cp2k-openmpi-devel-2024.3-2.fc42 in Fedora Rawhide
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Package Info (Data from x86_64 build)
🠗 Changelog
🠗 Dependencies
🠗 Provides
🠗 Files
Changelog
| Date | Author | Change |
|---|---|---|
| 2024-10-28 | Cristian Le <cristian dot le at mpsd dot mpg dot de> - 2024.3-2 | - Rebuild for dbcsr 2.7.0 |
| 2024-10-24 | Packit <hello at packit dot dev> - 2024.3-1 | - Update to 2024.3 upstream release |
| 2024-10-24 | Zbigniew Jędrzejewski-Szmek <zbyszek at in dot waw dot pl> - 2024.1-13 | - Apply patches to make build reproducible |
| 2024-10-24 | Zbigniew Jędrzejewski-Szmek <zbyszek at in dot waw dot pl> - 2024.1-12 | - Drop unneeded call to modules.sh |
| 2024-10-12 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 2024.1-11 | - [skip changelog] add patch to fix broken detection logic |
| 2024-10-12 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 2024.1-10 | - [skip changelog] fix comment format |
| 2024-10-12 | Susi Lehtola <jussilehtola at fedoraproject dot org> | - Rebuild against libxc 7.0.0 in rawhide |
| 2024-07-21 | Antonio Trande <sagitter at fedoraproject dot org> - 2024.1-8 | - Rebuild again for spglib-2.5.0 |
| 2024-07-21 | Antonio Trande <sagitter at fedoraproject dot org> - 2024.1-7 | - Rebuild for spglib-2.5.0 |
| 2024-07-17 | Fedora Release Engineering <releng at fedoraproject dot org> - 2024.1-6 | - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild |
Dependencies
- cp2k-openmpi = 2024.3-2.fc42
Provides
- cp2k-openmpi-devel
- cp2k-openmpi-devel(x86-64)
Files
- usr/
- lib64/
- gfortran/
- modules/
- openmpi/
- cp2k/
- admm_dm_methods.mod
- admm_dm_types.mod
- admm_methods.mod
- admm_types.mod
- admm_utils.mod
- ai_angmom.mod
- ai_contraction.mod
- ai_contraction_sphi.mod
- ai_coulomb.mod
- ai_coulomb_test.mod
- ai_derivatives.mod
- ai_elec_field.mod
- ai_eri_debug.mod
- ai_fermi_contact.mod
- ai_kinetic.mod
- ai_moments.mod
- ai_onecenter.mod
- ai_oneelectron.mod
- ai_operator_ra2m.mod
- ai_operators_r12.mod
- ai_os_rr.mod
- ai_overlap.mod
- ai_overlap3.mod
- ai_overlap3_debug.mod
- ai_overlap_aabb.mod
- ai_overlap_debug.mod
- ai_overlap_ppl.mod
- ai_spin_orbit.mod
- ai_verfc.mod
- al_system_dynamics.mod
- al_system_init.mod
- al_system_mapping.mod
- al_system_types.mod
- almo_scf.mod
- almo_scf_diis_types.mod
- almo_scf_env_methods.mod
- almo_scf_lbfgs_types.mod
- almo_scf_methods.mod
- almo_scf_optimizer.mod
- almo_scf_qs.mod
- almo_scf_types.mod
- ao_util.mod
- arnoldi_api.mod
- arnoldi_data_methods.mod
- arnoldi_geev.mod
- arnoldi_methods.mod
- arnoldi_types.mod
- atom.mod
- atom_admm_methods.mod
- atom_basis.mod
- atom_electronic_structure.mod
- atom_energy.mod
- atom_fit.mod
- atom_grb.mod
- atom_kind_orbitals.mod
- atom_operators.mod
- atom_optimization.mod
- atom_output.mod
- atom_pseudo.mod
- atom_set_basis.mod
- atom_sgp.mod
- atom_types.mod
- atom_upf.mod
- atom_utils.mod
- atom_xc.mod
- atomic_charges.mod
- atomic_kind_list_types.mod
- atomic_kind_types.mod
- atoms_input.mod
- atprop_types.mod
- auto_basis.mod
- aux_basis_set.mod
- averages_types.mod
- barostat_types.mod
- barostat_utils.mod
- base_hooks.mod
- basis_set_container_types.mod
- basis_set_output.mod
- basis_set_types.mod
- bessel_lib.mod
- beta_gamma_psi.mod
- bfgs_optimizer.mod
- bibliography.mod
- block_p_types.mod
- bse_full_diag.mod
- bse_iterative.mod
- bse_main.mod
- bse_util.mod
- bsse.mod
- callgraph.mod
- cell_methods.mod
- cell_opt.mod
- cell_opt_types.mod
- cell_opt_utils.mod
- cell_types.mod
- cg_optimizer.mod
- cg_test.mod
- cg_utils.mod
- colvar_methods.mod
- colvar_types.mod
- colvar_utils.mod
- commutator_rkinetic.mod
