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CHANGELOG
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CHANGELOG
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PySCF 2.6.0 (2024-06-01)
------------------------
* Added
- SMD and PCM solvent model
- Nuclear Hessian for SMD and PCM solvent models
* Improved
- DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as
WB97M-D3BJ, WB97M-D4 to the xc attribute.
- Optimized density fitting performance.
- Memory usage for RPA.
- FCI coefficients transformation for more than 64 orbitals.
- Multi-grid DFT performance greatly optimized.
* Fixes
- CASCI/CASSCF calculations when mixing C1 symmetry and symmetry=False .
- "atom" initial guess for ECP with super-heavy atoms.
- Complex conjugation issues in single k-point JK-build in PBC DF.
- CCSD(T) for complex orbitals.
- Dipole moment in SFX2C.
- High-order XC derivatives.
- Integer overflow in FCI large address.
- Multi-collinear XC higher order derivatives.
- Smearing with predefined chemical potential.
- Fix frozen attribute for MP2 density matrices.
PySCF 2.5.0 (2024-02-03)
------------------------
* 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 2.4.0 (2023-10-16)
------------------------
* 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.
- Coding styles and deprecated warnings from numpy.
PySCF 2.3.0 (2023-07-04)
------------------------
* 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 correspond to the original definition
- 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 2.2.1 (2023-03-29)
------------------------
* 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 (2023-03-09)
------------------------
* 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 2.1.1 (2022-09-21)
------------------------
* 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 2.1.0 (2022-09-01)
------------------------
* 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 2.0.0 (2021-11-01)
------------------------
* 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
PySCF 1.7.6 (2021-03-28)
------------------------
* 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
* 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
PySCF 1.7.5 (2020-9-27)
-----------------------
* 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
PySCF 1.7.4 (2020-8-2)
----------------------
* 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
PySCF 1.7.3 (2020-6-10)
-----------------------
* 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
PySCF 1.7.2 (2020-5-13)
-----------------------
* 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
PySCF 1.7.1 (2020-2-29)
-----------------------
* Added
- Equilibrium solvation for TDDFT
- ddcosmo TDDFT gradients to support TDDFT geometry optimization with solvent
- Polarizable embedding solvent model
- Non-canonical MP2
- Algebraic diagrammatic construction method
* Improved
- Atomic configuration in SCF initial guess
- IBO valence space configurations
- For icmpspt restart option and default settings
- TBLIS interface and compilation configurations
- DFT-KS initialization factory functions
- reset methods in many modules for scanner mode
- HF/KS conversion functions
- APIs for HF/KS response functions (used by TDDFT and other methods)
- transform_ci function to allow projection between FCI wavefunction in
different sizes
- The fractional occupancy atomic HF method in SCF initial guess
- Performance of non-local XC functional
- FCI Performance
- stability of linear equation solver in dynamic polarizability
- cubegen for PBC systems
* Bugfix
- Contributions of MM point charges in icmpspt energy
- ROHF and UHF orbital occupancy for negative mol.spin
- Four-component Dirac HF EFG tensor
- Avoid twice initialization in modules GDF, SGX etc.
