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#1 2019-10-28 15:26:38
- Sarah
- Member
- Registered: 2016-08-01
- Posts: 40
[SOLVED] one-electron density matrices
Dear Molcas Team,
Is there a way to print the one-electron density matrices using OpenMolcas or Molcas?
Thank you,
Sarah
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#2 2019-10-28 15:47:26
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: [SOLVED] one-electron density matrices
In RASSCF, if you compile with HDF5 support, they will be written to the rasscf.h5 file.
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#3 2019-10-28 16:10:28
- Sarah
- Member
- Registered: 2016-08-01
- Posts: 40
Re: [SOLVED] one-electron density matrices
Dear Ignacio,
Thank you, OpenMolcas generated the *.rasscf.h5 file but it is not in a human-readable format. How can I extract the one-electron density matrices from the *.rasscf.h5 file?
Best,
Sarah
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#4 2019-10-28 16:20:48
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: [SOLVED] one-electron density matrices
The HDF5 format is standardized, there are several tools available to work with these files. You can e.g. read them in a python script using the h5py module. You can also open them directly with hdfview, or convert to text with h5dump.
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#5 2019-10-30 16:00:44
- Sarah
- Member
- Registered: 2016-08-01
- Posts: 40
Re: [SOLVED] one-electron density matrices
Thanks! problem solved!
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