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@toxa81 toxa81 released this 21 Aug 12:14
· 12 commits to develop since this release
v7.6.0
21c8fd5
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Learn about vigilant mode.

Summary of changes:

  • update main licence to BSD 3-clause and simplify licence boilerplate in the sources
  • list of authors and contributors
  • generate header file with API functions for Julia bindings
  • direct reading of XML UPF-v2 files using pugixml library
  • cleanup of tests and unit tests
  • introduce real_occupation_matrix setting to enforce Hubbard matrix to be strictly real
  • add pseudopotential radial grid cutoff as a parameter instead of a hardcoded 10 a.u. value
  • add a code to generate smooth initial magnetisation at a slightly higher initialisation cost
  • 'atom' utility is updated to generate high-accuracy LAPW species
  • switch to GSL ODE solver for radial equation
  • 3-rd order radial derivatives for LAPW functions
  • API to set local and non-local occupancy matrices
  • API to return major, minor version and revision
  • issue a warning for non-optimal k-parallelization
  • remove unused input parameters from the schema and move some input parameters to a more logical location
  • use strong type for more indices
  • iterator over split index
  • save magnetisation in JSON output

Fixes:

  • sirius_add_hubbard_atom_pair() contained a bug
  • init_atoms_to_grid_idx() is now called only in magnetic case
  • performance fix for symmetrisation of muffin-tin functions and occupation matrices
  • bug-fix in IORA o1 radial integrals
  • sirius_set_nonlocal_occupation_matrix(): count spin index starting from 0
  • sirius_get_wave_functions(): handle spin index properly
  • linear solver for metals now properly handles k and k+q occupancies
  • compute and print DFT total energy and free energy separately
Assets 2
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