- commutator_rpnl.mod
- constants_operator.mod
- constraint.mod
- constraint_3x3.mod
- constraint_4x6.mod
- constraint_clv.mod
- constraint_fxd.mod
- constraint_util.mod
- constraint_vsite.mod
- construct_shg.mod
- core_ae.mod
- core_ppl.mod
- core_ppnl.mod
- cp2k_debug.mod
- cp2k_info.mod
- cp2k_runs.mod
- cp2k_shell.mod
- cp_array_sort.mod
- cp_array_utils.mod
- cp_blacs_env.mod
- cp_blacs_types.mod
- cp_cfm_basic_linalg.mod
- cp_cfm_diag.mod
- cp_cfm_types.mod
- cp_control_types.mod
- cp_control_utils.mod
- cp_dbcsr_api.mod
- cp_dbcsr_cholesky.mod
- cp_dbcsr_cp2k_link.mod
- cp_dbcsr_diag.mod
- cp_dbcsr_operations.mod
- cp_dbcsr_output.mod
- cp_ddapc.mod
- cp_ddapc_forces.mod
- cp_ddapc_methods.mod
- cp_ddapc_types.mod
- cp_ddapc_util.mod
- cp_dlaf_utils_api.mod
- cp_eri_mme_interface.mod
- cp_error_handling.mod
- cp_external_control.mod
- cp_files.mod
- cp_fm_basic_linalg.mod
- cp_fm_cholesky.mod
- cp_fm_cusolver_api.mod
- cp_fm_diag.mod
- cp_fm_diag_utils.mod
- cp_fm_dlaf_api.mod
- cp_fm_elpa.mod
- cp_fm_pool_types.mod
- cp_fm_struct.mod
- cp_fm_types.mod
- cp_iter_types.mod
- cp_lbfgs.mod
- cp_lbfgs_geo.mod
- cp_lbfgs_optimizer_gopt.mod
- cp_linked_list_fm.mod
- cp_linked_list_input.mod
- cp_linked_list_pw.mod
- cp_linked_list_xc_deriv.mod
- cp_log_handling.mod
- cp_min_heap.mod
- cp_output_handling.mod
- cp_parser_buffer_types.mod
- cp_parser_ilist_methods.mod
- cp_parser_ilist_types.mod
- cp_parser_inpp_methods.mod
- cp_parser_inpp_types.mod
- cp_parser_methods.mod
- cp_parser_status_types.mod
- cp_parser_types.mod
- cp_realspace_grid_cube.mod
- cp_realspace_grid_init.mod
- cp_result_methods.mod
- cp_result_types.mod
- cp_spline_utils.mod
- cp_subsys_methods.mod
- cp_subsys_types.mod
- cp_symmetry.mod
- cp_units.mod
- cryssym.mod
- csvr_system_dynamics.mod
- csvr_system_init.mod
- csvr_system_mapping.mod
- csvr_system_types.mod
- csvr_system_utils.mod
- ct_methods.mod
- ct_types.mod
- cube_utils.mod
- d3_poly.mod
- damping_dipole_types.mod
- dbcsr_vector.mod
- dbm_api.mod
- dbm_tests.mod
- dbt_allocate_wrap.mod
- dbt_api.mod
- dbt_array_list_methods.mod
- dbt_block.mod
- dbt_index.mod
- dbt_io.mod
- dbt_methods.mod
- dbt_reshape_ops.mod
- dbt_split.mod
- dbt_tas_base.mod
- dbt_tas_global.mod
- dbt_tas_io.mod
- dbt_tas_mm.mod
- dbt_tas_reshape_ops.mod
- dbt_tas_split.mod
- dbt_tas_test.mod
- dbt_tas_types.mod
- dbt_tas_util.mod
- dbt_test.mod
- dbt_types.mod
- dct.mod
- debug_os_integrals.mod
- deepmd_wrapper.mod
- dft_plus_u.mod
- dg_rho0_types.mod
- dg_types.mod
- dgemm_counter_types.mod
- dgs.mod
- dielectric_methods.mod
- dielectric_types.mod
- dimer_methods.mod
- dimer_types.mod
- dimer_utils.mod
- dirichlet_bc_methods.mod
- dirichlet_bc_types.mod
- distribution_1d_types.mod
- distribution_2d_types.mod
- distribution_methods.mod
- dkh_main.mod
- dm_ls_chebyshev.mod
- dm_ls_scf.mod
- dm_ls_scf_create.mod
- dm_ls_scf_curvy.mod
- dm_ls_scf_methods.mod
- dm_ls_scf_qs.mod
- dm_ls_scf_types.mod
- domain_submatrix_methods.mod
- domain_submatrix_types.mod
- ec_efield_local.mod
- ec_env_types.mod
- ec_environment.mod
- ec_methods.mod
- ec_orth_solver.mod
- ed_analysis.mod
- efield_tb_methods.mod
- efield_utils.mod
- eigenvalueproblems.mod
- eip_environment.mod
- eip_environment_types.mod
- eip_silicon.mod
- embed_environment.mod
- embed_main.mod
- embed_types.mod
- energy_corrections.mod
- environment.mod
- eri_mme_error_control.mod
- eri_mme_gaussian.mod
- eri_mme_integrate.mod
- eri_mme_lattice_summation.mod
- eri_mme_test.mod
- eri_mme_types.mod
- eri_mme_util.mod
- et_coupling.mod
- et_coupling_proj.mod
- et_coupling_types.mod
- ewald_environment_types.mod
- ewald_methods_tb.mod
- ewald_pw_methods.mod
