evangelistalab / forte

http://www.evangelistalab.org
GNU Lesser General Public License v3.0
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PySCF interface for Forte #371

Closed brianz98 closed 4 months ago

brianz98 commented 10 months ago

Description

This PR creates a new PySCF interface for (MC)SCF reference wfns, integrals, RDMs, etc.

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shuhangli98 commented 6 months ago

Two problems

  1. It appears that Psi4 has changed, and both FCIDUMP and PYSCF integrals are now broken. Commit 141fcf2 is still fine.
  2. Only spin-integrated DSRG can be used. The spin-adaptation code is causing a psi4 segmentation error.
fevangelista commented 5 months ago

@shuhangli98 and @brianz98: Can you please pull the latest version of Forte and adapt this PR to it?

fevangelista commented 5 months ago

There is a conflict with the forte/register_forte_options.py file. I can fix that when merging the PR. On my computer this is what I get when I run the test case:

!----------------------------------------------------------------------------------!
!                                                                                  !
!  Forte: the object (<pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF object at         !
!     0x11d3c8d50>) is not supported. Use CASCI or SCF.                            !
!                                                                                  !
!----------------------------------------------------------------------------------!
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fevangelista commented 4 months ago

This is a very nice addition to the code. Thanks for making this PR!