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Density matrices for NC DFT
Date: 2017/06/09 06:00
Name: Daniil

Dear all,

When using scf.SpinPolarization NC and scf.SpinOrbit.Coupling ON, there are 4 components of density matrix in .scfout file.
What exactly are they, and in what order?

Best regards,
Daniil.
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Re: Density matrices for NC DFT ( No.1 )
Date: 2017/06/17 22:26
Name: Daniil

I browsed the code and found this comment in several files:
CDM[0] Re alpha alpha density matrix
CDM[1] Re beta beta density matrix
CDM[2] Re alpha beta density matrix
CDM[3] Im alpha beta density matrix
iDM[0][0] Im alpha alpha density matrix
iDM[0][1] Im beta beta density matrix
So, there are 6 matrix components in the calculation process (There must be a beta alpha matrix also, but it could be dependent on the alpha beta one). However, I was unable to trace how do these matrices convert into a DM matrix which is written as 4 components in the .scfout file.
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Re: Density matrices for NC DFT ( No.2 )
Date: 2017/06/24 17:18
Name: T. Ozaki

Hi,

Each density matrix consists of

DM_{alpha,alpha} = CDM[0] + I*iDM[0]
DM_{alpha,beta} = CDM[2] + I*CDM[3]
DM_{beta,alpha} = CDM[2] - I*CDM[3]
DM_{beta,beta} = CDM[1] + I*iDM[1]

Unfortunately, the scfout file contains only CDM[0-3].
Sorry for your inconvenience.

Regards,

TO
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Re: Density matrices for NC DFT ( No.3 )
Date: 2017/06/25 04:18
Name: Daniil

Dear Prof. Ozaki,
Thank you for your answer. So, DM array at line 743 of SCF2File.c corresponds to CDM?

However, I need to obtain the full matrix. Is it possible to modify code to add iDM to scfout?
For example, if global iDM array really corresponds to iDM in your expressions and is available at scfout stage, I could add it to output in SCF2File.c and read it in read_scfout.c in the same way, as the DM array. Is it true, that iDM array is iDM in the above expressions?

Best regards,
Daniil.
メンテ
Re: Density matrices for NC DFT ( No.4 )
Date: 2017/06/25 17:30
Name: T. Ozaki

Hi,

iDM in my previous post is the global array iDM.
Of course, you can modify SCF2File.c depending on your purpose.

Regards,

TO
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Re: Density matrices for NC DFT ( No.5 )
Date: 2017/06/26 03:06
Name: Daniil

Thanks, I'll try.

Is it true that iDM[0] is always of size 2 and fully allocated, even in case of SpinPolarization=Off or On, when DM[0] is of size 1 or 2 respectively?

Best regards,
Daniil.
メンテ
Re: Density matrices for NC DFT ( No.6 )
Date: 2017/06/27 14:21
Name: T. Ozaki

Hi,

> Is it true that iDM[0] is always of size 2 and fully allocated,
> even in case of SpinPolarization=Off or On, when DM[0] is of size 1 or 2 respectively?

Yes, it is.
However, iDM has the meaning only if SpinPolarization=NC.

Regards,

TO
メンテ
Re: Density matrices for NC DFT ( No.7 )
Date: 2017/06/27 22:40
Name: Daniil

Thanks, I managed to do this.

Would you consider adding iDM to the scfout output in the future releases?

Best regards,
Daniil.
メンテ

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