Molcas Forum

aws

Member

Registered: 2023-05-01

Posts: 2

Dyson Orbs, molden, and rassi h5 for g+ angular momentum

Hi Everybody,

I'm trying to generate Dyson orbitals for a system with angular momentum larger than g, so a molden file will not be produced by OpenMolcas. While I know we can use Pegamoid to visualize orbitals via the h5 files, the rassi.h5 does not seem to have the Dyson orbital. Instead it has three sets of orbitals (which all appear to me to be identical), State Average, and Root 1 and Root 2 (for my use case).

Is it possible to obtain the spin-free (or SO) Dyson orbital for visualization and post-processing from the rassi.h5 file? Or some other way?

Thanks for all of the hard work on the software and the support. An example input is below.

Best,
Anthony

&GATEWAY
Coord
3
Comment
Ni     0.0     0.0     0.0
O      0.     0.    1.620000
O      0.     0.   -1.620000
Basis=ANO-RCC-VQZP
Group=C1
&SEWARD

&RASSCF
Charge = 0
Spin = 1
inactive = 13
RAS2 = 12
&CASPT2
Maxiter=60
Frozen = 0

>COPY  $Project.JobIph  JOB001

&RASSCF
Charge = -1
Spin = 2
inactive = 13
RAS2 = 12
&CASPT2
Maxiter=60
Frozen = 0

>COPY  $Project.JobIph  JOB002

&RASSI
  spinorbit
  Dyson
  DysExport
  3 3

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: Dyson Orbs, molden, and rassi h5 for g+ angular momentum

There seems to be a "DysOrb" file defined, but it's never used in the code. Perhaps someone who worked on Dyson orbitals will read this and reply...

aws

Member

Registered: 2023-05-01

Posts: 2

Re: Dyson Orbs, molden, and rassi h5 for g+ angular momentum

Thanks Ignacio.

It appears that preparing the Dyson orbitals for molden output requires some special care with respect to symmetry compared to a typical orbital, when comparing molden_dysorb.F90 and molden_interface.F90 in prop_util. Otherwise I would try to extract them myself to the rassi.h5, but it appears somewhat complicated.

Would this be more appropriate as a feature request on GitLab?

Best,
Anthony

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: Dyson Orbs, molden, and rassi h5 for g+ angular momentum

Sure. I believe it would be easier to actually write the .DysOrb file(s). Those should be immediately readable with Pegamoid, while adding the data to the .h5 file would still require changes in Pegamoid.