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Serializing Wavefunctions #887

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dgasmith opened this Issue Dec 17, 2017 · 3 comments

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dgasmith commented Dec 17, 2017

It would be very handy to have the ability to read/write entire Wavefunctions. We do this somewhat awkwardly for the SCF read guess functionality on this line.

Some issues and solutions:

  • Serializing basis sets could be problematic. Saving the Python dictionary representation of the basis is the likely solution see here to get started.
  • Molecule can be serialized to/from a string (future JSON) core.Molecule.create_molecule_from_string(mol_string).
  • Initializing a new Wavefunction could be done with a long signature call that looks something like Wavefunction(std::map<str::string, SharedMatrix>, std::map<str::string, SharedVector>, std::map<str::string, Dimension>, .... This could help reduce the number of inputs required. Curious if anyone has suggestions to simplify the population of private data.

Use cases:

  • Write our RHF wavefunction, read in for many post-SCF methods.
  • Save initial guesses for tricky to converge molecules.

@dgasmith dgasmith added this to the Psi4 1.2 milestone Dec 17, 2017

@dgasmith dgasmith modified the milestones: Psi4 1.2, Psi4 1.3 Apr 13, 2018

@loriab loriab added the mugworthy label Jul 30, 2018

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dgasmith commented Oct 14, 2018

As a note I need this for another project, I will probably work on it during Psi con if not completed by then.

This is a very easy PR and a great way to get started in Psi4. I can describe each step involved for those who are interested!

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zachglick commented Oct 15, 2018

Unless there are other volunteers, I would be happy to work on this

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dgasmith commented Oct 15, 2018

Excellent! I have thought up a few ways to do this, send me a DM on Slack if you want to chat or just go for it if you wish.

@zachglick zachglick referenced this issue Oct 22, 2018

Merged

Serialize Wavefunction #1304

7 of 11 tasks complete

@loriab loriab closed this in #1304 Nov 9, 2018

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