PySCF v2.5.0 release

• Added
  • SA-CASSCF Nonadiabatic Coupling Vectors
  • The to_gpu function to convert pyscf objects to gpu4pyscf objects.
  • 4th, and 5th order XC derivatives.
• Improved
  • DIIS with damping for gapless systems.
  • CPHF solver with level shift for gapless systems.
  • The memory footprint for rsdf_builder and rsjk_builder.
  • Use UHF natural orbital for RHF chkfile initial guess.
  • Pipek Mezey + Stability check using Jacobi sweep.
  • The conversion between FCI strings and addresses for more than 64 orbitals.
  • The interface to the dftd3 and dftd4 dispersion correction modules.
  • Switch off the sparsity treatment in DFT numerical integration for small system.
  • Lattice-sum cutoff for non-orthogonal cell.
  • Allow turning off AO symmetry for PBC DFT.
• Fixes
  • cp2k basis parsers
  • k2gamma for dft classes.
  • Mole.magmom attribute serialization error.
  • post-hf Gradients with Cartesian GTOs.
  • Basis order problem in molden.load .
  • PBC DFT Becke grids rounding error.
  • PBC rsdf for un-sorted basis.
  • The get_bands function with k-point symmetry.

PySCF v2.4.0 release

• Added
  • Mulliken population analysis for KGHF.
  • Interface to libmsym (https://github.com/mcodev31/libmsym) for handeling non-abelian symmetry.
  • A variant of the Hückel initial SCF guess.
  • PBC TDDFT with non-zero particle-hole momentum transfer for GDF/RSDF (same as the kshift used in pbc eom-ee-ccsd).
  • PBC TDDFT with twisted boundary conditions (both single k-point and k-point mesh).
  • NVT Molecular Dynamics.
  • Gaussian charge model for int1e_grids.
  • GHF with fractional occupancy.
  • FCIDUMP for MCSCF orbitals.
  • DF-CCSD and frozen core for FNO-CCSD.
  • multi-collinear functional for PBC DFT.
  • non-local functional (VV10) for PBC DFT.
  • "undo" method for dynamic classes. This method can revert the action for conversion methods such as "density_fit()", "x2c()", "newton()", "as_scanner()", etc..
  • Merged basis parser for molecular GTO basis and GTH basis. GTH basis can be assigned to Mole object directly.
  • Merged ECP and PP parser. PP can be assigned to Mole object directly.
  • C-PCM, IEF-PCM, COSMO, and SS(V)PE solvent models and their Gradients.
• Improved
  • Performance of the gradients of nuclear repulsion energy.
  • JK builder for short-range ERIs.
  • The layout of the Mole class and Cell class. Remove the inheritance between Cell and Mole.
  • The layout of various SCF classes and the conversion methods (to_ks, to_hf, to_uhf, to_ghf, etc.) between different SCF objects.
  • The layout of various MCSCF classes.
  • New style to generate dynamic class for DF methods, X2C, QMMM, SOSCF, Solvent model, StateAverageMCSCF, Scanner methods, etc.
  • SCF smearing method.
  • Make Mole and Cell object picklable.
• Fixes
  • supercell symmetry.
  • NAO orbital localization.
  • Finite-size correction for PBC TDDFT (1/Nk convergence to TDL and agreement with molecular code).
  • Bugs in FCI for num. orbitals >= 64.
  • PBC empty cell error.
  • The edge case CAS(2,2) for Selected CI.
  • Dimension issue in PBC-GDF cderi tensor.
  • Assume 46 and 78 core configurations to be f-in-valence.

PySCF v2.3.0 release

• Added
  • Gaussian MM charges
  • Stepsize scheduler for UCASSCF
  • APC active space selection
  • f-in-core ECPs and core configurations
  • TDDFT gradients for triplet states
  • Support complex-valued h1e in fci_slow.absorb_h1e
• Improved
  • Update B3LYP functional to make it behave the same to Gaussian
  • Disable CLI parser by default
  • Accuracy and performance of RSDF, GDF and RSJK methods
  • get_lattice_Ls, and energy cutoff estimation
  • Performance of PBC-AFTDF get_k method
  • BCCD with semi-canonicalized orbitals
  • Smearing in the molecular ROHF method
  • Refactors FCI cylindrical symmetry implementation and improves its stability and performance
  • Update interface of geomeTRIC library to support initial hessian
  • NLC parser and NLC integral code
• Fixes
  • Update ddCOSMO functional to make it behave the same to Gaussian
  • Deprecated keywords when calling scipy.linalg.solve
  • The numerical issue in df hessian when the overlap matrix is ill-conditioned
  • PBC-DFT eval_rho2 method
  • xc parser for hybrid LDA functional
  • SACASSCF grad fcasscf right track nelecas
  • density fitting for GHF objects
  • Fix bug in MP2 gradients scanner

