[CPMD-list] lsd_hcth

[Erik Santiso]

Hi once more. It seems that the problem with the LSD_HCTH subroutine was indeed the what I mentioned in my previous message, i.e. the calculation of the PW correlation energy. I've changed that and now it works correctly for the H atom plus it still works for the other systems I've tried. Just in case this might be useful for anyone, I'm attaching the modified subroutine. This is intended to replace the LSD_HCTH routine in the lsd_func.f file. Thanks again!

Erik.

-----------------------------------------
Instant psychoanalysis - Just add coffee.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: lsd_hcth.f
Type: application/octet-stream
Size: 8246 bytes
Desc: not available
Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030725/7e562324/attachment.obj