- ewald_pw_types.mod
- ewald_spline_util.mod
- ewalds.mod
- ewalds_multipole.mod
- ex_property_calculation.mod
- excited_states.mod
- exclusion_types.mod
- exstates_types.mod
- extended_system_dynamics.mod
- extended_system_init.mod
- extended_system_mapping.mod
- extended_system_types.mod
- external_potential_methods.mod
- external_potential_types.mod
- f77_interface.mod
- farming_methods.mod
- farming_types.mod
- fermi_utils.mod
- fft_kinds.mod
- fft_lib.mod
- fft_plan.mod
- fft_tools.mod
- fftsg_lib.mod
- fftw3_lib.mod
- fist_efield_methods.mod
- fist_efield_types.mod
- fist_energy_types.mod
- fist_environment.mod
- fist_environment_types.mod
- fist_force.mod
- fist_intra_force.mod
- fist_main.mod
- fist_neighbor_list_control.mod
- fist_neighbor_list_types.mod
- fist_neighbor_lists.mod
- fist_nonbond_env_types.mod
- fist_nonbond_force.mod
- fist_pol_scf.mod
- force_env_methods.mod
- force_env_types.mod
- force_env_utils.mod
- force_field_kind_types.mod
- force_field_types.mod
- force_fields.mod
- force_fields_all.mod
- force_fields_ext.mod
- force_fields_input.mod
- force_fields_util.mod
- fp_methods.mod
- fp_types.mod
- fparser.mod
- free_energy_methods.mod
- free_energy_types.mod
- gamma.mod
- gapw_1c_basis_set.mod
- gaussian_gridlevels.mod
- generic_os_integrals.mod
- generic_shg_integrals.mod
- generic_shg_integrals_init.mod
- geo_opt.mod
- glbopt_callback.mod
- glbopt_history.mod
- glbopt_input.mod
- glbopt_master.mod
- glbopt_mincrawl.mod
- glbopt_minhop.mod
- glbopt_worker.mod
- gle_system_dynamics.mod
- gle_system_types.mod
- global_types.mod
- gopt_f_methods.mod
- gopt_f_types.mod
- gopt_param_types.mod
- graph_methods.mod
- graph_utils.mod
- graphcon.mod
- grid_api.mod
- group_dist_types.mod
- grrm_utils.mod
- gw_communication.mod
- gw_integrals.mod
- gw_kp_to_real_space_and_back.mod
- gw_large_cell_gamma.mod
- gw_main.mod
- gw_small_cell_full_kp.mod
- gw_utils.mod
- hartree_local_methods.mod
- hartree_local_types.mod
- hdf5_wrapper.mod
- header.mod
- helium_common.mod
- helium_interactions.mod
- helium_io.mod
- helium_methods.mod
- helium_nnp.mod
- helium_sampling.mod
- helium_types.mod
- helium_worm.mod
- hfx_admm_utils.mod
- hfx_communication.mod
- hfx_compression_core_methods.mod
- hfx_compression_methods.mod
- hfx_contract_block.mod
- hfx_contraction_methods.mod
- hfx_derivatives.mod
- hfx_energy_potential.mod
- hfx_exx.mod
- hfx_helpers.mod
- hfx_libint_interface.mod
- hfx_load_balance_methods.mod
- hfx_pair_list_methods.mod
- hfx_pw_methods.mod
- hfx_ri.mod
- hfx_ri_kp.mod
- hfx_screening_methods.mod
- hfx_types.mod
- hirshfeld_methods.mod
- hirshfeld_types.mod
- iao_analysis.mod
- iao_types.mod
- input_constants.mod
- input_cp2k.mod
- input_cp2k_almo.mod
- input_cp2k_as.mod
- input_cp2k_atom.mod
- input_cp2k_atprop.mod
- input_cp2k_barostats.mod
- input_cp2k_binary_restarts.mod
- input_cp2k_check.mod
- input_cp2k_colvar.mod
- input_cp2k_constraints.mod
- input_cp2k_dft.mod
- input_cp2k_distribution.mod
- input_cp2k_ec.mod
- input_cp2k_eip.mod
- input_cp2k_embed.mod
- input_cp2k_exstate.mod
- input_cp2k_external.mod
- input_cp2k_field.mod
- input_cp2k_force_eval.mod
- input_cp2k_free_energy.mod
- input_cp2k_global.mod
- input_cp2k_hfx.mod
- input_cp2k_kpoints.mod
- input_cp2k_loc.mod
- input_cp2k_ls.mod
- input_cp2k_md.mod
- input_cp2k_mixed.mod
- input_cp2k_mm.mod
- input_cp2k_motion.mod
- input_cp2k_motion_print.mod
- input_cp2k_mp2.mod
- input_cp2k_neb.mod
- input_cp2k_negf.mod
- input_cp2k_nnp.mod
- input_cp2k_opt.mod
- input_cp2k_poisson.mod
- input_cp2k_print_dft.mod
- input_cp2k_projection_rtp.mod
- input_cp2k_properties_dft.mod
- input_cp2k_pwdft.mod
