| 5:07:07 PM PST - Sat, Jan 21st 2017 |
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Dear Niri,
I get the answer why I am wrong to understand the coeffient sqrt(2.0d0).
First, the normalizing condition of TDDFT coeffient is:
This is true for UDFT(ipol=2). But for the case of RDFT(ipol=1), in the source file nwdft/lr_tddft/tddft_analysis.F,
But the TDDFT coeffient should satisfy the condition:
1294 if (ipol.eq.1) then
1295 do i=1,20
1296 tmom(i)=tmom(i)*dsqrt(2.0d0)
1297 enddo
Thanks again for your helpful reply! And now I can add the code to calculate the transition electric field.
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