- nuclear repulsion energy for single atom case
- MINDO gradients unit (from Hartree/Angstrom to Hartree/Bohr)
- Data prefetching bug in CCSD
- Total energy of CCSD and CISD with non-canonical HF reference
PySCF 1.7.0 (2020-1-1)
----------------------
* Added
- k-CCSD density matrix
- k-CCSD(T) with core frozen
- sgX method (a pseudo-spectral method like COSX)
- pre_kernel and post_kernel hooks in SCF driver
- Left eigenvectors of IP/EA-CCSD for molecular code
- EOM-IP/EA-KCCSD, EOM-IP/EA-KRCCSD
- Methods EOM-IP/EA-KCCSD(T) T*(a), EOM-IP/EA-KRCCSD(T) T*(a)
- kEOM-IP/EA-CCSD*
- KUMP2
- KCCSD function spatial2spin that transforms amplitudes in spatial orbital
representation to that in spin-orbital representation
- DOCI solver, DOCI-CASCI, and DOCI-CASSCf
- Support of RSH functionals in methods DF and sgX
- Add RSH functionals for all PBC DFT methods
- Semi-empirical method MINDO/3
- Analytical nuclear gradients with density-fitting
- Analytical nuclear hessian with density-fitting
- Thermo-chemistry and frequency analysis
- Huckel HF/KS initial guess
- QM/MM with implicit solvent
- Spin-Orbit ECP integrals
- Geometry optimization for state-average MCSCF method
- cube file parser
- Orbital localization methods VVO and LIVVO
* Improved
- Optimized regular get_j and density-fitting get_j
- Faster k-CCSD(T)
- Davidson diagonalization for multi-roots
- memory usage in CCSD
- Molecular orientation does not need to be changed when symmetry is enabled
- Performance of density fitting initialization
- Performance of JK-build function
- Using direct_spin1 as the default FCI solver
- Performance of SOSCF method (by using the direct-SCF technique)
- Performance of semi-incore AO-MO integral transformation
* Bugfix
- Carbon ANO data
- Initial guess for EOM-KCCSD
- state-average CASSCF analytical nuclear gradients
- ddCOSMO self-consistency (as fast solvent) for post-SCF methods
- range-separation parameter omega customization in RSH functionals
PySCF 1.6.6 (2020-1-1)
----------------------
* Improved
- Sanity check for Wigner-Seitz cell exchange kernel
- The linear dependency treatment for X2C uncontracted basis
- Energy cutoff estimation for non-orthogonal lattice
- Tolerance in geometry when detecting point group symmetry
* Fixed
- TDDFT symmetry representation
- cube file when containing ECP
PySCF 1.6.5 (2019-11-17)
------------------------
* Added
- spin_square method for UCCSD
* Improved
- Handling ".xc = None" (run DFT without exchange)
* Fixed
- Unit conversion bug between eV and wavenumber in TDDFT
- KGHF orbital gradients
- Analytical gradients for implicit solvent model in geometry optimization
PySCF 1.6.4 (2019-09-14)
------------------------
* Added
- aug-cc-pwCV*Z basis
* Improved
- Memory footprint of FCI module
- Mole.spin initialization. A guess can be made for spin multiplicity based on
neutral system.
* Fixed
- PBC SCF orbital canonicalization
- Missed complex conjugation in HF/KS modules
- SHCI runtime directory
- Normalization issue for Cartesian basis in Molden output
- cc-pwCV5Z basis
PySCF 1.6.3 (2019-07-28)
------------------------
* Added
- cube customization for cubegen
- Integral prescreening for RSH functional when evaluating K matrix
* Improved
- Performance of exchange integrals in RSH functionals
* Fixed
- handle xc = '' in eval_ao
- cube shape in cubegen
- Basis parser when parsing last elements in some basis set
- ROHF-SOSCF for diatomic molecules
PySCF 1.6.2 (2019-6-17)
-----------------------
* Added
- Slow version of KTDSCF and KGW methods for molecular systems
- Slow version of TDSCF and GW methods for PBC systems
- The support of various dtype (int, complex etc.) in numpy_helper functions
- Point group symmetry conservation in geometry optimization
* Improved
- DFHF class structure and method hooks
- Sanity checks when saving and loading FCIDUMP file
- Integral performance for solvent model
- Integral performance for QM/MM interface
- GCC 9 compatibility
* Bugfix
- Cartesian GTOs was not handled in RSH integrals
- geometric_solver for latest geomeTRIC release
- Initial guess of orbital localization solver
- MCSCF analyze function for state-averaged calculations
- The zero-norm bug in the non-hermitian matrix diagonalization function when
solving the complex eigenvectors for real eigenvalues.
