Dear Xongxin,
Thank you very much for your report. I'm not the expert in the lapwdm
code, but a few remarks from my side:
I agree with your test, in principle the definition of Ly should be
reversed.
However, according to my tests, Ly as defined in couplx.f is used only
for the expectation values like orbital moment or orbital hyperfine
field (Rindex,Lsindex=1 3 or 3 3). It is not used for the density matrix
(0 0).
If I compare the orbital moments of RX,LSX=0 0 and RXLSX=1,3 I can find
agreement with the original code, but after "fixing" Ly, the orbital
moment of RX,LSX=1 3 is different from that of the density matrix.
Now we can speculate, which result is correct, but the code history
shows that LY was redefined ("in the wrong way") in 2007, but from that
time on the orbital moments agree with the two methods. I thus believe
that one should NOT change the code (except when you want to use the Ly
matrices somewhere else in a different code).
My guess is that in the calculation of the expectation values with
RX,LSX=1,3 there is an "error", which compensates the "wrong" definition
of Ly.
Regards
On 06/21/2017 11:44 PM, Yongxin Yao wrote:
Dear all:
Greetings!
I am almost sure that there is a bug in the definition of Lx, Ly in
file couplx.f of SRC_lapwdm for Wien2k_14.2. As I show in the attached
Fortran code, [Lx, Ly] = -Lz instead of Lz. The fix is to have
Ly=transpose(Ly). Please let me know if it is true or not. BTW, I do not
see any corresponding fix in the release note of 16.1, so I believe it
remains there. Thanks.
Regards, Yongxin
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