Scope of calculations with external magnetic fields

[Sushant Kumar Behera]

Hello DIRAC experts,

I want to make a calculation in presence of external magnetic field. I tried and found that with using .BSS module. I tried with this module, but got error that "Prompt "  .BSS " not recognized for **HAMILTONIAN.

 *       input keywords
 ======================
     .PRINT
     .ONESYS
     .OPERAT
     .GAUNT
     .LVCORR
     .LVNEW
     .SOLVEN
     .FREEPJ
     .VEXTPJ
     .URKBAL
     .NOSMLV
     .LEVY-L
     .SPINFR
     .ZORA
     .SMLV1C
     .ALDA
     .DFT
     .HFXFAC
     .SCQSET
     .ONECNV
     .ONECAP
     .SPINF2
     .NOSPIN
     .USE_DF
     .INTFLG
     .BSS

     .HFXMU

I can see the module .BBS and .BSS4 are listed among the input keywords. Please suggest whether I am approaching in a wrong way.

Thank you very much.

[Hans Jørgen Aagaard Jensen]

Hi

 

1. .BSS is a 2c Hamiltonian model and not related to magnetic fields
2. Your .BSS keyword is not recognized because no blanks are allowed before a keyword
3. Finally, Dirac cannot do finite field for magnetic fields. Dirac can calculate several magnetic properties using response theory. If you want to do a finite field calculation for a magnetic field I suggest you check out the ReSpect program.

 

Best regards Hans Jørgen.

 

Fra: <dirac...@googlegroups.com> på vegne af Sushant Kumar Behera <sushantku...@unipv.it>
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Dato: fredag den 25. oktober 2024 kl. 12.21
Til: dirac-users <dirac...@googlegroups.com>
Emne: [dirac-users] Scope of calculations with external magnetic fields

 

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[Sushant Kumar Behera]

Hi,

Thank you very much. I will have a look into it.

Best regards

Sushant

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/67CF64D4-8776-4CD7-980A-BBEB010EC910%40sdu.dk.

[Sushant Kumar Behera]

Hi,

In the same line, I am curious to know whether we can make a calculation in presence of external electric field using DIRAC code. Please suggest.

Best reegards,

Sushant

[Hans Jørgen Aagaard Jensen]

Yes, no problem.

 

For example, for an external electric field of 0.01 a.u. in the x direction, include this in the input file:

 

**HAMILTONIAN

.OPERATOR

XDIPLEN

COMFACTOR

+0.01

 

Best regards, Hans Jørgen.

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/86e847ee-7c33-4d5e-b7da-fd6c24ee6e7cn%40googlegroups.com.

[Miroslav Iliaš]

Hello,

there is a dedicated tutorial for this https://diracprogram.org/doc/master/tutorials/properties/dipmom-polariz.html 

Miro

[Sushant Kumar Behera]

Thank you very much. I guess it could be -0.01 for the reverse field direction along the x-axis field. I am wondering whether I could get transmission function values. 

Best,

Sushant 

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/71BDA7E0-06A2-4087-803A-4FCCC0408940%40sdu.dk.