DFPT centralization - #108
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* 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 This includes only loading cp2k helper functions when qmcode==cp2k * Remove out-of-date submission script
zekunlou
reviewed
Aug 25, 2026
zekunlou
reviewed
Aug 25, 2026
zekunlou
reviewed
Aug 25, 2026
zekunlou
reviewed
Aug 25, 2026
zekunlou
reviewed
Aug 25, 2026
Remove repeated move_data
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Hi @alanmlewis , just made some inline comments. I think we are good to merge when those are resolved |
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Thanks, should be all dealt with now. Please double check and approve, and I'll merge in and move onto #113. |
alanmlewis
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Aug 26, 2026
* 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>
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Updates the AIMS response examples to use the new DFPT implementation in AIMS.