- IOError when reading initial guess from chkfile in SCF scanner function
PySCF 1.6.1 (2019-03-15)
------------------------
* Added
- k-point orbitals to gamma-point orbitals transformation function k2gamma
- Wigner D-matrix and d-matrix
- The interface geometric_solver to geometry optimization library geomeTRIC
- k-CCSD(T) for PBC k-point sampled systems
- AO basis truncation shortcut "@?s?p?d"
- Function in basis parser to restore general basis contraction from NWChem
optimized format
- inertia_moment function in Mole object
- keyword resolution in CHGCAR writer
- IAO for each k-point in PBC systems
* Improved
- Geometry optimization module (GeometryOptimizer class, output format etc.)
- SCF Gradients class. A hook "extra_force" was added.
- MRLCC2 interface
- Import gradients, properties, solvent, and all post-SCF/extended methods in SCF class
- DFT-D3 interface
- Pople basis parser (supporting e.g. 6311++g(2d,p)).
- Normalizing SCF initial guess in PBC (to the right number of electrons/cell)
- mesh estimation for inf-vacuum
- Tuned threshold in point group symmetry detection functions
- SCF summary in the output message
* Bugfix
- Solvent object initialization in SCF scanner function
- GHF get_jk function
- QM/MM object initialization in SCF scanner function
- Missing virtual orbitals in MCSCF project_init_guess function
- MINAO basis data
- Analytical Fourier transform zero elements when basis functions do not overlap
- make_rdm1 function in state_average mcscf wrapper
PySCF 1.6 (2018-12-31)
----------------------
* Added
- DFT-D3 interface
- semi_incore ao2mo transformation
* Improved
- Linear dependency threshold of qr decomposition in davidson solver
- Optimized KUCCSD, EOM-KUCCSD performance
* Bugfix
- hasattr issue for attributes with @property
- DDCOSMO wrapper and kernel function
- Num eletrons bug in PBC smearing function for custom systems
- return value of NPTaggedArray ufunc (returning np array now)
- PBC density fitting dimension error caused by numerical noise when handling linear dependency
- Parsers for molpro basis and gaussian basis
- Selected-CI returned data type
PySCF 1.6 beta (2018-11-26)
---------------------------
* Added
- PBC k-point SCF stability analysis
- PBC KUCCSD
- PBC EOM-IP/EA-KRCCSD
- PBC EOM-IP/EA-KUCCSD
- Non-relativistic static and dynamic polarizability and hyper-polarizability tensor
* Improved
- The treatment of HF exchange in PBC system when calling PBC MP2, CISD, CCSD code
- Convergence performance of KCCSD iterations for low-dimension systems
* Bugfix
- Complex density in pbc.get_j function
PySCF 1.6 alpha (2018-08-15)
----------------------------
* Added
- X2C-UKS (LDA functional only)
- PBC gamma point ROHF/ROKS and GKS
- PBC KROHF/KROKS and KGKS for k-point sampling
- DFT Coulomb and XC integrals with multigrid
- Periodic UCCSD with k-point sampling
- perturbative DMRG method
- Interface to Cornell SHCI
- PBC dipole memont and Makov-Payne correction
- Overlap of two CISD wavefunctions
- EFG and Mossbauer spectroscopy of crystal and molecule
- Molecular magnetizability for HF and DFT
- ddCOSMO and ddPCM for MCSCF, MP, CI and CC methods
* Improved
- numint performance (eval_rho, eval_mat)
- Energy cutoff estimation
- CCSD convergency for 2D-PBC AFTDF, GDF and MDF methods
- Integral transformation performance in GW
PySCF 1.5.5 (2018-12-31)
------------------------
* Improved
- Fix symmetrization for k-point density in pbc.dft.numint.
- Molden parser to handle UHF orbitals
* Bugfix
- Get_fermi in KHF and KUHF
- Execute call in dmrgci
- Directories and paths in dmrgci
- Read of 3-pdm and 4-pdm produced by block-1.5
- Initialization wrapper in pbc.scf.__init__
- Complex density in pbc.get_j function
- Initial guess of KROHF method
- PBC get_jk interface when calling molecular MCSCF with pbc scf object
- keyword argument with_df of pbc.dft density_fit wrapper
PySCF 1.5.4 (2018-11-16)
------------------------
* Improved
- Add support for GTH pseudopotentials beyond d electrons
- Data structure of TDDFT response amplitudes (X, Y vectors): X[nvir,nocc] -> X[nocc,nvir]
* Bugfix
- OpenMP race condition in FCI solver
- Undefined HDF5 dataset in PBC MDF initialization
- TD-KRHF vind function
- SCF hessian
- interface between DMRG-CI and DMRG-NEVPT2. Making DMRG-NEVPT2 read Block
code settings in DMRG-CI.
