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anisotropic polarizability must be divide by 1/2, not 1/3. Same as 470fab6ef0

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edoapra 2019-03-18 16:36:04 -07:00
parent b6f69c90a5
commit f0a18b78d3
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src/property/aoresponse_driver_new.F
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@ -993,7 +993,7 @@ c ... jochen: added 'lifetime' condition here and the print statement
alphaaniim=(alphaevi(1)-alphaevi(2))*(alphaevi(1)-alphaevi(2))
1 + (alphaevi(1)-alphaevi(3))*(alphaevi(1)-alphaevi(3))
2 + (alphaevi(2)-alphaevi(3))*(alphaevi(2)-alphaevi(3))
alphaaniim = dsqrt(alphaaniim/3.d0) ! imaginary anisotropic
alphaaniim = dsqrt(alphaaniim/2.d0) ! imaginary anisotropic
c END F. Krausbeck
end if ! lifetime
@ -1002,7 +1002,7 @@ c END F. Krausbeck
alphaani = (alphaevr(1)-alphaevr(2))*(alphaevr(1)-alphaevr(2))
1 + (alphaevr(1)-alphaevr(3))*(alphaevr(1)-alphaevr(3))
2 + (alphaevr(2)-alphaevr(3))*(alphaevr(2)-alphaevr(3))
alphaani = dsqrt(alphaani/3.d0) ! anisotropic part
alphaani = dsqrt(alphaani/2.d0) ! anisotropic part
if(dbl_mb(k_fr).gt.1d-9) then
wavelgth=auXnm/dbl_mb(k_fr)
else