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problem to use asymmetric Lanczos algorithm

Posted: 23 Oct 2017, 18:29
by Dmytro
Dear, DALTON community!
I tried to calculate excitation energies and oscillator strengths for Ne and decided to use asymmetric
Lanczos algorithm. According to Dalton2016 manual I should use a *CCLRLCZ command but it does not work. In my output file I have "SEVERE ERROR" because of Sirius not recognized *CCLRLCZ keyword. May be someone has a such problem?
This is my *.dal file

**DALTON INPUT
.RUN WAVE FUNCTIONS
.DIRECT
**INTEGRAL
.DIPLEN
**WAVE FUNCTIONS
.CC
*CC INPUT
.CC2
*CCLRLCZ
.FREQ I
0.565633 0.805633 0.01
.DAMPING
.SUMRULES
**END OF DALTON INPUT

Will be very grateful for help!
P.S. The output file cc_Nen.out is attached.

Re: problem to use asymmetric Lanczos algorithm

Posted: 24 Oct 2017, 10:02
by magnus
As far as I can see the correct keyword is *CCLRLANCZOS and not *CCLRLCZ. It is a mistake in the documentation.

Re: problem to use asymmetric Lanczos algorithm

Posted: 25 Oct 2017, 03:28
by Dmytro
Thanks a lot, Magnus!
*CCLRLANCZOS is the correct command! But unfortunately it doesn't work for .DIPLEN :( As I can see in the cc_lanczos_lrinp.F file this is not implemented yet...

Re: problem to use asymmetric Lanczos algorithm

Posted: 25 Oct 2017, 09:47
by sonco
Dmytro,
.DIPLEN works, but the results are printed on a separate file. Let me check your input and send you info later today.
The Lanczos code & manual on the release branch hasve not been updated for some time (MY FAULT!) since it was quite
experimental and not particularly efficient.
Sonia

Re: problem to use asymmetric Lanczos algorithm

Posted: 25 Oct 2017, 17:52
by Dmytro
Thank you, Sonia!