- Dimension error in pbc.fftdf.get_jk for KUHF density matrix
- pbc.mpicc for keyword frozen
- Periodic pseudopotential calculations with ghost atoms
PySCF 1.5.3 (2018-09-06)
------------------------
* Bugfix
- get_jk prescreen for non-hermitian density matrices.
- Inaccurate estimation of memory usage in ccsd rdm.
- Frozen orbital EA-EOM-KRCCSD
- IOError due to 4GB chunk size limit in HDF5 library
PySCF 1.5.2 (2018-08-15)
------------------------
* Improved
- IO performance of pbc.GDF initialization
- Default linear dependence treatment in GDF to improve accuracy
* Bugfix
- Selected-ci 2-particle density matrices for two electron systems
PySCF 1.5.1 (2018-07-01)
------------------------
* Improved
- The memory usage for a large number of MM particles (issue #193)
* Bugfix
- Frozen orbitals in MCSCF canonicalization
- Dimension error when initializing DF-CCSD integral tensor
- EOM-EE-UCCSD initial guess and intermediates (issue #199)
- mpi ip/eaccsd w/ frozen orbitals
- the tdscf.get_nto function when mol.symmetry is enabled (issue #196)
- the interface between QMMM wrapper and the gradients of post-HF methods
PySCF 1.5 (2018-06-08)
----------------------
* Added
- Fake PySCF method adapter for arbitrary energy/gradients function in
berny_solver wrapper
- Function to restore DIIS object from DIIS file
- Restart function to restore CCSD calculations
* Improved
- CASSCF optimization step size
- State-averaged CASSCF output message
- RCCSD(T) and UCCSD(T) performance
- Reduced DIIS memory footprint
- Frozen orbitals for KRCCSD
- PBC-TDDFT eigenvalue filter to keeps more eigenvalues which has small
imaginary part
- FCI convergence tolerance
- Conversion between KRHF, KUHF, and KGHF
- In the SOSCF solver, the diagonalization code to handle singularity in Hessian
- In the Scanner function, to support an input of geometry (string or list)
- SCF convergence hook
- Density_fit hooks in mp2, cisd, and ccsd modules
- Warning for gapless system in ccsd
- Energy cutoff for PBC GDF method.
- XC functional parser to support '-' in XC name and XC functional
abbreviations (SVWN, BLYP, PBE, M05, etc.)
- Orbital frozen in core and virtual space for KMP2 and KCCSD modules
* Bugfix
- The ghost atom is now treated as a regular atom in berny_solver wrapper.
- QM/MM nuclear gradients
- Updating 6-31+G* basis which is now equivalent to the EMSL published basis
- Symmetry detection code to discover D2d, D4d, D6d group
- xcfun O3LYP functional which is now the same to libxc definition (but
different to the equation in the original paper)
- xcfun cam-b3lyp functional interface
- HCI wrapper to handle the system without beta electrons
- Dimension error for spinor integrals in general JK-build function
- The orbital ordering of the returned orbitals of the UHF stability analysis
- Filling up the upper triangular part for symmetry Hamiltonian in fcidump.read
- The attributes kpts and kpt of PBC SCF class when SCF data are loaded from
chkfile
- Nuclear Hessian in ECP and all-electron mixed systems
- Natural orbitals of state-averaged CASSCF
PySCF 1.5 beta (2018-04-15)
---------------------------
* Added
- ddCOSMO analytical nuclear gradients
- TDA and TDDFT analytical nuclear gradients for UHF and UKS
- CISD/GCISD/UCISD 1-particle transition density matrix
* Improved
- Memory usage of KRHF-KCCSD and IP/EA-EOM-KCCSD
* Bugfix
- Fock matrix of ddCOSMO and ddPCM method.