- input_cp2k_qmmm.mod
- input_cp2k_qs.mod
- input_cp2k_read.mod
- input_cp2k_resp.mod
- input_cp2k_restarts.mod
- input_cp2k_restarts_util.mod
- input_cp2k_rsgrid.mod
- input_cp2k_scf.mod
- input_cp2k_se.mod
- input_cp2k_subsys.mod
- input_cp2k_tb.mod
- input_cp2k_thermostats.mod
- input_cp2k_tmc.mod
- input_cp2k_transport.mod
- input_cp2k_vib.mod
- input_cp2k_voronoi.mod
- input_cp2k_xas.mod
- input_cp2k_xc.mod
- input_enumeration_types.mod
- input_keyword_types.mod
- input_optimize_basis.mod
- input_optimize_input.mod
- input_parsing.mod
- input_restart_force_eval.mod
- input_restart_rng.mod
- input_section_types.mod
- input_val_types.mod
- integration_grid_types.mod
- integrator.mod
- integrator_utils.mod
- ipi_driver.mod
- ipi_environment.mod
- ipi_environment_types.mod
- ipi_server.mod
- iterate_matrix.mod
- kahan_sum.mod
- kg_correction.mod
- kg_environment.mod
- kg_environment_types.mod
- kg_tnadd_mat.mod
- kg_vertex_coloring_methods.mod
- kinds.mod
- kpoint_coulomb_2c.mod
- kpoint_io.mod
- kpoint_methods.mod
- kpoint_transitional.mod
- kpoint_types.mod
- kpsym.mod
- lapack.mod
- lazy.mod
- lebedev.mod
- libcp2k.mod
- libgrpp_integrals.mod
- libint_2c_3c.mod
- libint_wrapper.mod
- library_tests.mod
- linear_systems.mod
- linesearch.mod
- list.mod
- list_callstackentry.mod
- list_routinereport.mod
- list_routinestat.mod
- list_timerenv.mod
- local_gemm_api.mod
- localization_tb.mod
- lri_compression.mod
- lri_environment_init.mod
- lri_environment_methods.mod
- lri_environment_types.mod
- lri_forces.mod
- lri_integrals.mod
- lri_ks_methods.mod
- lri_optimize_ri_basis.mod
- lri_optimize_ri_basis_types.mod
- ls_matrix_exp.mod
- machine.mod
- manybody_allegro.mod
- manybody_deepmd.mod
- manybody_eam.mod
- manybody_gal.mod
- manybody_gal21.mod
- manybody_nequip.mod
- manybody_potential.mod
- manybody_quip.mod
- manybody_siepmann.mod
- manybody_tersoff.mod
- mao_basis.mod
- mao_methods.mod
- mao_optimizer.mod
- mao_types.mod
- mao_wfn_analysis.mod
- mathconstants.mod
- mathlib.mod
- matrix_exp.mod
- maxwell_solver_interface.mod
- mc_control.mod
- mc_coordinates.mod
- mc_ensembles.mod
- mc_environment_types.mod
- mc_ge_moves.mod
- mc_misc.mod
- mc_move_control.mod
- mc_moves.mod
- mc_run.mod
- mc_types.mod
- md_conserved_quantities.mod
- md_ener_types.mod
- md_energies.mod
- md_environment_types.mod
- md_run.mod
- md_util.mod
- md_vel_utils.mod
- mdctrl_methods.mod
- mdctrl_types.mod
- memory_utilities.mod
- message_passing.mod
- metadynamics.mod
- metadynamics_types.mod
- metadynamics_utils.mod
- min_basis_set.mod
- minbas_methods.mod
- minbas_wfn_analysis.mod
- minimax_exp.mod
- minimax_exp_gw.mod
- minimax_exp_k15.mod
- minimax_exp_k53.mod
- minimax_rpa.mod
- mixed_cdft_methods.mod
- mixed_cdft_types.mod
- mixed_cdft_utils.mod
- mixed_energy_types.mod
- mixed_environment.mod
- mixed_environment_types.mod
- mixed_environment_utils.mod
- mixed_main.mod
- mltfftsg_tools.mod
- mm_collocate_potential.mod
- mm_mapping_library.mod
- mode_selective.mod
- mol_force.mod
- molden_utils.mod
- molecular_dipoles.mod
- molecular_moments.mod
- molecular_states.mod
- molecule_kind_list_types.mod
- molecule_kind_types.mod
- molecule_list_types.mod
- molecule_types.mod
- molsym.mod
- moments_utils.mod
- motion_utils.mod
- mp2.mod
- mp2_cphf.mod
- mp2_direct_method.mod
- mp2_eri.mod
- mp2_eri_gpw.mod
- mp2_gpw.mod
- mp2_gpw_method.mod
- mp2_grids.mod
- mp2_integrals.mod
- mp2_laplace.mod
- mp2_optimize_ri_basis.mod
- mp2_ri_2c.mod
- mp2_ri_gpw.mod
- mp2_ri_grad.mod
- mp2_ri_grad_util.mod
- mp2_ri_libint.mod
- mp2_setup.mod
- mp2_types.mod
- mp_perf_env.mod
- mp_perf_test.mod
- mscfg_methods.mod
- mscfg_types.mod
