Changelog

v 0.4.0 (in progress)

  • Added

    • slater.tressian_dot method returning third derivatives pre-contracted with the backflow Jacobian, and its documentation in slater.rst

    • Quick start guide and MPI parallelisation page in documentation

    • Documented all previously undocumented input keywords (GAUTOL, OPT_DTVMC, OPT_MAXITER, OPT_NOCTF_CYCLES, POSTFIT_VMC, OPT_FIXNL, VM_SMOOTH_LIMIT, VM_W_MAX, VM_W_MIN, EMIN_XI_VALUE, DMC_METHOD, LIMDMC, ALIMIT, NUCLEUS_GF_MODS, EBEST_AV_WINDOW, BACKFLOW)

    • drift_velocity and energy_parameters_d1 sections in wfn.rst

    • OPT_ORBITALS and USE_TMOVE keywords in config.rst

    • DMC tutorial page (dmc.rst): drift-diffusion, velocity limiting, branching, population control, T-move, load balancing

  • Fixes

    • Input keywords parsed with wrong type: VM_W_MAX, VM_W_MIN, EMIN_XI_VALUE read as booleans instead of floats, NON_LOCAL_GRID as boolean instead of integer; LIMDMC misspelled as “limdmct” so the keyword was silently ignored

    • Misleading NUMBA_NUM_THREADS advice in parallel.rst: JIT kernels are single-threaded

    • Cusp initialisation description in cusp.rst: Cusp is created by CuspFactory, not by Slater

    • Missing underscores in DMC_EQUIL_NBLOCK and DMC_STATS_NBLOCK keyword names in config.rst

    • Third derivatives of Slater orbitals: yyy and zzz components of tressian_matrix used the x-component of the angular gradient, and tressian doubled one ordering of the triple-product trace instead of summing both (verified against numerical derivatives on Ne)

    • False trace-reversal identity in tressian snippets of slater.rst

    • Broken Numba documentation link in index.rst

    • Incorrect output description for kinetic_energy_parameters_d1 in wfn.rst

    • Missing backflow-parameters formula in kinetic_energy_parameters_d1 section of wfn.rst

    • Incorrect output description for nonlocal_energy_parameters_d1 and missing sign in kinetic energy derivative in wfn.rst

    • Methods summary in wfn.rst attributed to Slater class instead of Wfn

    • Duplicate Sphinx anchor intermediate data between jastrow.rst and backflow.rst

    • Duplicate Sphinx anchor value between wfn.rst and slater.rst

    • Typo “Input parameter are supported” → “Input parameters supported” in config.rst

  • Improved

    • Speed up backflow optimization: kinetic_energy_parameters_d1 uses slater.tressian_dot to avoid materializing the (3N)³ tressian tensor, vectorized bf_d1 loop and fused reduction loop in backflow_laplacian_parameters_d1

    • Cusp correction page expanded with physical motivation, correction scheme, and API reference

v 0.3.0 (2025-10-30)

  • Added
  • Improved

    • Improve Jastrow speed by 20%

    • scipy.optimize.least_squares optimization in one thread

    • Add tests

  • Fixes

    • Remove np.float_ as it not supported in Numpy 2.X

    • Fix reweighted VMC variance optimization.

v 0.2.0 (2024-10-30)

  • Added

    • Pseudopotential for VMC and DMC (with T-move)

  • Improved

    • Use Horner Scheme in Jastrow term

    • Electron-by-Electron (EBES) sampling in DMC

    • Use structrefs instead of jitclasses

  • Fixes

    • System with only up- or only down- electrons (i.e H-atom)

v 0.1.0 (2023-10-30)

  • Added

    • Orbital file formats: gwfn.data, stowfn.data

    • Multi-determinant expansions

    • 3-term Jastrow factor and 3-term backflow transformation

    • Configuration-by-configuration (CBCS) sampling

    • Partial cusp correction according to A. Ma, M. D. Towler, N. D. Drummond, and R. J. Needs, without rc optimization

    • MPI parallelization

    • VMC and DMC energy calculation, varmin and emin optimization