PySCF 1.5 alpha (2018-03-21)
----------------------------
* Added
- ddCOSMO solvent model
- VV10 NLC functional for molecule
- range-separated hybrid features for RKS and UKS, including
> Analytical nuclear gradients
> Second order SCF
> Hessian and frequency
> TDDFT
> TDDFT gradients
> NMR
- IAO and IBO for molecular and PBC systems
- UHF analytical nuclear Hessian
- UKS analytical nuclear Hessian
- FFT for low-dimension (2D) PBC systems
- Generalized CCSD (GCCSD)
- Generalized CCSD lambda solver
- Generalized Hartree-Fock with PBC
- PBC GCCSD and RCCSD with k-point sampling
- PBC GCCSD(T) and RCCSD(T) with k-point sampling
- RCCSD(T) and UCCSD(T) for non-canonical HF orbitals
- RCISD and UCISD analytical nuclear gradients
- RCISD, UCISD analytical nuclear gradients for excited states
- RMP2 and UMP2 analytical nuclear gradients
- UCCSD analytical nuclear gradients
- Frozen orbitals in MP2, CISD, CCSD, CCSD(T) nuclear gradients
- SF-X2C-1E analytical nuclear gradients
- SF-X2C-1E analytical nuclear hessian
- Analytical nuclear gradients and hessian for ECP integrals
- GIAO-ECP integrals for NMR shielding
- Interface to pyWannier90
- Restricted MP2 with k-point sampling
- RCCSD(T), UCCSD(T) and GCCSD(T) 1-particle and 2-particle density matrices
- RCCSD(T), UCCSD(T) analytical nuclear gradients
- CASCI/CASSCF analytical nuclear gradients
- CASCI analytical nuclear gradients for excited states
- Cartesian GTO (6d 10f) basis in PBC calculations
- Natural transition orbital analysis
- direct-RPA (no exchange, aka TDH)
- direct-TDA (TDA without exchange)
- Function to set OpenMP threads
* Improved
- Independent OpenMP threads in FCI solver
- Supported even number of grids in pbc calculations
- Performance of UCCSD lambda solver
- The function to get SCF initial guess from the chkfile of the molecule with
different geometry
- The mcscf natural orbitals in the state-average calculation
- Performance of ECP integrals
- Prescreening for PBC 3-center integrals
- Performance and memory efficiency of G0W0
- KMP2 memory efficiency
- Efficiency to evaluate the value of periodic AO on grids
- libxc parser to support the customized Range-separated XC functionals
PySCF 1.4.7 (2018-04-15)
------------------------
* Bugfix
- Outcore ao2mo transform when basis functions are cartesian Gaussians
- Fix errors in dmrg-nevpt interface, which overwrite nevpt configure files by
variational dmrg configure files.
