Releases · pyscf/pyscf

Added
- ASE band structure interface
- SOC-ECP for PBC DFT methods
- get_rho_with_derivatives() function
- PCM ISWIG surface discretization method
- grid_response support for the Stratmann grid partition scheme
- Cartesian basis support in the PCM solvent module
- gw_ac and ugw_ac methods
- meta-GGA support in multigrid methods (currently computed in a slower mode)
- SGX gradients
Improvements
- Warnings for basis-element mismatch
- Updated GTH basis set and pseudopotential databases
- Enforced real orbitals for time-reversal symmetric KSCF
- Added sanity checks to prevent bugs in the Newton solver for PBC mean-field methods
- Updated ccECP from pseudopotentiallibrary.org
- Improved PBC 2c2e integral accuracy for better numerical stability in PBC-GDF methods
- SGX implementation for improved numerical accuracy and performance
- Canonical orthogonalization by default in the SCF eigenvalue solver
- Support specifying "autoaux" as a key for auxiliary basis set
Fixes
- RSJK initialization
- Skipped printing of velocity and magnetic dipole moments when ECP is detected
- mo_coeff reshape size in PBC SCF HF DF-JK
- XYZ file parser
- A bug where PCM assigned incorrect radii to ECP atoms
- Inconsistent symmetry axis assignment for D₂h molecules (#2773)
- Load default cell and k-points in KGHF.get_hcore
- POSCAR parser bug
- Handle ghost atoms in the QM/MM interface
- Errors in AO values caused by an incorrect diffuseness estimator
- Edge case involving empty arrays in DF-JK construction for PBC DF
- Incorrect DF-MP2 energy when using jkfit in HF and rifit in MP2
- Edge case for the frozen attribute (frozen=0)
- PBC nuclear gradients in fft_jk.get_k_e1 with exxdiv=ewald
API Updates
- Set multigrid2 as the default multigrid integrator
- Smearing functions are moved to a separate module
- Set default auxbasis_response level to 2 (full response) in density-fitting Hessian methods
- Dump nelecas in mcscf chkfile
- Allow to skip .run() for intermediate instances in method chains
- In method pipelines, .run() of intermediate steps is now executed automatically
- Linear dependency for orbital bases are removed by default in SCF

Fixes
- NumPy 2.4.0 compatibility issue caused by mixing of scalar and 1D array
Improvements
- Optimization function for improved convergence and stability in smearing.

New Features
- Velocity gauge integrals and oscillator strengths for TDSCF using GTH basis sets
- High Performance CCSDT and CCSDTQ Implementation (T1-dressed formalism)
- GHF stability_slow
- Density fitting implementation for the NEVPT2
Improved
- Adjust UHF and ROHF analyze() to be compatible with msym
- Evaluate pseudo potential nonlocal term gradient on real space, the same as corresponding Fock evaluation
- Improve GPU4PySCF interface
- In pseudopotential nonlocal term gradient, if large imaginary is found, print warning instead of raise error
- Improve PBC DFT instantiation
- support complex vector for fci.direct_spin1 solver
- Reduced memory usage for pbc RSGDF
- Configurable einsum backend, supporting pytblis, tlibs-einsum and tensordot
Fixes
- KRHF gradients when exxdiv='ewald'
- segfault for qcint backend
- fix a bug in x2c, where imag part has been deprecated.
New Features and Improvements in the Molecular ADC Module
- Expanded 1-RDM Functionality:
  - Introduced 1-RDM calculation functions for CVS-IP-RADC, CVS-IP-UADC, EE-RADC, and EA-UADC methods.
  - Enhanced reference 1-RDM calculation function in UADC.
  - Updated 1-RDM functions in IP-UADC and EE-UADC to include contributions up to ADC(3).
- Expanded oscillator strengths Functionality:
  - Enabled oscillator strengths calculation for EE-RADC.
  - Introduced get_properties function for EE-RADC.
  - Updated get_trans_moments function EE-UADC to include contributions from 3rd order singlet excited amplitudes
- Advanced Orbital Control:
  - Implemented frozen orbital functionality across all ADC cases, offering greater computational efficiency and control.
- Improved Initial Guess Strategies for ADC:
  - Added CIS initial guess options for EE-UADC and EE-RADC.
  - Introduced user-defined initial guess capabilities for all ADC methods, providing increased flexibility.
- Enhanced Analysis and Output:
  - Integrated analyze_eigenvector function into EE-UADC, EE-RADC, CVS-IP-RADC, and CVS-IP-UADC for detailed analysis.
  - Added analyze_spec_factor for EE-RADC.
  - Updated analyze function for CVS-IP-RADC, CVS-IP-UADC, EE-RADC, and EA-UADC methods.
  - Improved logging in kernel and kernel_gs functions (UADC and RADC) to report the number of frozen and active orbitals.
- Bug Fixes
  - Resolved a bug in 1-RDM functions that occurred when approx_trans_moments was set to True.
  - Fixed merge conflicts.
- General Improvements
  - Replaced long floating-point numbers with fractional representations for improved precision and readability.