- mt_util.mod
- mulliken.mod
- multipole_types.mod
- neb_io.mod
- neb_md_utils.mod
- neb_methods.mod
- neb_opt_utils.mod
- neb_types.mod
- neb_utils.mod
- negf_alloc_types.mod
- negf_atom_map.mod
- negf_control_types.mod
- negf_env_types.mod
- negf_green_cache.mod
- negf_green_methods.mod
- negf_integr_cc.mod
- negf_integr_simpson.mod
- negf_integr_utils.mod
- negf_matrix_utils.mod
- negf_methods.mod
- negf_subgroup_types.mod
- negf_vectors.mod
- nnp_acsf.mod
- nnp_environment.mod
- nnp_environment_types.mod
- nnp_force.mod
- nnp_model.mod
- offload_api.mod
- optbas_fenv_manipulation.mod
- optbas_opt_utils.mod
- optimize_basis.mod
- optimize_basis_types.mod
- optimize_basis_utils.mod
- optimize_dmfet_potential.mod
- optimize_embedding_potential.mod
- optimize_input.mod
- orbital_pointers.mod
- orbital_symbols.mod
- orbital_transformation_matrices.mod
- outer_scf_control_types.mod
- pair_potential.mod
- pair_potential_coulomb.mod
- pair_potential_types.mod
- pair_potential_util.mod
- pao_input.mod
- pao_io.mod
- pao_linpot_full.mod
- pao_linpot_rotinv.mod
- pao_main.mod
- pao_methods.mod
- pao_ml.mod
- pao_ml_descriptor.mod
- pao_ml_gaussprocess.mod
- pao_ml_neuralnet.mod
- pao_optimizer.mod
- pao_param.mod
- pao_param_equi.mod
- pao_param_exp.mod
- pao_param_fock.mod
- pao_param_gth.mod
- pao_param_linpot.mod
- pao_param_methods.mod
- pao_potentials.mod
- pao_types.mod
- parallel_gemm_api.mod
- parallel_rng_types.mod
- particle_list_types.mod
- particle_methods.mod
- particle_types.mod
- paw_basis_types.mod
- paw_proj_set_types.mod
- periodic_table.mod
- pexsi_interface.mod
- pexsi_methods.mod
- pexsi_types.mod
- physcon.mod
- pint_gle.mod
- pint_io.mod
- pint_methods.mod
- pint_normalmode.mod
- pint_piglet.mod
- pint_pile.mod
- pint_public.mod
- pint_qtb.mod
- pint_staging.mod
- pint_transformations.mod
- pint_types.mod
- pme.mod
- pme_tools.mod
- population_analyses.mod
- post_scf_bandstructure_methods.mod
- post_scf_bandstructure_types.mod
- post_scf_bandstructure_utils.mod
- powell.mod
- preconditioner.mod
- preconditioner_apply.mod
- preconditioner_makes.mod
- preconditioner_solvers.mod
- preconditioner_types.mod
- print_messages.mod
- ps_implicit_methods.mod
- ps_implicit_types.mod
- ps_wavelet_base.mod
- ps_wavelet_fft3d.mod
- ps_wavelet_kernel.mod
- ps_wavelet_methods.mod
- ps_wavelet_scaling_function.mod
- ps_wavelet_types.mod
- ps_wavelet_util.mod
- pw_copy_all.mod
- pw_env_methods.mod
- pw_env_types.mod
- pw_fpga.mod
- pw_gpu.mod
- pw_grid_info.mod
- pw_grid_types.mod
- pw_grids.mod
- pw_methods.mod
- pw_poisson_methods.mod
- pw_poisson_read_input.mod
- pw_poisson_types.mod
- pw_pool_types.mod
- pw_spline_utils.mod
- pw_types.mod
- pwdft_environment.mod
- pwdft_environment_types.mod
- qcschema.mod
- qmmm_create.mod
- qmmm_elpot.mod
- qmmm_ff_fist.mod
- qmmm_force.mod
- qmmm_gaussian_data.mod
- qmmm_gaussian_init.mod
- qmmm_gaussian_input.mod
- qmmm_gaussian_types.mod
- qmmm_gpw_energy.mod
- qmmm_gpw_forces.mod
- qmmm_image_charge.mod
- qmmm_init.mod
- qmmm_links_methods.mod
- qmmm_per_elpot.mod
- qmmm_pw_grid.mod
- qmmm_se_energy.mod
- qmmm_se_forces.mod
- qmmm_tb_coulomb.mod
- qmmm_tb_methods.mod
- qmmm_topology_util.mod
- qmmm_types.mod
- qmmm_types_low.mod
- qmmm_util.mod
- qmmmx_create.mod
- qmmmx_force.mod
- qmmmx_types.mod
- qmmmx_update.mod
- qmmmx_util.mod
- qs_2nd_kernel_ao.mod
- qs_active_space_methods.mod
- qs_active_space_types.mod
- qs_active_space_utils.mod
- qs_atomic_block.mod
- qs_band_structure.mod
- qs_basis_gradient.mod
- qs_basis_rotation_methods.mod
- qs_block_davidson_types.mod
- qs_cdft_methods.mod
- qs_cdft_opt_types.mod
- qs_cdft_scf_utils.mod
