Pyscf

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* Added
- Basis selector '' to load basis from a file
- Native version of DF-MP2 for RHF and UHF references
- Cholesky orbitals as the initial guess for iterative orbital localization.
- FNOCCSD
- SCS-DF-MP2
- Relaxed RHF-DF-MP2 density
- int1e_grids function to compute Coulomb integrals for a list of grids
- GDF-KMP2
- Custom Hamiltonian for UHF
- Natural Orbitals for DFCASCI and DFCASSCF with approximate CI solvers
- slow and fast QCISD and QCISD(T) for restricted refs
* Improved
- Pacakge layout, static checks, and code releasement pipeline.
Certain features were removed from core modules, including: cornell_shci,
dftd3, dmrgscf, doci, fciqmcscf, icmpspt, mbd, Molpro2Pyscf, mpicc, nao,
semiempirical, shciscf, tblis, prop/efg, prop/esr, prop/freq, prop/gtensor,
prop/hfc, prop/magnetizability, prop/nmr, prop/nsr, prop/polarizability,
prop/rotational_gtensor, prop/ssc, prop/zfs
- Compatibility improvements for Python 3.6 and newer
- Compatibility improvements for h5py 3.0 and newer
- Online documentation (https://pyscf.org/user.html)
- Upgrade Libxc to 5.1.7
- FCIDUMP interface to include ECP scalar contribution
- DMRG interface
- Ghost atoms in IAO/IBO
- PBC-GDF auxiliary basis treatment with nonzero drop_eta
- pivoted Cholesky factorization
- Support high angular momentum in GTO basis (up to l=15)
- Make Exact FF GW root finding more robust, reduce eta
- cubegen for arbitrary unit cells
- Range of lattice sum for non-orthogonal lattice
- krkspu
- Number of calls to gc.collect()
* Fixed
- PBC-GDF and PBC-MDF when computing RSH functionals
- The edge case for zero beta electrons in SCF
- Atomic initial guess if multiple elements have ecp
- The ordering of unique points in kpts.unique function
- J matrix of AFTDF
- kuccsd rdm1
- GDF int2c2e integrals for non-symmetric range of lattice sum
- Complex-valued symm. adapted basis
- NEVPT2 for multistate CI wave function

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* Added
- KMP2 2-particle density matrix
- PBC J, K matrices module rsjk (RangeSeparationJKBuilder)
- ADC (RADC, UADC, DFADC)
- Eigenvector analyzer for IP and EA, RADC and UADC
- Analytical nuclear gradients for state-average CASSCF
- Support SO3 symmetry
- ECP-SOC for GHF/GKS
- density fitting GMP2
- G0W0 approximations (analytic continuation, contour deformation)
- Auxiliary second-order Green's function perturbation theory (AGF2)
- Smearing for molecules
- Visscher small component correction approximation for DHF
- DFT+U
* Improved
- Threading safety in Mole temporary context
- Basis parser to support arithmetic expressions in basis data
- dmrgci interface refactored
- MP2 gradients performance
- Interface of polariazable embedding with integral batching
- Electron-phonon Hamiltonian module refactored
- Remove memorization of Ewald parameters.
- molden dumper refactored
* Fixed
- stack overflow in ecp integral code
- SCAN functional crashing problem
- Ghost atoms for IAOs/IBOs
- Fix fractional occupations for case of zero beta electrons
- mcscf project_init_guess
- Symmetry verification bug when deducting subgroup
- Mole.set_geom_ bug
- GDF with non-zero drop_eta (for diffused auxiliary basis)
- Paddings in KMP2 when remove_linear_dep_ is applied
- SC-NEVPT2 Sijr Srsi

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* Added
- Upgrade cint library to v4
- Upgrade xcfun library to v2.1.0
- Kramers' restricted Dirac-Hartree-Fock, X2C, DHF-SOSCF
- Heavy elements basis in MINAO
- Coulomb integrals of short range part for attenuated Coulomb
- Polarizability and hyperpolarizability under PBC
* Improved
- Support pseudo potential Atomic HF
- Atomic HF for 1-electron system
- Check basis angular momentum in mol.intor (l < 7)
- FCIDUMP wrapper fcidump.py
* Fixed
- Bugs in Mole.fromstring
- Buffer size bug in DHF JK builder for very small systems
- Fix pbc-eom-eaccsd_star bug
- Bugs in integral screening for very tight direct_scf_tol

----------------------
* Added
- FCIDUMP reader to load FCIDUMP and generate custom system.
- Natural orbitals occupations to mc.mo_occ
- Supporting UHF orbitals in FCI factory function
* Improved
- Linear dependency treatment for basis uncontraction
* Fixed
- ECP gradients bug when the system contains two or more ecp atoms
- CHGCAR writer
- Basis parser for basis in Gaussian 94 format

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* Added
- CcECP basis
- Spin 1RDM for shci
- PM localization for charge populations based on Becke partition
* Improved
- Compatibility of get_jk methods between mcscf class and scf class
- CPPE interface
- Interface between IAO and PM
* Fixed
- an CCSD integral bug introduced in 1.7.1
- Td as its subgroup C2v
- Fix an error when calculating grad of dft method with "HF" as xc

-----------------------
* Added
- Electron-phonon Hamiltonian under PBC (pbc.eph)
- State-average CASSCF example
- Spin density analysis to uhf.analyze()
- Passing point group and wfnsym to Dice
- Analytical nuclear gradients for PBC SCF methods (based FFTDF)
- Geometry optimizer and Gradients scanner for pbc
- ccECPs and corresponding basis sets
- Interacting hybrid method i-CCSD/MP2
- Allow FNOs to be specified by number of active virtuals
- Enable frozen natural orbital CC
- Partial Cholesky orthogonalization
- Use requested initial guess in DHF
* Improved
- libxc5 compatibility
- Redundant def2-*-jkfit basis sets were replaced by the def2-universal-jkfit basis
- FCIDUMP reader
- Treatment of breaksym in UHF init_guess function
- literature references and DOIs
- Ensure active orbitals are not changed during MCSCF canonicalization
- Improve linear dependency treatment in projection function in scf/addons.py
- Use customized get_xmat method for x2c if applicable
* Fixed
- Integral bug in magnetizability
- Integer overflow in multigrid
- pbc.mdf h5 file initialization
- density fitting auxiliary basis for cc-pV*Z
- Handle basis and pp for ghost atoms in pbc initialization
- ecp treatments for ghost atoms
- FCI wfnsym initial guess
- SCF initial guess for super-heavy elements
- Initial guess "atom" due to missing basis
- Bugs of prefix ghost
- Handle duplicated primitives in GAMESS WFN writer