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DSRG-MRPT2 PySCF implementation#1

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brianz98 wants to merge 87 commits intomasterevangelistalab/pyscf:masterfrom dsrg-mrptevangelistalab/pyscf:dsrg-mrptCopy head branch name to clipboard

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Commits

Commits on Sep 18, 2023

• Initial commit

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  a2a452b

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• Merge branch 'pyscf:master' into dsrg-mrpt

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• Infrastructure work

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Commits on Sep 20, 2023

• Shuhang Li: State-specific spin-adapted DSRG-MRPT2

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Commits on Sep 22, 2023

• Working SF-DSRG-MRPT2 with no bells and whistles.

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Commits on Sep 23, 2023

• Remove DSRG.py

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Commits on Sep 24, 2023

• Modify test case to use mc2step, add asserts

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• Enable state-averaging.

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• Enable density fitting and batching.

  shuhangli98

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• Merge branch 'dsrg-mrpt' of https://github.com/evangelistalab/pyscf into dsrg-mrpt

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Commits on Oct 1, 2023

• Small changes

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Commits on Oct 2, 2023

• Implement partial relaxation

  brianz98

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Commits on Oct 3, 2023

• Fix a few contractions, complete code for partial ref relaxation.

  brianz98

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• Add state averaing to ref relaxation, remove the 'root' class argument as we're inferring that from the mc object.

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• Small bugfix for SA, standardize einsums.

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• Code cleanup, preparation for iterative ref relaxation.

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Commits on Oct 5, 2023

• Density fitting for state-averaging

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• Merge branch 'dsrg-mrpt' of https://github.com/evangelistalab/pyscf into dsrg-mrpt

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• The V has been changed from ndarray to dictionary for direct computation.

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Commits on Oct 6, 2023

• Implement iterative relaxation, new N2 test.

  brianz98

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• Set appropriate state averaging parameters automatically, return the right number of SA states.

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• Change SA warning to error, minor formatting.

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Commits on Oct 8, 2023

• Implement .density_fit() method for DSRG

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Commits on Nov 17, 2023

• Fix reference relaxation for high spin

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Commits on Nov 21, 2023

• Einsum optimize

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Commits on May 27, 2024

• Merge origin/master into dsrg-mrpt

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Commits on Jun 4, 2024

• Move tests to dedicated test file

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• Optimize canonicalize

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• More opt

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• More opt

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Commits on Jun 5, 2024

• Optimize T2 build

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• Optimize T1 build

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• Fix race condition

  brianz98

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• Optimize load balanacing for omp

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• Optimize DF loops

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• Optimize renormalize F/V

  brianz98

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• Clean up

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Commits on Jun 7, 2024

• some forte results

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• add forte results

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Commits on Jun 10, 2024

• Fix relaxation fci solver

  brianz98

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• All tests now validated with Forte and pass

  brianz98

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Commits on Jun 19, 2024

• Merge remote-tracking branch 'origin' into dsrg-mrpt

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Commits on Jun 23, 2024

• Merge remote-tracking branch 'pyscf/master' into dsrg-mrpt

  shuhangli98

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Commits on Jul 8, 2024

• Merge branch 'master' into dsrg-mrpt

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Commits on Jul 12, 2024

• Merge branch 'master' into dsrg-mrpt

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Commits on Jul 22, 2024

• Merge branch 'master' into dsrg-mrpt

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Commits on Jul 30, 2024

• Merge branch 'master' into dsrg-mrpt

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Commits on Sep 7, 2024

• Fix bug in GHF-X2C dipole function (pyscf#2396)

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• Fix FCI wfn symmetry validation code for Dooh symmetry (fix pyscf#2383)

  sunqm

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Commits on Sep 11, 2024

• Merge branch 'master' into dsrg-mrpt

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Commits on Sep 18, 2024

• fix SymAdaptedGHF.eig for complex orbitals

  

  hczhai

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Commits on Sep 24, 2024

• add int1e_ovlp for fcidump to scf

  

  hczhai

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Commits on Sep 26, 2024

• The missing quadrature adjustment in treutler_ahlrichs radial grids (pyscf#2186)

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• Updates for DF auxiliary basis generation (pyscf#2285)

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  susilehtola

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• Release 2.7 (pyscf#2407)

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Commits on Oct 11, 2024

• Merge branch 'master' into dsrg-mrpt

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• add link to news page

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Commits on Oct 12, 2024

• Merge pull request pyscf#2462 from fishjojo/news

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Commits on Oct 19, 2024

• Fix an error in the native interface to the Basis Set Exchange

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  susilehtola

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• integral screening for gaunt and breit term (pyscf#2437)

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• fix uccsd failing for empty active space

  

  fishjojo

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Commits on Oct 27, 2024

• add ccpy extension

  

  fishjojo

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  sunqm

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• Improve error message for ao2mo module (fix pyscf#2473)

  sunqm

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• Update 09-band_ase.py

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• Fix compiling issues. Remove the non-standard ffsll function (pyscf#2449)

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  sunqm

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Commits on Oct 30, 2024

• Update test tolerances (pyscf#2482)

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• Adds COSMO-RS functionality (pyscf#2480)

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Commits on Nov 2, 2024

• SCFWithSolvent.get_fock no longer requires specifying dm as keyword argument

  

  kvkarandashev

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Commits on Nov 4, 2024

• refactor dfmp2 & rpa (pyscf#2418)

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  hongzhouye

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• Fixes calculating exchange integrals when only_dfj=True, issue pyscf#2456 (pyscf#2457)

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Commits on Nov 7, 2024

• Update 04-input_basis.py

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  steto123

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Commits on Nov 9, 2024

• Add minimally augmented basis sets

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  2 peopleauthored and

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• Fix dump_chk in UCASSCF (fix pyscf#2432)

  sunqm

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• Integer overflow due to the type casting issue in numpy-2.0 (fix pyscf#2481)

  sunqm

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• Periodic stability analysis update to match with molecular version

  

  ethanvo

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  sunqm

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• Fix: add missing conj() to t2 amps in init_amps of gccsd and uccsd routines (pyscf#2501)

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Commits on Nov 10, 2024

• fix mp2 compile errors (pyscf#2511)

  chillenb

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• limit effects of NumPy 2 type promotion

  

  chillenb

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• Add functions to read and write Cell geometry including lattice vectors (pyscf#2505)

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  tberkel

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• Parallel in-place matrix transposition and scaling (pyscf#2507)

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  chillenb

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• Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods

  

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Commits on Nov 16, 2024

• Fix iterative damping error (pyscf#2524)

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Commits on Nov 18, 2024

• Update the blacklist of dispersion correction

  

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Commits on Nov 25, 2024

• some lightweight array helper functions (pyscf#2515)

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• Fix biased implementation for the becke radi method (pyscf#2499)

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  tvogels

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• Verify Examples (pyscf#2379)

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Commits on Dec 1, 2024

• Merge branch 'master' into dsrg-mrpt

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