problem to use asymmetric Lanczos algorithm

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Dmytro
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Joined: 20 Oct 2017, 21:03
First name(s): Dmytro
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Affiliation: New Mexico Consortium
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problem to use asymmetric Lanczos algorithm

Post by Dmytro » 23 Oct 2017, 18:29

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.
Attachments
cc_Nen.out
(18.45 KiB) Downloaded 109 times

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magnus
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First name(s): Jógvan Magnus
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Re: problem to use asymmetric Lanczos algorithm

Post by magnus » 24 Oct 2017, 10:02

As far as I can see the correct keyword is *CCLRLANCZOS and not *CCLRLCZ. It is a mistake in the documentation.

Dmytro
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Joined: 20 Oct 2017, 21:03
First name(s): Dmytro
Last name(s): Filin
Affiliation: New Mexico Consortium
Country: United States

Re: problem to use asymmetric Lanczos algorithm

Post by Dmytro » 25 Oct 2017, 03:28

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...
Attachments
cc_lanczos_lrinp.F
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cc_Nen.out
(36.01 KiB) Downloaded 119 times

sonco
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Re: problem to use asymmetric Lanczos algorithm

Post by sonco » 25 Oct 2017, 09:47

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

Dmytro
Posts: 3
Joined: 20 Oct 2017, 21:03
First name(s): Dmytro
Last name(s): Filin
Affiliation: New Mexico Consortium
Country: United States

Re: problem to use asymmetric Lanczos algorithm

Post by Dmytro » 25 Oct 2017, 17:52

Thank you, Sonia!

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