EVCont v0.2: Excited states + NAMD + low-rank#5

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Commits on Oct 12, 2023

initialize branch
KAtalar
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Commits on Oct 16, 2023

Excited state gradients - initial implementation
KAtalar
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Commits on Oct 17, 2023

NAC implementation - in testing
KAtalar
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Commits on Oct 20, 2023

Speed of gradient computation for multiple states and NACs
KAtalar
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Commits on Oct 23, 2023

Added comparison and benchmarking between old and new implementation
KAtalar
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Commits on Oct 26, 2023

Commits on Oct 31, 2023

Testing continuation NACs against CASSCF NACs
KAtalar
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Commits on Nov 4, 2023

Orbital contribution to NACs and examples
KAtalar
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Commits on Nov 27, 2023

Commits on Feb 19, 2024

DMRG excited states
Kemal Atalar
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Updated excited states DMRG convergence
Kemal Atalar
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Updated MD convergence utils to new pyscf MD conventions
Kemal Atalar
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Symmetry adapted FCI continuation
Kemal Atalar
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Addition of safe_eigh diagonalization
Kemal Atalar
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Utilities to run and converge NewtonX trajectories with continuation
Kemal Atalar
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Additional features for the NX interface
Kemal Atalar
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Return continuation coefficients
Kemal Atalar
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Predefined path for the model files
Kemal Atalar
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Commits on Mar 19, 2024

Commits on Mar 20, 2024

Updating build instructions
KAtalar
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Commits on Apr 5, 2024

Multistate CAS
KAtalar
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Commits on Apr 10, 2024

On-the-fly construction of the subspace Hamiltonian
KAtalar
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Commits on Apr 15, 2024

OTF Hamiltonian w/out intermediate RDMs
KAtalar
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Commits on Apr 16, 2024

Addition of states without tRDM generation in CAS solver
KAtalar
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Commits on May 1, 2024

HF solver for continuation
KAtalar
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Commits on May 2, 2024

Initiating the low rank implementation of 2-tRDM
KAtalar
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Commits on May 7, 2024

Working low rank eigenvector continuation for ground states
KAtalar
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Commits on May 8, 2024

Treatment of orthogonal states in the cumulant expansion
KAtalar
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Commits on May 10, 2024

Low rank decomposition based on subspace Hamiltonian error
KAtalar
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Commits on May 20, 2024

Commits on Sep 10, 2024

Commits on Sep 18, 2024

Commits on Sep 30, 2024

More efficient implementation of FCI NACs
KAtalar
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Commits on Nov 26, 2024

Commits on Jun 9, 2025

Commits on Jun 10, 2025

Efficiency improvements for low-rank inference (grouping JK builds and using the hermiticity of the Hamiltonian)
KAtalar
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Commits on Jun 24, 2025

Commits on Jul 2, 2025

SVD for low-rank decomposition of non-Hermitian tRDMs in Coulomb grouping
KAtalar
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Commits on Jul 9, 2025

Commits on Jul 10, 2025

Vectorizing low-rank SVD representation of 2-tRDMs for inference
KAtalar
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Commits on Jul 15, 2025

Commits on Jul 16, 2025

Commits on Jul 21, 2025

Commits on Jul 23, 2025

Commits on Jul 30, 2025

Input file and low-rank inference implementations in NX-interface
KAtalar
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Commits on Aug 1, 2025

Initial implementation for diagonal corrections to low-rank inference
KAtalar
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Commits on Aug 27, 2025

Updated inference for diagonal corrections - vectorization + J-only
KAtalar
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Commits on Sep 3, 2025

Diagonal correction inference - SAO basis implementation + corrected AO implementation
KAtalar
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Commits on Sep 9, 2025

Commits on Sep 16, 2025

Merge branch 'namd' of github.com:BoothGroup/evcont into namd
KAtalar
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Commits on Sep 26, 2025

Parallelization of the Fock builds (experimental)
KAtalar
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Commits on Sep 29, 2025

NX interface - SA-CASSCF implementation
KAtalar
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Commits on Oct 8, 2025

Unpacking of vectorized low-rank vectors for appending new states
KAtalar
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Commits on Oct 14, 2025

CAS Continuation - restructuring to avoid saving pyscf objects
KAtalar
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Commits on Oct 21, 2025

Commits on Nov 17, 2025

Commits on Nov 19, 2025

Commits on Nov 21, 2025

Commits on Nov 24, 2025

Active learning: Offloading hamiltonian distance computation to a HPC job + better exception handling in append_to_rdm job submission
KAtalar
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Commits on Dec 31, 2025

Commits on Apr 28, 2026

Clean up of FCI and CAS solvers
KAtalar
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Commits on May 1, 2026

Commits on May 14, 2026

Remove incomplete HF continuation class
KAtalar
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Commits on May 15, 2026