Merge pyscf upstream #3
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* Fix issue pyscf#1574 * typo
* Fix dimension error for 3c2e integrals * Update conda build jobs * Release 2.2.0
* Fix gradients and hessian for density fitting DFT with RSH functionals * Add range_coulomb context for pbc.df modules
* Backslashes are not recognized and flake8 will fail under new versions
* Add mo-based K-build * fix mdf bug & 0D bug * support mo-tagged dm --------- Co-authored-by: hongzhouye <>
* Backward compatibility for class CDERIArray (fix issue pyscf#1451) * Fix CDERIArray for reading old data format * Check dimension
* Read cubefile xs, ys, zs correctly * Read cubefile nx and use that to calculate xs (y and z as well) * Fix issue pyscf#1531 * Read cubefile xs, ys, zs correctly * Read cubefile nx and use that to calculate xs (y and z as well) * Fix issue pyscf#1531 * Add import Cell * import Cell in read function * swap order of nx and xs * add reading of box information * read function now reads box from cubefile * remove trailing whitespaces * Add tests * Solve conflicts * Update cubegen tests --------- Co-authored-by: Till Hanke <[email protected]> Co-authored-by: Qiming Sun <[email protected]>
* implements ao2mo from scalar ao integrals to complex ghf orbital or spinors * Add tests and bugfixes --------- Co-authored-by: Qiming Sun <[email protected]>
…f#1638) Improves DIIS numerical stability (issue pyscf#1524)
* Adds support for UCISD with density fitting * Allows RCISD with df in ci.__init__ * Remove trailing whitespaces * Removes unnecessary import
* MAINT: Format gradient norm in printout * MAINT: Modify format strings for pretty print number alingment * MAINT: Pretty printing for the mcscf module * MAINT: Eliminate spaces in AO labels
* libxc.parse_xc memoization * Fix overwritten for lru cached results * Fix df-hessian for wb97 functional * Improves hybrid functional checks * undefined variable
* Updates github action configs * Update conda release scripts * Fix conda build recipe and release pipeline * Update conda recipe * Missing conda build config file
…valuation (pyscf#1635) * lo/boys: Use same centers for r2 and r integrals, fix charge center evaluation * Update localized orbitals tests * lo/boys: Remove factor 2 from <r>^2 in cost_function --------- Co-authored-by: Qiming Sun <[email protected]>
* Initial implementation of GF-CCSD * Bug fixes * Fix contractions, late contraction for ket * Nuke old functions * Clean comments, appease flake8 * Adds GFCCSD to __init__.py * Change to amplitude passing * Fix to sign, niter argument and some logging * Adds tests for GFCCSD * Adds tests for density fitting * Adds simple GF-CCSD example * Adds more examples * Update examples and refs * Small comment in example 52 * Renames ipccsd and eaccsd to ipgfccsd and eagfccsd * Moment input example now uses HF and AGF2 moments * Adds example of transformation to self-energy * Small changes to examples * Adds explicit ket routines * Fix function name * Changes name of solver to MomGFCCSD * Fix class name in some docstrings --------- Co-authored-by: George Booth <[email protected]>
* Check the number of roots during davidson diagonalization (fix issue pyscf#1447) * Fix initial value of e in davidson1 * Fix davidson solver * Fix davidson solver for diagonal matrix (issue pyscf#1362) * Update cisd default level_shift * Update tests for linalg_helper.py
* More checks for groupname * Fix cderi dataset name conflicts (issue pyscf#768) * Add tests
* clean up pbc TDDFT classes (fix issue pyscf#1315) * Allow nto analysis in pbc tddft * Update example
* Cleanup logging messages for SACASSCF module * Update tests
* Update examples * Update fci tests
pyscf#1670) * scaling factor of frequency integration grid as input parameter in RPA calculations * default values for nw and x0 in kernel
* Add low-level interface to Basis Set Exchange * Include examples on how to print out version data and basis set references * Use basis-set-exchange as the last option for basis parser * Fix df.make_auxbasis * Fix lint error --------- Co-authored-by: Qiming Sun <[email protected]>
* Example of custom pbc-gdf and other cleanups * Update example dft/24-define_xc_functional: add fxc functional
* Update nlc parser for molecular dft * Refactor nlc for gradients * Fix bug in nlc_coeff parser and change nlc_coeff API * check NLC in PBC DFT
* codecov was removed from pypi * Re-enable codecov action
* Update interface of geomeTRIC library to support initial hessian * Fix bug in MP2 gradients scanner
* Fix density-fitting GHF * Update tests
Creates github sponsors button
* Optimize direct_spin1_symm and direct_spin1_cyl_sym * Optimize fcivec size for spin1_symm solvers * Update relevant mcscf modules * Add example for fci-cyl-sym solver * Optimize direct_spin1_cyl_sym * fix * Add tests for FCI-ep * Disable fix_spin for FCI of UHF orbitals * FCI initial guess may introduce problematic states * Add timer for fci (issue pyscf#1562) * Restore fci.direct_spin1 initial guess treatment
* SACASSCF grad fcasscf right nelecas one of the fcisolver refactors exposed that the fcasscf object wasn't keeping track of nelecas properly * Add some docstring because why not --------- Co-authored-by: Matthew R Hermes <[email protected]>
* MAINT: Pass atom_symbol in all calls to ecp.core_configuration * BUG: Pass pure atom_symbol to ecp.core_configuration * MAINT: Adapt minao and atom initial guess to f-in-core ECPs * MAINT: Add newline for the atom initial guess to visually separate the actual calculation * MAINT: Add test for f-in-core ECP * Update test_ecp.py --------- Co-authored-by: Qiming Sun <[email protected]>
* Handle HYB_LDA_XC in xc_parser * Cleanup dft.gen_grid
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