Validation helper functions - #113
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…dation structures starting from SALTED predicted densities
…ling compatibility
…ReadTheDocs build Minor addition to remove the temporary omega1 and omega2 arrays after reshaping to save memory.
* Update example to be consistent with changes to AIMS DFPT routines * Add parallel test script to the response example * Replace 1k dataset with 100 molecule dataset * Add support for loading SALTED density-response predictions * Density fitting method in reciprocal space * rebase + test_cube * Default grid cube_reconstruction * Minor fixes * Polishing * polishing * Sort G vector * Calculation of overlap matrices from primitives, followed by contraction * Truncation of G vector * Vectorization of cp2k2salted.py * Minor fixes to remove ParseConfig().get_all_params() * Minor optimization of gto_rec * Optimization and split of S and w calculating functions * Identity-metric overlap matrix in real-space with pyscf * Minor fixes on cube_reconstruction.py * Reciprocal-space part of the Coulomb-metric overlap matrix (overlap_coulomb_rec) * elec_energy_forces routine called from validation.py * Save pseudopotential in basis directory * Minor fixes * Revised water_monomer_CP2K example * Revised water_monomer_CP2K example: include local_pseudo * Real-space part of the Coulomb-metric overlap matrix (overlap_coulomb_real) * Reordering of scaling factors of S and w * Updated documentation * polish density_fitting function and add test_hartree.py in CP2K example * df time of linear solution added * Add 4pi factor of the Coulomb metric in get_w_prim * gto_rec: G-vector truncation based on omega * Revised variable names * gto_rec_prim: G-vector truncation per primitive * Minor fix * Hartree energy in density_fitting * get_w_prim optimization * Core charge density in real space * overlap_coulomb_rec: minor fixes * Electrostatic energy: Ewald implementation for the electron-nucleus term * Revised omega, gmax_omega, rcut_pairs * Minor fixes * Consistent naming * Revised Ewald screening approach * Ewald for e_en and e_ee correction * New function: compute_hartree_energy * Optimized cube file reading * updated cp2k validation with Hartree new calculator * Linear solve optimization * Numba implementation for get_w_prim * dfmetric input keyword polished * Minor optimizations * Code clean-up * Update documentation * CP2K README update plus minor polishing * minor README fix * improve CP2K docs * docs expanded and salted constants added * small fix * docs polishing * constants expanded * better total charge constraint for Hartree energy * Update AIMS example to make it run more smoothly. (#112) * Update AIMS example to make it run more smoothly. This includes only loading cp2k helper functions when qmcode==cp2k * Remove out-of-date submission script * Update rho1 outputs to have consistent naming conventions with rho * Add Note in README to specify AIMS version * Update README * Update run-SALTED-parallel.sh Remove repeated move_data * Fix bug, add reorder capability for density-response --------- Co-authored-by: Theophane Bernhard <theophane.bernhard@sorbonne-universite.fr> Co-authored-by: Agustin Salcedo <agustin.salcedo@phys.ens.fr> Co-authored-by: agrisafi <agrisafi@c1383.hostmgmt.cm.adastra.cines.fr> Co-authored-by: andreagrisafi <agrisafi@login5.head.cm.adastra.cines.fr> Co-authored-by: andreagrisafi <andrea.grisafi91@gmail.com> Co-authored-by: Andrea Grisafi <andreagrisafi@Mac.homenet.telecomitalia.it>
alanmlewis
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September 2, 2026 08:31
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Adding AIMS helper functions to calculate MAEs and properties of validation structures, and % RMSEs for predicted structures.
Not yet implemented for density-response, as this is dependent on PR #108.