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Excited states#219

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hrgrimsl wants to merge 100 commits intoevangelistalab:masterevangelistalab/qforte:masterfrom hrgrimsl:excited_stateshrgrimsl/qforte:excited_statesCopy head branch name to clipboard

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Commits

Commits on Feb 16, 2023

• Fixed seg fault line

  

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  6bbaeae

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Commits on Jun 20, 2023

• Merge branch 'evangelistalab:master' into seg_fault

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  8e2e86b

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Commits on Jun 23, 2023

• working on saving integrals

  

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• json stuff

  

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Commits on Jun 26, 2023

• saving

  

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• Merge pull request #1 from evangelistalab/master

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Commits on Jun 27, 2023

• sparse matrices, hamiltonian saving

  

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• beginning multi state stuff

  

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Commits on Jun 28, 2023

• Saving more progress

  

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• Gate counting fixed (I think...)

  

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• Gate counting fixed (I think...) p2

  

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• saving

  

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  c3f5735

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Commits on Jun 29, 2023

• state-averaging works

  

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Commits on Jun 30, 2023

• SA test added

  

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Commits on Jul 3, 2023

• q_sc_eom

  

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• still tweaking

  

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  735efd7

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Commits on Jul 5, 2023

• Much, much faster SA-ADAPT

  

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Commits on Jul 7, 2023

• Excited states, IPEA

  

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Commits on Jul 13, 2023

• here

  

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• corrections

  

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• Dipoles

  

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• Dipole loading

  

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• dipole spins fixed

  

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Commits on Jul 14, 2023

• Dipoles

  

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Commits on Jul 17, 2023

• misc

  

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Commits on Jul 19, 2023

• saving

  

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Commits on Jul 20, 2023

• fixed ritz_eigh

  

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  63581c8

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• Merge branch 'excited_states' of https://github.com/hrgrimsl/qforte into excited_states

  

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• improved testing of excited state methods

  

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Commits on Jul 21, 2023

• Cleaned up tests

  

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Commits on Jul 25, 2023

• Partially completed Ilias changes

  

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Commits on Jul 26, 2023

• saving, still fixing

  

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Commits on Jul 28, 2023

• debugging

  

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Commits on Aug 1, 2023

• even more changes

  

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  b5bd453

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Commits on Aug 2, 2023

• even more saving

  

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  e1d2736

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Commits on Aug 3, 2023

• debugging

  

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  965379b

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• Finally fixed?

  

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  5c852ef

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Commits on Aug 4, 2023

• Fixed indexing issue in test_sa_adapt_vqe

  

  Harper Grimsley

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Commits on Aug 7, 2023

• removed print statement

  

  Harper Grimsley

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  0ae90ba

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• added kwarg to freeze specific irreps in psi

  

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  49a8444

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• fixed psi4 frozen_uocc

  

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  9e3894f

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• removed unnecessary dependency in a test

  

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  0983ebf

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• broke adapter, fixed adapter

  

  Harper Grimsley

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  8aa664d

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• Fixed spin-orbital convention on symmetry saving

  

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  cbc11e4

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Commits on Aug 14, 2023

• updating

  

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  73fdd85

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Commits on Aug 24, 2023

• fixed a test

  

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  f48f7b3

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• fixed test

  

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  f084239

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Commits on Sep 11, 2023

• Merge branch 'master' of https://github.com/evangelistalab/qforte into excited_states

  

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Commits on Sep 12, 2023

• scf_docc kwarg

  

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Commits on Sep 15, 2023

• Added saving/loading of hf_reference for non-Aufbau situations

  

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Commits on Sep 21, 2023

• no_reorient

  

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Commits on Sep 22, 2023

• Merge remote-tracking branch 'upstream/master' into excited_states

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• loosening tests

  

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Commits on Sep 25, 2023

• looser testing

  

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  01ac3b1

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Commits on Sep 26, 2023

• Made ADAPT able to be setup with no iterations

  

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  5b62a61

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• fixed last commit

  

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Commits on Sep 28, 2023

• fixed?

  

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  14a155a

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• Fixed

  

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  5c4114b

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Commits on Oct 31, 2023

• SA CIS

  

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• Fixed test

  

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Commits on Nov 8, 2023

• exit sa_cis

  

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  bfb3665

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• spin check fixed

  

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  92e14c9

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Commits on Dec 6, 2023

• casscf

  

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Commits on Dec 11, 2023

• CASSCF working

  

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  40e1c83

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• Fixed everything I broke along the way

  

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  2c02c19

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Commits on Dec 12, 2023

• fixed psi4 import?

  

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  7e20556

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• conda

  

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  4db20e5

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Commits on Dec 13, 2023

• Tests would be nice but apparently works

  

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  9b1cc3f

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Commits on Dec 28, 2023

• load tamps

  

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• tamps

  

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  358533f

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Commits on Dec 29, 2023

• tests passing

  

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  e623115

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• Merge branch 'excited_state_temp' of https://github.com/hrgrimsl/qforte into excited_states

  

  Harper Grimsley

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  a017027

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Commits on Jan 24, 2024

• scf_docc

  

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  53ce822

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• fixed tests

  

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  93c2c01

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Commits on Jan 26, 2024

• tracking diagonalized energies

  

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Commits on Jan 27, 2024

• stuff

  

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Commits on Jan 29, 2024

• printing

  

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Commits on Feb 1, 2024

• stuff

  

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  a82df8e

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Commits on Feb 27, 2024

• flush

  

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Commits on Mar 21, 2024

• manifold stuff

  

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  684f818

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Commits on Apr 23, 2024

• fixed yaml?

  

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  78f703a

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• yaml

  

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  20d2d9f

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• the work must flow

  

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  29e0b54

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• pulled

  

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  6f3ac4b

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Commits on Apr 30, 2024

• Removed cH

  

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Commits on May 6, 2024

• gibbs stuff

  

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• here

  

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Commits on May 7, 2024

• here

  

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• :(

  

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Commits on May 8, 2024

• Gibbs ADAPT

  

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• here

  

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  d7d3229

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Commits on May 9, 2024

• gradient structure fixed, need to fix grads themselves

  

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• gradient structure fixed, need to fix grads themselves

  

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  3984c35

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Commits on Jun 3, 2024

• gibbs work

  

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  cdf6af6

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Commits on Jun 4, 2024

• fixed yaml?

  

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• here

  

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• Merged?

  

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• here

  

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• here

  

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Commits on Jul 8, 2024

• accepting changes

  

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