dat, is the unit exactly
the atomic unit: 1.99285191410(30)×10−24 kg·m·s−1 ?
Another question: from "write_p_avg.f90" code, the output "p_avg.dat" writes
the square of absolute value of operator. If I change the output script:
(abs(matp(ibnd-nbnd_occ,jbnd,ipol))**2 into
(real(matp(ibnd-nbnd_occ,jbnd,ipol)) or (aimag(matp(ibnd-nbnd_occ,jbnd,ipol))
Is that method correct to get the real and imaginary part of matrix elements of
momentum operator?
Thanks for your time
======================================
Yadong Wei,
Department of Physics,
Harbin Institute of Techonology,
Harbin, China
======================================
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