Lithium

Breaking

• Improved value of Bohr radius
• Made check for number of negative eigenvalues default after minimization

Fixes

• Fixed Hessian in energy in Newton-Raphson energy minimization
• Fixed output of Hessian eigenvectors for probability potential minimization
• Fixed orbital optimization for single spin-up or spin-down electron

New features

• Added gradient norm minimization for saddle point search
• Added possibility to freeze electrons during minimization and VMC propagation
• Added additional divergence criteria for minimization
• Added snr (stabilized Newton-Raphson), lm (Levenberg-Marquardt), and gd (gradient descent) method options for varmin
• Added parabolic fit for the choice of step length in linear energy minimization
• Renamed energy minimization methods for consistency (newton -> nr, lm_newton -> snr, scaled_newton -> scaled_nr, eminlin -> lin). The old names still work

Other changes

• Removed Make build
• Updated pFUnit tests to pFUnit 4.6.
• Replaced pFUnit submodule with FetchContent (CMake)
• Added support for nvfortran, ifx, and flang
• Improved Gamess output file conversion
• Improved macros by moving all changeable parameters in the line starting with 'x'

Helium

The release adds

• fixes to determinant.py in 8e2e1d
• orca support to wfgen.py
• basis set related changes
• explicit metadata for Zenodo.org

Hydrogen

Public release of Amolqc - Atoms and Molecules with Quantum Monte Carlo