Added
- MCPDFT, XMS-PDFT, CMS-PDFT, and L-PDFT
- Analytical Gradients for CASSCF-PDFT, SA-CASSCF-PDFT, CMS-PDFT, and L-PDFT
- Non-adiabatic coupling vector for CMS-PDFT
- QM/MM interface for PBC systems.
- Analytical nuclear gradients for DFT+U methods
- Gaussian charge models for MM particles in QM/MM interface
- MC25 functional parameters
- Stress tensor for semi-local functioanlsGGA,
- Fixed-Size APC active space selection
Improved
- libxc interface for customizing functional parameters
- Support the 'default' key in the input for the mol.ecp and grids.atom_grid
- Print imaginary frequency as negative frequency in dump_normal_mode()
- RHF exchange performance by preserving MO information
- Improve performance of PM localization with Becke charges
- Molecular density fitting RMP2 and UMP2 support PBC gamma-point mf instance
- ASE interface to support lattice optimization and geometry optimization for PBC systems
Fixes
- to_gpu interface for solvent modules
- The mismatch exx between k-point and super-cell calculations caused by the inconsistent treatment in get_coulG and super_cell functions
- cell.KRKS() instantiation for symmetry adapted k-points
- Return converged == False if extra cycle in SCF is not converged
API changes
- move state_average_mix to CASBase
- Remove the misleading warning exp_to_discard

Added
- Analytical hessian for vv10 functional
- vv10 response contributions in TDDFT
- vv10 functionals for GKS
- Spin-seperated 4-particle density matrix for FCI
- TDDFT with C-PCM/IEF-PCM solvents and the corresponding TDDFT analytic gradients
- DFT+U for molecules and a linear-response method for determining U
- Add multigrid_numint method to setup the multigrid algorithm in DFT instances.
- Frozen orbitals for TDDFT
- EE-ADC for spin-conserved electronic excitations
Improved
- Checks and warnings for missing ECP input on heavy elements
- Auxiliary basis set assignment based on BSE database
- Support for user-defined basis set aliases
- Multigrid performance for non-orthogonal lattice
- Multigrid APIs now follow the NumInt module; multigrid is decoupled from the
  FFTDF implementation, supporting mixing of GDF and multigrid
- The treatment of dimension=0 under PBC; the PBC dimension=0 can be called
  with FFTDF, AFTDF, GDF, Multigrid integrals now.
- Breit and Gaunt integrals for non-hermitian density matrices, supporting the
  TDDFT computation with Breit and Gaunt interactions.
- Low-Memory and Efficient Implementation of RCCSD(T) lambda-equation and RDM Intermediates
Fixes
- transform_xc for 6th order XC derivatives
- Subgroups of C2h
- EXX integral computation in RSH functionals for PBC DFT with AFTDF
- Application order of solvent models and density fitting
- Slow convergence in GHF SOSCF
- Bugs in the geomeTRIC interface: max iteration, convergence check, and non-standard element symbols

Added
- Analytical PCM Hessian
- Density fitting UCCSD
- A general driver for finite difference gradients and hessian
Improved
- Assign default auxiliary basis for def2-mtzvp and def2-mtzvpp
- Better initial guess for smearing
- libxc interface for passing omega in composite functionals
- The tolerance in geometry when identifying point group symmetry
- Adjust PBC GDF eigenvalue decomposition accuracy
- Special treatment in PBC GDF for dimension=0 systems
- The density matrices computation performance of fci_dhf_slow
Fixes
- Dimension bug in spinor X2C code
- C-PCM and SS(V)PE gradients
- Complex density matrices for DFHF
- Fixes COSMO-RS functionality
- DF auxiliary basis assignment for ghost atoms
- Lattice sum range issue for low-dimensional systems
- The precision when dumping molecular geometry in fromfile/fromstring function
- kpts_band in the rsdf method.

