Releases · pyscf/pyscf

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.

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.

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Releases: pyscf/pyscf

PySCF v2.12.1 release

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PySCF v2.12.0 release

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PySCF v2.11.0 release

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PySCF v2.10.0 release

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PySCF v2.9.0 release

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PySCF v2.8.0 release

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PySCF v2.7.0 release

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PySCF v2.6.2 release

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PySCF v2.6.1 release

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PySCF v2.6.0 release

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