PySCF v2.2.1 release

• Added
  • Density fitting gradients and hessian for RSH functionals
  • SCS-MP2 and SCS-KMP2
  • Configurations of f-in-core ECPs
  • ao2mo integral transformation for GHF orbitals with scalar ERIs
  • Interface to access basis Set Exchange DB
  • DF-UCISD
  • Moment resolved GF-CCSD
  • MOM (maximum overlap method) for GHF and DHF
• Improved
  • PBC GDF K-build performance
  • Read cubegen for crystalline systems
• Fixes
  • Outdated examples
  • Update to libcint 5.3.0 to filter warning messages produced by 5.2.0
  • PBC density fitting CDERIArray object backward compatibility
  • DIIS numerical instability
  • C2v molecule orientation when symmetry is enabled
  • The missed HF exchange in RSH functional wB97
  • Gauge origin of Boys localization
  • Check the root numbers during Davidson diagonalization iterations
  • Removed hard-coded environment variable MKL_NUM_THREADS=1
  • Conflicts in GDF cderi tensor for RSH functionals

PySCF 2.2.0 release

• Added
  • Molecular nuc grad with DF ERIs for ROHF, ROKS, CASSCF, SA-CASSCF
  • K-point symmetry adapted crystalline orbital basis
  • K-point symmetry for GDF, MDF, KCCSD
  • VV10 gradients
  • Spin density population analysis for MCSCF
  • BCCD
  • Cylindrical symmetry for FCI wavefunction
  • Use a linearly independent basis in DIIS
  • Full CI for complex integrals
  • Maxwell-Boltzmann Velocity Distribution in BOMD
• Improved
  • PBC integral accuracy for GDF, MDF, FFT, AFT
  • PBC integral accuracy of 2D system for insufficient integral grids
  • Update Libxc to Libxc-6
  • get_monkhorst_pack_size for numerical noise
  • Unit recognization unified
• Fixed
  • MCSCF without initializing SCF
  • Memory leaks in C kernels for CCSD(T)
  • Fully spin-polarized UMP2, DF-UMP2, UCCSD, UCCSD(T) bugfixes
  • numpy_helper.hermi_sum for non-contiguous array
  • Padding and frozen orbitals bugs in KMP2
  • PolEmbed interface and CASCI with PE
  • Molecular density fitting hessian
  • K-point symmetry adapted KS-DFT with SOSCF solvers

PySCF v2.1.1 release

• Added
  • CDERIArray class to load PBC GDF tensor
• Improved
  • MCSCF fix_spin_ as a class for SA-CASSCF gradient compatibility
  • PBC GDF and MDF accuracy
  • PBC X2C hcore integrals performance
• Fixed
  • Integral screening bug in ft_ao
  • EOM-EE RCCSD intermediates
  • MGGA fully polarized system bug