- qs_cdft_types.mod
- qs_cdft_utils.mod
- qs_charge_mixing.mod
- qs_chargemol.mod
- qs_charges_types.mod
- qs_collocate_density.mod
- qs_commutators.mod
- qs_condnum.mod
- qs_core_energies.mod
- qs_core_hamiltonian.mod
- qs_dcdr.mod
- qs_dcdr_ao.mod
- qs_dcdr_utils.mod
- qs_density_matrices.mod
- qs_density_mixing_types.mod
- qs_dftb3_methods.mod
- qs_dftb_coulomb.mod
- qs_dftb_dispersion.mod
- qs_dftb_matrices.mod
- qs_dftb_parameters.mod
- qs_dftb_types.mod
- qs_dftb_utils.mod
- qs_diis.mod
- qs_diis_types.mod
- qs_dispersion_d4.mod
- qs_dispersion_nonloc.mod
- qs_dispersion_pairpot.mod
- qs_dispersion_types.mod
- qs_dispersion_utils.mod
- qs_dos.mod
- qs_efield_berry.mod
- qs_efield_local.mod
- qs_elec_field.mod
- qs_electric_field_gradient.mod
- qs_elf_methods.mod
- qs_energy.mod
- qs_energy_init.mod
- qs_energy_matrix_w.mod
- qs_energy_types.mod
- qs_energy_utils.mod
- qs_energy_window.mod
- qs_environment.mod
- qs_environment_methods.mod
- qs_environment_types.mod
- qs_epr_hyp.mod
- qs_external_density.mod
- qs_external_potential.mod
- qs_fb_atomic_halo_types.mod
- qs_fb_atomic_matrix_methods.mod
- qs_fb_buffer_types.mod
- qs_fb_com_tasks_types.mod
- qs_fb_distribution_methods.mod
- qs_fb_env_methods.mod
- qs_fb_env_types.mod
- qs_fb_filter_matrix_methods.mod
- qs_fb_hash_table_types.mod
- qs_fb_input.mod
- qs_fb_matrix_data_types.mod
- qs_fb_trial_fns_types.mod
- qs_fermi_contact.mod
- qs_force.mod
- qs_force_types.mod
- qs_fxc.mod
- qs_gamma2kp.mod
- qs_gapw_densities.mod
- qs_gcp_method.mod
- qs_gcp_types.mod
- qs_gcp_utils.mod
- qs_grid_atom.mod
- qs_gspace_mixing.mod
- qs_harmonics_atom.mod
- qs_hash_table_functions.mod
- qs_initial_guess.mod
- qs_integral_utils.mod
- qs_integrate_potential.mod
- qs_integrate_potential_product.mod
- qs_integrate_potential_single.mod
- qs_interactions.mod
- qs_kernel_methods.mod
- qs_kernel_types.mod
- qs_kind_types.mod
- qs_kinetic.mod
- qs_kpp1_env_methods.mod
- qs_kpp1_env_types.mod
- qs_ks_apply_restraints.mod
- qs_ks_atom.mod
- qs_ks_methods.mod
- qs_ks_qmmm_methods.mod
- qs_ks_qmmm_types.mod
- qs_ks_reference.mod
- qs_ks_types.mod
- qs_ks_utils.mod
- qs_linres_atom_current.mod
- qs_linres_current.mod
- qs_linres_current_utils.mod
- qs_linres_epr_nablavks.mod
- qs_linres_epr_ownutils.mod
- qs_linres_epr_utils.mod
- qs_linres_issc_utils.mod
- qs_linres_kernel.mod
- qs_linres_methods.mod
- qs_linres_module.mod
- qs_linres_nmr_epr_common_utils.mod
- qs_linres_nmr_shift.mod
- qs_linres_nmr_utils.mod
- qs_linres_op.mod
- qs_linres_polar_utils.mod
- qs_linres_types.mod
- qs_loc_dipole.mod
- qs_loc_main.mod
- qs_loc_methods.mod
- qs_loc_molecules.mod
- qs_loc_states.mod
- qs_loc_types.mod
- qs_loc_utils.mod
- qs_local_properties.mod
- qs_local_rho_types.mod
- qs_localization_methods.mod
- qs_matrix_pools.mod
- qs_matrix_w.mod
- qs_mfp.mod
- qs_mixing_utils.mod
- qs_mo_io.mod
- qs_mo_methods.mod
- qs_mo_occupation.mod
- qs_mo_types.mod
- qs_mom_methods.mod
- qs_mom_types.mod
- qs_moments.mod
- qs_neighbor_list_types.mod
- qs_neighbor_lists.mod
- qs_nl_hash_table_types.mod
- qs_nonscf.mod
- qs_o3c_methods.mod
- qs_o3c_types.mod
- qs_oce_methods.mod
- qs_oce_types.mod
- qs_operators_ao.mod
- qs_ot.mod
- qs_ot_eigensolver.mod
- qs_ot_minimizer.mod
- qs_ot_scf.mod
- qs_ot_types.mod
- qs_outer_scf.mod
- qs_overlap.mod
- qs_p_env_methods.mod
- qs_p_env_types.mod
- qs_pdos.mod
- qs_period_efield_types.mod
- qs_resp.mod
- qs_rho0_ggrid.mod
- qs_rho0_methods.mod
- qs_rho0_types.mod
- qs_rho_atom_methods.mod
- qs_rho_atom_types.mod
- qs_rho_methods.mod
- qs_rho_types.mod
- qs_sccs.mod
- qs_scf.mod
- qs_scf_block_davidson.mod
- qs_scf_csr_write.mod
