* 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

…yscf#1506)

* 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]>

* Fix multigrid vxc shape bug (pyscf#1356)

* fix multigrid vxc shape

---------

Co-authored-by: Xing Zhang <[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