MORE-ADAPT VQE (Consistent with new refprep conventions.)#265

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hrgrimsl wants to merge 103 commits intoevangelistalab:masterfrom hrgrimsl:more_adapt

+2,256-261

Commits on Feb 16, 2023

Fixed seg fault line
Harper Grimsley
committed

Commits on Jun 20, 2023

Merge branch 'evangelistalab:master' into seg_fault
hrgrimsl
authored

Commits on Jun 23, 2023

working on saving integrals
Harper Grimsley
committed
json stuff
Harper Grimsley
committed

Commits on Jun 26, 2023

saving
Harper Grimsley
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Merge pull request #1 from evangelistalab/master
hrgrimsl
authored

Commits on Jun 27, 2023

sparse matrices, hamiltonian saving
Harper Grimsley
committed
beginning multi state stuff
Harper Grimsley
committed

Commits on Jun 28, 2023

Saving more progress
Harper Grimsley
committed
Gate counting fixed (I think...)
Harper Grimsley
committed
Gate counting fixed (I think...) p2
Harper Grimsley
committed
saving
Harper Grimsley
committed

Commits on Jun 29, 2023

state-averaging works
Harper Grimsley
committed

Commits on Jun 30, 2023

SA test added
Harper Grimsley
committed

Commits on Jul 3, 2023

q_sc_eom
Harper Grimsley
committed
still tweaking
Harper Grimsley
committed

Commits on Jul 5, 2023

Much, much faster SA-ADAPT
Harper Grimsley
committed

Commits on Jul 7, 2023

Excited states, IPEA
Harper Grimsley
committed

Commits on Jul 13, 2023

here
Harper Grimsley
committed
corrections
Harper Grimsley
committed
Dipoles
Harper Grimsley
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Dipole loading
Harper Grimsley
committed
dipole spins fixed
Harper Grimsley
committed

Commits on Jul 14, 2023

Dipoles
Harper Grimsley
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Commits on Jul 17, 2023

misc
Harper Grimsley
committed

Commits on Jul 19, 2023

saving
Harper Grimsley
committed

Commits on Jul 20, 2023

fixed ritz_eigh
Harper Grimsley
committed
Merge branch 'excited_states' of https://github.com/hrgrimsl/qforte into excited_states
Harper Grimsley
committed
improved testing of excited state methods
Harper Grimsley
committed

Commits on Jul 21, 2023

Cleaned up tests
Harper Grimsley
committed

Commits on Jul 25, 2023

Partially completed Ilias changes
Harper Grimsley
committed

Commits on Jul 26, 2023

saving, still fixing
Harper Grimsley
committed

Commits on Jul 28, 2023

debugging
Harper Grimsley
committed

Commits on Aug 1, 2023

even more changes
Harper Grimsley
committed

Commits on Aug 2, 2023

even more saving
Harper Grimsley
committed

Commits on Aug 3, 2023

debugging
Harper Grimsley
committed
Finally fixed?
Harper Grimsley
committed

Commits on Aug 4, 2023

Fixed indexing issue in test_sa_adapt_vqe

Harper Grimsley
authored and
Harper Grimsley
committed

Commits on Aug 7, 2023

removed print statement
Harper Grimsley
committed
added kwarg to freeze specific irreps in psi
Harper Grimsley
committed
fixed psi4 frozen_uocc
Harper Grimsley
committed
removed unnecessary dependency in a test
Harper Grimsley
committed
broke adapter, fixed adapter

Harper Grimsley
authored and
Harper Grimsley
committed
Fixed spin-orbital convention on symmetry saving

Harper Grimsley
authored and
Harper Grimsley
committed

Commits on Aug 14, 2023

updating
Harper Grimsley
committed

Commits on Aug 24, 2023

fixed a test
Harper Grimsley
committed
fixed test
Harper Grimsley
committed

Commits on Sep 11, 2023

Merge branch 'master' of https://github.com/evangelistalab/qforte into excited_states
Harper Grimsley
committed