- qs_scf_diagonalization.mod
- qs_scf_initialization.mod
- qs_scf_lanczos.mod
- qs_scf_loop_utils.mod
- qs_scf_methods.mod
- qs_scf_output.mod
- qs_scf_post_gpw.mod
- qs_scf_post_scf.mod
- qs_scf_post_se.mod
- qs_scf_post_tb.mod
- qs_scf_types.mod
- qs_scf_wfn_mix.mod
- qs_spin_orbit.mod
- qs_subsys_methods.mod
- qs_subsys_types.mod
- qs_tddfpt2_assign.mod
- qs_tddfpt2_densities.mod
- qs_tddfpt2_eigensolver.mod
- qs_tddfpt2_fhxc.mod
- qs_tddfpt2_fhxc_forces.mod
- qs_tddfpt2_forces.mod
- qs_tddfpt2_fprint.mod
- qs_tddfpt2_lri_utils.mod
- qs_tddfpt2_methods.mod
- qs_tddfpt2_operators.mod
- qs_tddfpt2_properties.mod
- qs_tddfpt2_restart.mod
- qs_tddfpt2_soc.mod
- qs_tddfpt2_soc_types.mod
- qs_tddfpt2_soc_utils.mod
- qs_tddfpt2_stda_types.mod
- qs_tddfpt2_stda_utils.mod
- qs_tddfpt2_subgroups.mod
- qs_tddfpt2_types.mod
- qs_tddfpt2_utils.mod
- qs_tddfpt_eigensolver.mod
- qs_tddfpt_module.mod
- qs_tddfpt_types.mod
- qs_tddfpt_utils.mod
- qs_tensors.mod
- qs_tensors_types.mod
- qs_update_s_mstruct.mod
- qs_vcd.mod
- qs_vcd_ao.mod
- qs_vcd_utils.mod
- qs_vxc.mod
- qs_vxc_atom.mod
- qs_wannier90.mod
- qs_wf_history_methods.mod
- qs_wf_history_types.mod
- realspace_grid_cube.mod
- realspace_grid_types.mod
- reference_manager.mod
- reftraj_types.mod
- reftraj_util.mod
- rel_control_types.mod
- replica_methods.mod
- replica_types.mod
- response_solver.mod
- restraint.mod
- ri_environment_methods.mod
- rmsd.mod
- routine_map.mod
- rpa_communication.mod
- rpa_exchange.mod
- rpa_grad.mod
- rpa_gw.mod
- rpa_gw_ic.mod
- rpa_gw_im_time_util.mod
- rpa_gw_kpoints_util.mod
- rpa_gw_sigma_x.mod
- rpa_im_time.mod
- rpa_im_time_force_methods.mod
- rpa_im_time_force_types.mod
- rpa_main.mod
- rpa_rse.mod
- rpa_util.mod
- rs_methods.mod
- rs_pw_interface.mod
- rt_delta_pulse.mod
- rt_hfx_utils.mod
- rt_make_propagators.mod
- rt_projection_mo_utils.mod
- rt_propagation.mod
- rt_propagation_forces.mod
- rt_propagation_methods.mod
- rt_propagation_output.mod
- rt_propagation_types.mod
- rt_propagation_utils.mod
- rt_propagation_velocity_gauge.mod
- rt_propagator_init.mod
- rtp_admm_methods.mod
- s_contract_shg.mod
- s_square_methods.mod
- sap_kind_types.mod
- scf_control_types.mod
- scine_utils.mod
- se_core_core.mod
- se_core_matrix.mod
- se_fock_matrix.mod
- se_fock_matrix_coulomb.mod
- se_fock_matrix_dbg.mod
- se_fock_matrix_exchange.mod
- se_fock_matrix_integrals.mod
- semi_empirical_expns3_methods.mod
- semi_empirical_expns3_types.mod
- semi_empirical_int3_utils.mod
- semi_empirical_int_ana.mod
- semi_empirical_int_arrays.mod
- semi_empirical_int_gks.mod
- semi_empirical_int_num.mod
- semi_empirical_int_utils.mod
- semi_empirical_integrals.mod
- semi_empirical_mpole_methods.mod
- semi_empirical_mpole_types.mod
- semi_empirical_par_utils.mod
- semi_empirical_parameters.mod
- semi_empirical_store_int_types.mod
- semi_empirical_types.mod
- semi_empirical_utils.mod
- shell_opt.mod
- shell_potential_types.mod
- shg_integrals_test.mod
- simpar_methods.mod
- simpar_types.mod
- sirius_interface.mod
- soc_pseudopotential_methods.mod
- soc_pseudopotential_utils.mod
- sockets_interface.mod
- soft_basis_set.mod
- space_groups.mod
- space_groups_types.mod
- spglib_f08.mod
- spherical_harmonics.mod
- splines.mod
- splines_methods.mod
- splines_types.mod
- spme.mod
- statistical_methods.mod
- stm_images.mod
- sto_ng.mod
- string_table.mod
- string_utilities.mod
- structure_factor_types.mod
- structure_factors.mod
- subcell_types.mod
- submatrix_dissection.mod
- submatrix_types.mod
- surface_dipole.mod
- swarm.mod
- swarm_input.mod
- swarm_master.mod
- swarm_message.mod
- swarm_mpi.mod
- swarm_worker.mod
- t_c_g0.mod
- t_sh_p_s_c.mod
