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Integral / cumulant export APIs#429

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brianz98 wants to merge 140 commits intomainevangelistalab/forte:mainfrom eom-dsrgevangelistalab/forte:eom-dsrgCopy head branch name to clipboard

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Commits on Mar 5, 2024

• First commit.

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• Waiting for spin-adaptation.

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• Waiting for Spin-adaptation.

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Commits on Mar 15, 2024

• First ionization. Spin orbital

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Commits on Mar 18, 2024

• Spin-integration. No Cu3.

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Commits on Mar 20, 2024

• Something wrong.

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• Wicked contraction. Spin-orbital.

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• A fast spin-orbital Hbar construction algorithm based on Wick&d.

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• Save.

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• Full effective Hamiltonian.

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• Save.

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• Full hbar for spin orbital DSRG.

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• spin orbital rdms

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• a small bug

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Commits on Jun 7, 2024

• Spin-integrated RDMs.

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Commits on Jun 21, 2024

• Merge branch 'main' of https://github.com/evangelistalab/forte into eom-dsrg

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• Clean-up.

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• add options

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• save

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• merge

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• update from the local

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• dp1

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• WIP 4rdm

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Commits on Sep 12, 2024

• able to compile

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Commits on Sep 13, 2024

• Looks good, I think.

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• Tests pass

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• test rdms

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• save from local

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• Fix compile issues

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• Merge branch 'main' into rdm4

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• Add to_double's

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• Working 4rdm test

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Commits on Sep 20, 2024

• Review response 1

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• oops

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Commits on Sep 21, 2024

• 4-cumulant

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• Merge branch 'main' into rdm4

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• 4-cumulant

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• Various additions to rdm base class

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Commits on Oct 3, 2024

• save

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• merge rdm4 to eom-dsrg

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• print

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• an inefficient way

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• save

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• with ref_relax

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• ref_relax

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• Merge main into eom-dsrg

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• Export SA-MRDSRG ints

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• Degno full for SI

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• Roll back changes made to semicanonicalize

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Commits on Dec 3, 2024

• Re enable spinorbital

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• Re-enable SO cumulants

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• Export scalar energy for de gno

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Commits on Dec 5, 2024

• Mbar option

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Commits on Dec 9, 2024

• override compute_Heff_full

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Commits on Dec 10, 2024

• update_Hbar WIP

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Commits on Dec 11, 2024

• Correct relaxed GNO Hbar

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• skip unrelaxed dipole calculation

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Commits on Dec 17, 2024

• fix spin-orbital rdms and prepare_forte_object

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Commits on Jan 24, 2025

• Export hbar0 in the npz file too, shouldn't break existing niupy code

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• Disable degno full hbar's python api - it complicates the dsrg.py file and is full hbar has all the necessary info to get the de-gno integrals in a simple python function

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• fix c++ side option checking

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Commits on Jan 25, 2025

• Add overloaded function sparse_operator_hamiltonian for ndarray inputs

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• Add all types supported by ndarray

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• oops

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• Overloaded sparse_operator_hamiltonian with templated function

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• Might be neater to do this

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Commits on Jan 28, 2025

• async parallelize apply_op

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• Revert "async parallelize apply_op"

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• async parallelize apply_operator_ functions by splitting the sparsestate

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• Add guard for num_threads == 0

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• Fix an edge-case bug in gradient of transformed Hamiltonians

  

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• SparseState spin2 (#433)

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  2 peopleauthored and

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• SparseHamiltonian to SparseOperator (#430)

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• Fix prepare_forte_objects and a tutorial (#431)

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• Update to use std::format and latest version of catch2 (#432)

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• Turn SRCC codes into a module (#428)

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• Parallelize similarity transformation code (#434)

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• Apply op rewrite (#436)

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• Change license

  

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• Update sparse functions API and tutorials (#437)

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• Add API interface for operator lists and update function call

  

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• Implement new algorithm and fix test cases (#438)

  

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• Expose CI RDMs (#440)

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• Update version

  

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Commits on Feb 5, 2025

• PT2-level Hbar

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• fix tdci

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• Merge branch 'sparse_ham_ndarray' into sparse_parallel

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• first-order Hamiltonian

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• implement add and iadd for sparseoperatorlist

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• Merge branch 'vs_list_add' into sparse_parallel

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• fix(?) diis, add more guards to parallel

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• fix(?) diis

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• Change default diis length to pass pytests

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• Merge branch 'srcc_diis_fix' into sparse_parallel

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• e_freeze

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Commits on Feb 12, 2025

• add truncation to hilbert space

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• add truncation to hilbert space

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• ordering

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• ordering

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• add sanity checks, large test

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• add sanity checks, large test

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• Missed static cast

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• Merge branch 'trunc_hilbert' into sparse_parallel

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Commits on Feb 13, 2025

• review response

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• review response

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• review response

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• Merge branch 'trunc_hilbert' into sparse_parallel

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• Merge branch 'srcc_diis_fix' into sparse_parallel

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• Merge branch 'vs_list_add' into sparse_parallel

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• merge main

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• review response

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• Merge branch 'trunc_hilbert' into sparse_parallel

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• excitation_connection impl

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• excitation_connection impl

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• more test for edge case of norb not covering all electrons

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• remove norbs

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• Merge branch 'exc_conn' into sparse_parallel

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Commits on Feb 16, 2025

• Merge branch 'main' into sparse_parallel

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Commits on Feb 17, 2025

• complex antiherm

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• complex antiherm

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• Add a test that would fail before but passes now

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• impl and test for factexp

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• simplify, avoid division by abs(theta)

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• Merge branch 'complex_antiherm' into sparse_parallel

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• include algorithm

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• merge

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• fix

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• save mo info

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Commits on Feb 18, 2025

• fix tests

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• Merge branch 'eom-dsrg' of https://github.com/evangelistalab/forte into eom-dsrg

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Commits on Feb 19, 2025

• add reverse arg to sparsefactexp

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• add reverse arg to sparsefactexp

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• Update test_sparse_exp.py

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• missed one

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Commits on Feb 21, 2025

• allow idempotent operators for factexp

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• Merge branch 'reverse_factexp' into complex_antiherm

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• update tests

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Commits on Feb 22, 2025

• merge complex_antiherm

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Commits on Feb 24, 2025

• set exp thresholds on the fly

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• Merge branch 'sparse_parallel' into eom-dsrg

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