Commits on Sep 12, 2023

scf_docc kwarg
Harper Grimsley
committed

Commits on Sep 15, 2023

Added saving/loading of hf_reference for non-Aufbau situations
Harper Grimsley
committed

Commits on Sep 21, 2023

no_reorient
Harper Grimsley
committed

Commits on Sep 22, 2023

Merge remote-tracking branch 'upstream/master' into excited_states
Harper Grimsley
committed
loosening tests
Harper Grimsley
committed

Commits on Sep 25, 2023

looser testing
Harper Grimsley
committed

Commits on Sep 26, 2023

Made ADAPT able to be setup with no iterations
Harper Grimsley
committed
fixed last commit
Harper Grimsley
committed

Commits on Sep 28, 2023

fixed?
Harper Grimsley
committed
Fixed
Harper Grimsley
committed

Commits on Oct 31, 2023

SA CIS
Harper Grimsley
committed
Fixed test
Harper Grimsley
committed

Commits on Nov 8, 2023

exit sa_cis
Harper Grimsley
committed
spin check fixed
Harper Grimsley
committed

Commits on Dec 6, 2023

casscf
Harper Grimsley
committed

Commits on Dec 11, 2023

CASSCF working
Harper Grimsley
committed
Fixed everything I broke along the way
Harper Grimsley
committed

Commits on Dec 12, 2023

fixed psi4 import?

Harper Grimsley
authored and
Harper Grimsley
committed
conda

Harper Grimsley
authored and
Harper Grimsley
committed

Commits on Dec 13, 2023

Tests would be nice but apparently works
Harper Grimsley
committed

Commits on Dec 28, 2023

load tamps

Harper Grimsley
authored and
Harper Grimsley
committed
tamps

Harper Grimsley
authored and
Harper Grimsley
committed

Commits on Dec 29, 2023

tests passing

Harper Grimsley
authored and
Harper Grimsley
committed
Merge branch 'excited_state_temp' of https://github.com/hrgrimsl/qforte into excited_states

Harper Grimsley
authored and
Harper Grimsley
committed

Commits on Jan 24, 2024

scf_docc
Harper Grimsley
committed
fixed tests
Harper Grimsley
committed

Commits on Jan 26, 2024

tracking diagonalized energies
Harper Grimsley
committed

Commits on Jan 27, 2024

stuff

Harper Grimsley
authored and
Harper Grimsley
committed

Commits on Jan 29, 2024

printing
Harper Grimsley
committed

Commits on Feb 1, 2024

stuff
Harper Grimsley
committed

Commits on Feb 27, 2024

flush
Harper Grimsley
committed

Commits on Mar 21, 2024

manifold stuff
Harper Grimsley
committed

Commits on Apr 23, 2024

fixed yaml?
Harper Grimsley
committed
yaml
Harper Grimsley
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the work must flow
Harper Grimsley
committed
pulled
Harper Grimsley
committed

Commits on Apr 30, 2024

Removed cH
Harper Grimsley
committed

Commits on Jul 10, 2024

Accounting for Jonathans changes
Harper Grimsley
committed
black
Harper Grimsley
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downgraded black
Harper Grimsley
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removed Uprep
Harper Grimsley
committed

Commits on Jul 12, 2024

tests passing
Harper Grimsley
committed
black
Harper Grimsley
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black old version
Harper Grimsley
committed
removed print
Harper Grimsley
committed
tweaks
Harper Grimsley
committed
black
Harper Grimsley
committed
needs more robust testing for sa_adapt but I think it is working again
Harper Grimsley
committed

Commits on Jul 15, 2024

black
Harper Grimsley
committed
fixed indent that I think black messed up somehow
Harper Grimsley
committed
adding more comprehensive more_adapt testing
Harper Grimsley
committed

Commits on Jul 16, 2024

smaller beh2 test, fixed diag energy printing
Harper Grimsley
committed
black
Harper Grimsley
committed

Commits on Jul 17, 2024

cleaning psi4 quick fix
Harper Grimsley
committed
cleaning psi4 quick fix
Harper Grimsley
committed