- tamc_run.mod
- taper_types.mod
- task_list_methods.mod
- task_list_types.mod
- thermal_region_types.mod
- thermal_region_utils.mod
- thermostat_mapping.mod
- thermostat_methods.mod
- thermostat_types.mod
- thermostat_utils.mod
- timings.mod
- timings_base_type.mod
- timings_report.mod
- timings_types.mod
- tip_scan_methods.mod
- tip_scan_types.mod
- tmc_analysis.mod
- tmc_analysis_types.mod
- tmc_calculations.mod
- tmc_cancelation.mod
- tmc_dot_tree.mod
- tmc_file_io.mod
- tmc_master.mod
- tmc_messages.mod
- tmc_move_handle.mod
- tmc_move_types.mod
- tmc_moves.mod
- tmc_setup.mod
- tmc_stati.mod
- tmc_tree_acceptance.mod
- tmc_tree_build.mod
- tmc_tree_references.mod
- tmc_tree_search.mod
- tmc_tree_types.mod
- tmc_types.mod
- tmc_utils.mod
- tmc_worker.mod
- topology.mod
- topology_amber.mod
- topology_cif.mod
- topology_connectivity_util.mod
- topology_constraint_util.mod
- topology_coordinate_util.mod
- topology_cp2k.mod
- topology_generate_util.mod
- topology_gromos.mod
- topology_input.mod
- topology_multiple_unit_cell.mod
- topology_pdb.mod
- topology_psf.mod
- topology_types.mod
- topology_util.mod
- topology_xtl.mod
- topology_xyz.mod
- torch_api.mod
- transport.mod
- transport_env_types.mod
- uff_vdw_radii_table.mod
- util.mod
- velocity_verlet_control.mod
- vibrational_analysis.mod
- virial_methods.mod
- virial_types.mod
- voronoi_interface.mod
- wannier90.mod
- wannier_states.mod
- wannier_states_types.mod
- whittaker.mod
- wiener_process.mod
- xas_control.mod
- xas_env_types.mod
- xas_methods.mod
- xas_restart.mod
- xas_tdp_atom.mod
- xas_tdp_correction.mod
- xas_tdp_integrals.mod
- xas_tdp_kernel.mod
- xas_tdp_methods.mod
- xas_tdp_types.mod
- xas_tdp_utils.mod
- xas_tp_scf.mod
- xc.mod
- xc_adiabatic_methods.mod
- xc_adiabatic_utils.mod
- xc_atom.mod
- xc_b97.mod
- xc_b97_fxc.mod
- xc_cs1.mod
- xc_derivative_desc.mod
- xc_derivative_set_types.mod
- xc_derivative_types.mod
- xc_derivatives.mod
- xc_exchange_gga.mod
- xc_functionals_utilities.mod
- xc_fxc_kernel.mod
- xc_hcth.mod
- xc_input_constants.mod
- xc_ke_gga.mod
- xc_libxc.mod
- xc_libxc_wrap.mod
- xc_lyp.mod
- xc_lyp_adiabatic.mod
- xc_optx.mod
- xc_pade.mod
- xc_pbe.mod
- xc_perdew86.mod
- xc_perdew_wang.mod
- xc_perdew_zunger.mod
- xc_pot_saop.mod
- xc_rho_cflags_types.mod
- xc_rho_set_types.mod
- xc_tfw.mod
- xc_thomas_fermi.mod
- xc_tpss.mod
- xc_util.mod
- xc_vwn.mod
- xc_write_output.mod
- xc_xalpha.mod
- xc_xbecke88.mod
- xc_xbecke88_long_range.mod
- xc_xbecke88_lr_adiabatic.mod
- xc_xbecke_roussel.mod
- xc_xbeef.mod
- xc_xbr_pbe_lda_hole_t_c_lr.mod
- xc_xlda_hole_t_c_lr.mod
- xc_xpbe_hole_t_c_lr.mod
- xc_xwpbe.mod
- xray_diffraction.mod
- xtb_coulomb.mod
- xtb_ehess.mod
- xtb_ehess_force.mod
- xtb_matrices.mod
- xtb_parameters.mod
- xtb_types.mod
- cp2k/
- openmpi/
- modules/
- openmpi/
- include/
- cp2k/
- libcp2k.h
- cp2k/
- lib/
- cmake/
- cp2k/
- cp2kConfig.cmake
- cp2kConfigVersion.cmake
- cp2kTargets-release.cmake
- cp2kTargets.cmake
- modules/
- FindArmpl.cmake
- FindAtlas.cmake
- FindBlas.cmake
- FindBlis.cmake
- FindCal.cmake
- FindCuSolverMP.cmake
- FindElpa.cmake
- FindFftw.cmake
- FindFlexiBLAS.cmake
- FindGenericBLAS.cmake
- FindLapack.cmake
- FindLibVDWXC.cmake
- FindLibVORI.cmake
- FindLibXC.cmake
- FindLibXSMM.cmake
- FindLibint2.cmake
- FindMKL.cmake
- FindMetis.cmake
- FindNVHPCBlas.cmake
- FindOpenBLAS.cmake
- FindPEXSI.cmake
- FindPlumed.cmake
- FindPtscotch.cmake
- FindQuip.cmake
- FindSCALAPACK.cmake
- FindSCI.cmake
- FindSuperLU.cmake
- cp2k_utils.cmake
- cp2k/
- libcp2k.so
- pkgconfig/
- libcp2k.pc
- cmake/
- include/
- gfortran/
- lib64/
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