Bert,
I couldn't kompile with the file you provided (debian, gcc 4.7),but with the following modifications it worked fine:
16c16
< c#include "../nwdft/include/cdft.fh"
---
> #include "../nwdft/include/cdft.fh"
33c33
< double precision jfac(3),kfac(3),a(6),axs(3,3),eig(3),xfac(1)
---
> double precision jfac(3),kfac(3),a(6),axs(3,3),eig(3)
42d41
< logical do_wah
To my nwchem input I added
set dft:wah true
which I guess should be right:
cat co.db|strings|grep dft
dft:wah
!rtdb!dft:wah
but the shifts are the same as for the unmodified code (see below), and the number of iterations are not affected.
This is the case both when I modify xfac in the other files in src/property, and when I don't.
I also tried forcing wah by removing the if construct (i.e. same as if do_wah is true every time)
16c16
< c#include "../nwdft/include/cdft.fh"
---
> #include "../nwdft/include/cdft.fh"
33c33
< double precision jfac(3),kfac(3),a(6),axs(3,3),eig(3),xfac(1)
---
> double precision jfac(3),kfac(3),a(6),axs(3,3),eig(3)
76,78c76,78
< c if (.not. rtdb_get(rtdb, 'dft:wah', mt_log, 1, do_wah))
< c $ do_wah = .false.
< c if (do_wah) then
---
> if (.not. rtdb_get(rtdb, 'dft:wah', mt_log, 1, do_wah))
> $ do_wah = .false.
> if (do_wah) then
81c81
< c endif
---
> endif
872c872
< c if (do_wah) then
---
> if (do_wah) then
874c874
< c endif
---
> endif
But it didn't make any difference.
For either version of the code I get
For Carbon:
isotropic = 5.1483
anisotropy = 401.3242
For Oxygen:
isotropic = -60.6964
anisotropy = 705.9682
I've tried a number of permutations but with little luck in terms of isotopic shift changes.
PS It's also become more difficult to post on the forum in the past week or two owing to the 'The specified URL cannot be found" issue.
|