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DMRG density to wavefunction #2570

Merged
merged 2 commits into from
May 17, 2022
Merged

DMRG density to wavefunction #2570

merged 2 commits into from
May 17, 2022

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JonathonMisiewicz
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Description

DMRG density to wavefunction. Closes #2558.

Todos

  • DMRG density on wavefunction
  • Experimental alpha and beta density fields are combined.

Questions

  • Suggestions on how to test this? The best idea I've got is comparing an FCI and a DMRG density.

Checklist

  • chemps2 tests pass
  • eom tests pass

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added api Involves the Psi4 API. How do users access "stuff"? external-interface For issues about interfaces with external programs: ADCC, CheMPS2, GDMA, MRCC... labels May 7, 2022
@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.6 milestone May 7, 2022
loriab
loriab approved these changes May 11, 2022
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@loriab loriab left a comment

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lgtm! No testing suggestions, I'm afraid.

zachglick
zachglick approved these changes May 11, 2022
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psi4/src/psi4/libmints/wavefunction.h Outdated Show resolved Hide resolved
@JonathonMisiewicz @zachglick
Update psi4/src/psi4/libmints/wavefunction.h
80056d9 
Co-authored-by: Zach Glick <glickzachary@gmail.com>
@maxscheurer maxscheurer merged commit 9c4e7b8 into psi4:master May 17, 2022
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@loriab loriab loriab approved these changes

@maxscheurer maxscheurer maxscheurer approved these changes

@zachglick zachglick zachglick approved these changes

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api Involves the Psi4 API. How do users access "stuff"? external-interface For issues about interfaces with external programs: ADCC, CheMPS2, GDMA, MRCC...
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DMRG Density to Wavefunction
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@JonathonMisiewicz @loriab @maxscheurer @zachglick