atomic supersymmetry in Dirac21

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Peterson, Kirk

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Sep 8, 2021, 11:43:24 PMSep 8
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Hi all,

 

with Dirac21, while now having the ability to exploit atomic supersymmetry for atoms is great, it seems this now causes problems if I try to take an initial guess from a SF calculation.  Is there a way to turn this off?

 

regards,

 

-Kirk

 

 

 

* REACMO: Coefficients read from file DFCOEF - Total energy: -10009.9272264661140

* Heading :Pm neutral 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5Tue Sep  7 12:03:28 2021

 

  Master node : --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---

 

Date and time (Linux) : Wed Sep  8 17:34:02 2021

REACMO: ERROR reading irrep supersymmetry KAPPA

 

Traceback from this point (reacmo_supersymmetry_+0x220): 12 frames.

 

11   function name:      reacmo_supersymmetry_+0x220

10   function name:                    reacmo_+0x329

  9   function name:              atomic_reacmo_+0xd9

Ayaki Sunaga

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Sep 9, 2021, 12:34:07 AMSep 9
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Dear Kirk,

A simple way to turn off the atomic supersymmetry is specifying the symmetry by using *.mol format.

http://www.diracprogram.org/doc/master/molecule_and_basis/molecule_using_mol.html

The atomic supersymmetry code does not work with an initial guess from SF (Spin-free) calculation, because the symmetry is different.

Are there any reasons for taking the initial guess from SF calculation?
According to my experience, the default initial guess (LDA potential) is sufficient, and a special initial guess (in this case, SF calculation) is not needed to reach convergence.

Best regards,
Ayaki

2021年9月9日(木) 12:43 'Peterson, Kirk' via dirac-users <dirac...@googlegroups.com>:
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Peterson, Kirk

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Sep 9, 2021, 11:40:42 AMSep 9
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Dear Ayaki,

 

thanks, I should have thought of that.  With complicated atoms (lanthanides/actinides), we've found starting from a converged SF solution has some advantages. In particular the SF calculation makes it trivial to see if you have all the correct orbital degeneracies as well as if one is getting the correct scalar relativistic ground state for a particular choice of open-shell definition.  In addition, our goal is generally to use the difference between SO and SF calculations (either DHF or correlated) to obtain the effects of SO, so we tend to always do the SF calculation first anyway.

 

regards,

 

-Kirk

Ayaki Sunaga

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Sep 9, 2021, 8:17:17 PMSep 9
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Dear Kirk,

Thank you for your explanation.

For the particular choice of the open-shell occupation of an atom, .KPSELE option should be useful.

http://diracprogram.org/doc/master/manual/wave_function/scf.html#kpsele

.KPSELE improves the convergence of complicated atoms as SF's initial guess or more, and can specify the target occupation.

Best regards,
Ayaki

2021年9月10日(金) 0:40 'Peterson, Kirk' via dirac-users <dirac...@googlegroups.com>:

Peterson, Kirk

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Sep 9, 2021, 11:33:06 PMSep 9
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Dear Ayaki,

 

yes, I had been looking at that yesterday and could see how it could be really useful.

 

best regards,

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