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@kottmanj kottmanj released this 19 Sep 20:55
· 12 commits to master since this release
732a817

Minor convenience changes
Major Performance improvements for wavefunction simulation (without using expecation values)

  • Fix U.export_to("path.png)" syntax
  • Deepcopy gates in __iadd__ of QCircuit (#360)
  • Simulation performance improvements (#359)
  • Only apply keymap if necessary in simulate
  • Simplify comparison and only calculate index bitstring when necessary in from_array
  • Fix numbering_out parameter in initialize_bitstring and remove MSB2LSB/LSB2MSB keymap in from_array
  • Optimize initialize_bitstring
  • Update requirements.txt (no scipy version restriction, issue #361)
  • rdm calculation more flexible (#363)
  • Update version.py

RDM calculations:
calling the rdm function in the quantum chemistry module with evaluate=False gives back a tq.QTensor object
direct evaluation within compute_rdm is however faster (no repetitions in the simulation)

rdm1, rdm2 = mol.compute_rdms(U=U, evaluate=False)

Performance improvements @ohuettenhofer
see the original pr: #359
no syntax changes

Co-authored-by: Oliver Huettenhofer [email protected]
Co-authored-by: Oliver Hüttenhofer [email protected]