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KR-MCSCF questions

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Peterson, Kirk A

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Jan 10, 2025, 10:53:08 AMJan 10
to dirac-users

Dear Dirac experts,

 

I’ve been running a few KR-MCSCF calculations and have run into some weird behavior. 

 

1) Is there something special I need to do to restart these calculations from the previous orbitals besides just saving and using the CHECKPOINT.h5 file?  I had assumed that everything that was needed was included there, but upon restart (and the output says that start orbitals are read from the checkpoint file) the energy is pretty close to what it was in the 1st iteration of the original run (which took 3 days before it quit due to too many macro iterations).

 

2) Also, as I was checking the progress of the original run, the total KR-MCSCF energies for the last few iterations were looking like this (obtained via grep):

 

 Total KR-MCSCF energy        :    -86951.062349903353606

 Total KR-MCSCF energy        :    -86951.064155763480812

 Total KR-MCSCF energy        :    -86951.065897396329092

 Total KR-MCSCF energy        :    -86951.066909556728206

 Total KR-MCSCF energy        :    -86951.067753212540993

 Total KR-MCSCF energy        :    -86951.067894136460382

 Total KR-MCSCF energy        :    -86951.068276008518296

 Total KR-MCSCF energy        :    -86951.068526746516000

 

But at the end when it prints out a summary, it only shows up to through the 19th iteration and not all 25:

 

  15 -87235.446654255400    -23.861127488759 -86951.057781744166

   16 -87235.453567853867    -23.854893104497 -86951.058460958360

   17 -87235.461655292675    -23.847992106801 -86951.059647399481

   18 -87235.464778236885    -23.846297288779 -86951.061075525664

   19 -87235.462961806261    -23.849388097095 -86951.062349903354

 

Ideas? The first one is obviously the worst, but I’m concerned the last issue means the final orbitals that are displayed are not actually the converged ones.

 

Best regards,

 

-Kirk

Hans Jørgen Aagaard Jensen

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Jan 10, 2025, 11:55:57 AMJan 10
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Dear Kirk

KR-MCSCF is not part of the hdf5 checkpoint file (yet), you still need to use the KRMCSCF file for restart (as KRMCOLD).

Best regards, Hans Jørgen.

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Fra: 'Peterson, Kirk A' via dirac-users <dirac...@googlegroups.com>
Sendt: Friday, January 10, 2025 4:53:02 PM
Til: dirac-users <dirac...@googlegroups.com>
Emne: [dirac-users] KR-MCSCF questions
 
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Trond SAUE

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Jan 10, 2025, 11:57:02 AMJan 10
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Hi HJJ,

maybe this could be flagged as an issue ?

All the best,

   Trond

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Trond Saue
Laboratoire de Chimie et Physique Quantiques
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peterso...@gmail.com

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Jan 10, 2025, 1:07:57 PMJan 10
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Dear Hans Jørgen,

 

Aha, that definitely explains it. I wish I hadn’t cleaned up the run directory already…

 

Best regards,

 

-Kirk

 

peterso...@gmail.com

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Jan 10, 2025, 1:09:31 PMJan 10
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Oh, and thanks for the quick reply!

 

Best regards,  -Kirk

 

From: peterso...@gmail.com <peterso...@gmail.com>
Date: Friday, January 10, 2025 at 10:07 AM
To: <dirac...@googlegroups.com>
Subject: Re: [dirac-users] Re: KR-MCSCF questions

Dear Hans Jørgen,

 

Aha, that definitely explains it. I wish I hadn’t cleaned up the run directory already…

 

Best regards,

 

-Kirk

 

From: 'Hans Jørgen Aagaard Jensen' via dirac-users <dirac...@googlegroups.com>
Date: Friday, January 10, 2025 at 8:55 AM
To: dirac...@googlegroups.com <dirac...@googlegroups.com>
Subject: [dirac-users] Re: KR-MCSCF questions

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