Hello! According to the manual, you can ask for a <S^2>
computation using the option CALC_S_SQUARED
, together with ICORE=1
.
However, when set these options the output doesn’t show it. How can I get this quantity?
I’m using Psi4 v1.5.
Thanks!
Hello! According to the manual, you can ask for a <S^2>
computation using the option CALC_S_SQUARED
, together with ICORE=1
.
However, when set these options the output doesn’t show it. How can I get this quantity?
I’m using Psi4 v1.5.
Thanks!
Try turning the print level up.
Thank you for the fast response!
I went to print level 8 using the print
variable. A lot of information is shown, including the full eigenvectors (millions of lines!). But no S^2.
Line 3144 of civect.cc
reads:
if (print_lvl_) outfile->Printf("Computed <S^2> vector %d = %20.15f\n\n", vec_num, S2);
But it seems that the PRINT
variable doesn’t set print_lvl_
?
I naively thought that turning the print level up would increase print_lvl_
, but no, a deeper look at the code tells me that variable is locked at 0 and never ever changed. Unfortunately, there isn’t a way to look at the value of S^2 in Psi4 1.5. I’ll file an issue for this to be fixed in a future release.
Thanks for the bug report.