PySCF v2.1.0 release

• Added
  • k-point symmetry for mean-field methods and MP2
  • UCASSCF work with state_average
  • make_rdm12s for MCSCF state_average
  • Staggered mesh method for k-point restricted periodic MP2 energy
  • PBC-X2C1E DFT methods in spin-orbital basis
  • Adds make_rdm2 to RHF and UHF
  • Auto-generate frozen-core orbitals
  • Atomic chemical core configuration
  • Various MGGA functionalities (Gradients, Hessian, TDDFT, etc.)
  • Mcfun (multi-collinear functional) and relevant GKS, DKS, X2C-DFT, TDDFT methods for molecules
  • Supports to aarch64 architecture
  • Atomic spherically averaged DFT and add HFS ground-state configurations
  • RPA, URPA
  • UCCSD with density fitting
  • X2C for GHF/GKS on spin-orbital basis (make identical to X2C-SCF with j-adapted basis)
  • Gamma-point periodic EA/IP-ADC
  • K-point periodic EA/IP-ADC
  • CVS-IP-ADC
• Improved
  • DFT numerical integral module with better integral screening
  • Aligns E(HF) of KRCCSD with other CCSD classes, and CISD, MP2 classes
  • Adjustable screening value for eval_ao function
  • MCSCF convergence for small systems
  • Renormalized perturbative triples correction in CCSD
  • Optimises UCCSD 1DM
  • Linear dependency handled for IAOs
  • vhf prescreeening efficiency
  • Lattice sum ranges in PBC AO-value evaluation
  • Various cutoffs in PBC integrals for exceptional cells
  • Handles 1e system for KS methods
  • Try to use original axes when creating Mole object if pointgroup is inputed
  • More symmetry information of MCSCF active space dumped
  • SA-CASSCF nuc grad API reform
  • Upgrade cint library to v5
  • Accelerating SGX module
  • rsdf, gdf, aft, mdf, ft_ao, rsjk modules refactored and their performance are optimized
  • The return status of HF statbility checks
  • GDF 3-index integral tensor loader to support tensor sliced from disk
• Fixed
  • Dynamic level shift for UHF
  • gamma-point TDDFT by adding response fn
  • Initial guess issue for uhf custom Hamiltonian
  • Projecting the dm to a larger basis set in PBC systems using from_chk() and init_guess
  • Ensure deterministic result from pyscf.lib.einsum
  • Symmetry detection bugs and C2v orientation for planar molecules
  • State-average CASSCF 1RDM for orbital canonicalization
  • wfnsym for state_average CASSCF
  • Concatenating two Molecule objects with ecp
  • cisd.tn_addrs_signs for impossible excitations
  • KMP2 takes KHF with precomputed GDF integrals
  • Huckel guess with mol.cart=True
  • UCCSD 2RDM without frozen

PySCF v2.0.1 release

• Update libcint to 4.4.6
• Update openblas version in pip wheels

PySCF v2.0.0 release

• 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

• Other release notes for PySCF 2.0

  • The Python-2 support was dropped. The minimal Python version needs 3.6

  • New features, bugfixes, improvements in this release were contributed by: Abdelrahman Ahmed; Alexander Sokolov; Bryan Lau; Eric Hermes; Garnet Chan; Henrik R. Larsson; Hongzhou Ye; Huanchen Zhai; Hung Q. Pham; James E. T. Smith; Jan Hermann; Janus Juul Eriksen; Kevin Focke; Kevin Gasperich; Lucas K. Wagner; Marc Barbry; Mark Williamson; Matthew Chan; Matthew R. Hermes; Matthew Treinish; Matthias Degroote; Max Nusspickel; Maximilian Scheurer; Muhammad Firmansyah Kasim; Nikolay Bogdanov; Oliver Backhouse; Peter Pinski; Qiming Sun; Samragni Banerjee; Sandeep Sharma; Shiv Upadhyay; Simon Ewing; Susi Lehtola; Terrence Stahl; Tianyu Zhu; Timothy Berkelbach; Verena A. Neufeld; Xiao Wang; Xing Zhang; Yang Gao; Yixiao Chen; Zhenyu Zhu; Zhihao Cui

  • Online documentation was greatly improved in PySCF 2.0 with help from: Alexander Sokolov; Chong Sun; Garnet Chan; Hongzhou Ye; Huanchen Zhai; James E. T. Smith; Jan Hermann; Janus Juul Eriksen; Kyle Bystrom; Oliver Backhouse; Peter Pinski; Qiming Sun; Samragni Banerjee; Sebastian Ehlert; Seunghoon Lee; Susi Lehtola; Tianyu Zhu; Timothy Berkelbach; Verena A. Neufeld; Xing Zhang; Xubo Wang; Yang Gao; Zhihao Cui

    Dr. Susi Lehtola offered major help to review all pages throughout the
    entire online documentation project.

  • Release pipeline and collaboration pipeline were updated with contributions from: Mark Williamson; Qiming Sun; Xing Zhang

    Dr. Mark Williamson offered major help to set up the pipeline using Github Actions

PySCF v2.0.0a release

PySCF-2 alpha version created by release pipeline. Features are the same to those released in v1.7.6