Added
- The ccpy extension (https://github.com/piecuch-group/ccpy) which enables various Coupled cluster methods
- COSMO-RS functionality
- DFMP2 and RPA for UHF reference
- Add functions to read and write Cell geometry, allowing Direct or Cartesian in VASP input
- Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods
- libqcschema module to load qcschema json
Improved
- Integral screening for Gaunt and Breit term
- Performance and multi-threading efficiency of DFMP2 and RPA, gaining 4x - 8x speedups
- Stability analysis for extended system, matching with molecular version
- Update to Libxc 7.0
- Adjust TDDFT amplitudes to follow the CIS convention
- Accelerate DFT density and XC potential, especially for MGGA.
- Automatically apply SCF initial guess from existing wavefunction.
- Improve the first order derivatives of density fitting J/K matrices for non-hermitian density matrices.
- Improve TDDFT diagonalization numerical stability.
- Remove redundant integral computation for SR-only (such as HSE) and LR-only (such as wb97) RSH functionals
Fixes
- ASE interfaces regarding to the API changes in ASE v3.11.0
- Missing conj() for t2 amps in GCCSD and UCCSD routines
- UCCSD damping
- Fix biased implementation for the becke radi method.
- Fix DFT define_xc_ interface and examples.
- Fix SR-ERI integral screening estimator.
- Fix CCSD two-particle density matrix for complex orbitals.
- Take cell.rcut into account when generating becke grids for low-dimensional systems.

Added
- Superposition of Atomic Potentials (SAP) initial guess for SCF methods.
- Supports pickle serialization for all methods.
- ADC 1-particle density matrix and dipole moment.
- Spin-separated 3-RDMs.
- Traceless quadrupole moment for SCF methods.
- Supports for fractional coordinates in Cell.
- Population analysis for KSCF.
- A, B matrices for k-point TDRKS.
- AutoAux scheme for generating auxiliary basis sets.
Improved
- Automatic cleanup for HDF5 temporary files.
- Saves CI coefficients for SA-CASSCF to chkfile.
- UHF/UKS initial guess with better spin-symmetry breaking code.
- New attribute .cycles in SCF methods and CC methods to save iteration counts.
- FFT performance.
- CPHF convergence in nuclear hessian.
- Eigenvalue solver for linear response theory.
- Enhance TDDFT code with symmetry adaptation in diagonalization.
- More efficient PBC-CDERI loading.
Fixes
- The missing atomic radius parameters for the Treutler-Ahlrichs scheme in DFT grids
- Symmetry adapted GHF with complex orbitals.
- Complex-valued FCI matvec operation.
- Bug in Smearing-RHF for odd number of electrons and disable Smearing-ROHF.
- MP2 FNO bug when pct_occ=1 .
- DHF dipole moment.
- Bug in PBC ECP integral.
- Bug in parser for spin-orbit ECPs.
- Wrong transition dipoles of triplet TDDFT states.
- GHF-X2C dipole moment.
- FCI symmetry validation code for cylindrical symmetry.
- Missing complex conjugation for complex orbitals in SymAdaptedGHF.
- Custom UHF objects using the Hamiltonian in FCIDUMP.

Fixes
- Compatibility issues for NumPy 2.0 release.

Improved
- Allow for custom options for opening h5py file.
- Linear dependency threshold for density fitting auxiliary basis.
Fixes
- Compatibility issues due for NumPy 2.0 release.

Uh oh!

Releases: pyscf/pyscf

PySCF v2.13.0 release

Uh oh!

PySCF v2.12.1 release

Uh oh!

PySCF v2.12.0 release

Uh oh!

PySCF v2.11.0 release

Uh oh!

PySCF v2.10.0 release

Uh oh!

PySCF v2.9.0 release

Uh oh!

PySCF v2.8.0 release

Uh oh!

PySCF v2.7.0 release

Uh oh!

PySCF v2.6.2 release

Uh oh!

PySCF v2.6.1 release

Uh oh!