- The order of elements of a list that are loaded by chkfile.load
PySCF 1.4.6 (2018-04-02)
------------------------
* Added
dip_moment method for ROHF class
PySCF 1.4.5 (2018-03-23)
------------------------
* Bugfix
- Numerical grids not converged in ECP integrals
- Python3 compatibility in shci module
PySCF 1.4.4 (2018-03-20)
------------------------
* Improved
- Non-Hermitian matrix diagonalization
- Symmetric grids in cubegen
- FCI initial guess when the system has Dooh or Doov symmetry
- Using stable sort when sorting orbital energies
- Attribute "e_tot" in the MP2 methods to access the total energy
* Bugfix
- meta-GGA density in dft.numint.eval_rho2
- intor parser in ao2mo module
- ecp parser if ecp data not found
- 1-electron system for UCCSD
- Python-3 compatibility for dmrgscf module
- Handling the errors which were raised in the background threads
- UHF/ROHF density matrices in nao localization method
PySCF 1.4.3 (2018-01-17)
------------------------
* Improved
- Assert convergence in geometry optimization
- Initial guess in SCF PES scanning
- Memory usage for generating Becke-grids in DFT
* Bugfix
- XC parser to support the scaled compound functional
- In the second order SCF algorithm, removing level_shift
- k-point RCCSD for non-canonical HF reference
- ECP integrals
PySCF 1.4.2 (2017-12-06)
------------------------
* Added
- Frank Jensen, Polarization consistent basis sets
* Improved
- Memory usage of pbc KHF calculation when HF exchange is computed with FFTDF
* Bugfix
- pyberny interface
- PBC GDF initialization for hybrid functional
- guess of wfn symmetry for given fci wfn
- Entropy of Gaussian smearing
PySCF 1.4.1 (2017-11-12)
------------------------
* Bugfix
- meta-GGA functional detection code in XC parser
- Orbital symmetry label in mcscf initial guess projection
- Eigenvalue ordering for Davidson eigen solver
- Madelung constant of non-orthogonal lattice
- Convergence of Madelung constant for huge number of k-points samples
- basis parser for pople-type basis
- RCCSD when running large number of virtual orbitals on small memory machine
PySCF 1.4 (2017-10-05)
----------------------
* Improved
- Kinetic energy cutoff estimation
- Density fitting default auxiliary basis
- Memory usage for FFTDF module
- libxc interface
* Bugfix
- KUHF dimension error in smearing function
- SCF results inconsistency in chkfile and SOSCF solver
- OMP stack overflow in GTO basis evaluator
- Default grids in DFT gen_grid function for system with ECP/PP
- mol.intor function to generate STG and YP integrals in 8-fold symmetry
- TDDFT analytical gradients
- DMRG-CI runtime scratch path
- PBC GDF integrals for auxiliary basis with g functions
- post-HF initialization function when mean-field object is DF-SOSCF method
- Single orbital localization
- Race condition in MP2 IO
PySCF 1.4 beta (2017-08-22)
---------------------------
* Added
- Generalized Hartree-Fock (GHF)
- Second order SCF solver for GHF
- non-relativistic UHF, UKS g-tensor (with various SOC approximations)
- non-relativistic UHF, UKS hyperfine coupling
- SHCI interface to Dice program
- spin-orbital CISD
- UCISD and UCISD 1- and 2-RDM
- Restricted CC2 method
- Density-fitting CCSD
- Heat-bath selected CI (HCI) spin-orbital 1- and 2-RDM
- "scanner" function for HF, DFT and CCSD to simplify energy or
gradients scanning for systems of different geometry.
- Interface to pyberny geometry optimizer (geometry optimization for
RHF, RKS and RCCSD are supported).
* Improved
- U-CCSD(T) performance
- Package structure (following "The Hitchhiker's Guide to Python")
- ECP basis localization in Mulliken pop analysis
- Changing the CASCI/CASSCF default FCI solver (the default solver will not
use spin symmetry for singlet state)
- Supporting remove_linear_dep function to handle basis linear dependence in
k-point SCF
- cell.rcut estimation for better integral accuracy
- Convergence rates of PM localization
- MP2 and RCISD integral transformation performance
- Disk usage of CCSD-DIIS
- Input basis parser to support union basis set (eg mol.basis=(bas1,bas2))
- SCF initial guess for systems with pseudopotential (or ECP)
- SCF initial guess for low-dimension PBC systems
* Bugfix
- wfnsym of FCI solver for Dooh symmetry
- In CIAH newton solver, the special treatment of negative hessian has
been revised.
- import lock which freezes threads for functions running in background
PySCF 1.4 alpha (2017-07-24)
----------------------------
* Added
- General function to evaluate Spinor GTO on real space grids
- Dirac-Kohn-Sham (LDA functional)
- EDIIS and ADIIS
- Periodic CCSD with k-point sampling
- Periodic EOM-IP-CCSD and EOM-EA-CCSD for single k-point calculation
- spin-square value (per unit cell) of KUHF calculation
- Update interface to fciqmc for standalone executing