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print Dominant CI coefficients for every root
- leos
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9 years 6 months ago - 9 years 6 months ago #142
by leos
print Dominant CI coefficients for every root was created by leos
Dear Mihály,
Is it possible to print Dominant CI coefficients (using tprint option) not only for the last LR-CC root, but for every root?
Now if I want to get spectrum (and dominant ci coefficients) for atom or molecule I have to perform LR-CC for large number of roots and then restart (rest=3) calculation for every root to get its dominant composition.
It will be really very helpful to be able to get ci coefficients for all roots in one calculation.
Thank you,
Leonid Skripnikov.
Is it possible to print Dominant CI coefficients (using tprint option) not only for the last LR-CC root, but for every root?
Now if I want to get spectrum (and dominant ci coefficients) for atom or molecule I have to perform LR-CC for large number of roots and then restart (rest=3) calculation for every root to get its dominant composition.
It will be really very helpful to be able to get ci coefficients for all roots in one calculation.
Thank you,
Leonid Skripnikov.
Last edit: 9 years 6 months ago by leos.
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- kallay
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- Mihaly Kallay
9 years 5 months ago #151
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic print Dominant CI coefficients for every root
Dear Leonid,
It has been fixed. A new mrcc version will be published soon. Please install the new version.
It has been fixed. A new mrcc version will be published soon. Please install the new version.
Best regards,
Mihaly Kallay
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9 years 5 months ago #152
by leos
Replied by leos on topic print Dominant CI coefficients for every root
Great news!
Thank you.
Thank you.
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9 years 6 days ago - 9 years 6 days ago #242
by leos
Replied by leos on topic print Dominant CI coefficients for every root
Dear Mihály,
I've found that in the latest version of MRCC (2015-09-07) there is a problem with
simultaneous tprint=... and dens=5 options.
Please see attached output files for Be atom: mrcc.out and mrcc_print.out.
If a do not use tprint option then I obtain both transition density matrices defined in LR theory for a given transition. However, if I set tprint=0.1 option then the program crashes before printing the second transition density matrix.
By the way. Even in the case of successful run of dens=5 one will have only the second transition density matrix because the first one is erased by the second one (even if we consider one root).
Thus, may be it worth to include some option that will force MRCC to save both density matrices or save both of them by default .
(E.g. call some copy subroutine after "call density")
Best,
Leonid Skripnikov.
I've found that in the latest version of MRCC (2015-09-07) there is a problem with
simultaneous tprint=... and dens=5 options.
Please see attached output files for Be atom: mrcc.out and mrcc_print.out.
If a do not use tprint option then I obtain both transition density matrices defined in LR theory for a given transition. However, if I set tprint=0.1 option then the program crashes before printing the second transition density matrix.
By the way. Even in the case of successful run of dens=5 one will have only the second transition density matrix because the first one is erased by the second one (even if we consider one root).
Thus, may be it worth to include some option that will force MRCC to save both density matrices or save both of them by default .
(E.g. call some copy subroutine after "call density")
Best,
Leonid Skripnikov.
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Last edit: 9 years 6 days ago by leos.
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- kallay
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9 years 5 days ago #243
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic print Dominant CI coefficients for every root
Dear Leonid,
At that point the program attempts to print out the left-hand LR-CC coefficients but reads the wrong file. Since I think you only need the right-hand ones, the quicky solution is to replace the line
if(ltpr) then
in subroutine ccit by
if(ltpr.and..not.leftroute) then
and then the left-hand coefficients will not be printed and the program will not crash. Later I will fix it in a more civilized way.
At that point the program attempts to print out the left-hand LR-CC coefficients but reads the wrong file. Since I think you only need the right-hand ones, the quicky solution is to replace the line
if(ltpr) then
in subroutine ccit by
if(ltpr.and..not.leftroute) then
and then the left-hand coefficients will not be printed and the program will not crash. Later I will fix it in a more civilized way.
Best regards,
Mihaly Kallay
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9 years 5 days ago #244
by leos
Replied by leos on topic print Dominant CI coefficients for every root
Dear Mihály, thank you!
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