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- 9 commits
- 60 files changed
- 5 contributors
Commits on Jan 23, 2025
Commits on Feb 13, 2025
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add and iadd for VectorSpaceList (#446)
* implement add and iadd for sparseoperatorlist * review response
Commits on Feb 14, 2025
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Compute the excitation connection between two determinants (#449)
* excitation_connection impl * more test for edge case of norb not covering all electrons * remove norbs
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* fix(?) diis * Change default diis length to pass pytests * review response
Commits on Feb 16, 2025
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Generate truncated hilbert spaces (#448)
* add truncation to hilbert space * ordering * add sanity checks, large test * Missed static cast * review response * review response * add truncated test with sym
Commits on Mar 27, 2025
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Initial work on separating AVAS from ASET (#441)
* Initial work on separating AVAS from ASET * Enable embedding (broken) * Fix issue with orbital update and improve the code * Aset updt (#452) * partial updates to embedding test cases * Updated psi4_integrals.cc to fix fock matrix issues with embedding * Update embedding-1 to -5: modified input.dat files and added updated_output.ref * deleted print statement in orbital_embedding.cc --------- Co-authored-by: Charli Chen <charli@CharliMacbook.local> * Remove files * Push MCSCF Fock matrix to psi4 wavefunction * Cleaned up code * Update forte/pymodule.py Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> * Split aset and avas * Simplify include --------- Co-authored-by: wateriousmelon2333 <zhijian.chen@emory.edu> Co-authored-by: Charli Chen <charli@CharliMacbook.local> Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
4 people authoredMar 27, 2025 -
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Commits on Apr 9, 2025
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Make
forte.overlaprespect argument order (#454)* make overlap respect order or argument * simplify * Add tests, move if outside * Update forte/helpers/math_structures.h Co-authored-by: fevangelista <francesco.evangelista@emory.edu> * Update forte/helpers/math_structures.h Co-authored-by: fevangelista <francesco.evangelista@emory.edu> * change tolerance --------- Co-authored-by: fevangelista <francesco.evangelista@emory.edu>
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