Index of /data/main/c/cp2k/2.2.426-8/src

• Parent Directory
• OBJECTDEFS
• _el_typename__list_types.instantiation
• _el_typename__list_types.template
• admm_methods.F
• admm_types.F
• ai_angmom.F
• ai_coulomb.F
• ai_coulomb_test.F
• ai_derivatives.F
• ai_elec_field.F
• ai_eri_debug.F
• ai_fermi_contact.F
• ai_geminals.F
• ai_geminals_debug.F
• ai_geminals_utils.F
• ai_kinetic.F
• ai_moments.F
• ai_onecenter.F
• ai_oneelectron.F
• ai_os_rr.F
• ai_overlap_new.F
• ai_overlap_ppl.F
• ai_spin_orbit.F
• ai_verfc.F
• arch_lib/
• atom.F
• atom_basis.F
• atom_electronic_structure.F
• atom_energy.F
• atom_fit.F
• atom_kind_orbitals.F
• atom_operators.F
• atom_optimization.F
• atom_output.F
• atom_pseudo.F
• atom_types.F
• atom_utils.F
• atom_xc.F
• atomic_charges.F
• atomic_kind_list_types.F
• atomic_kind_types.F
• atoms_input.F
• atprop_types.F
• averages_types.F
• barostat_types.F
• barostat_utils.F
• basis_set_types.F
• bessel_lib.F
• beta_gamma_psi.F
• bfgs_optimizer.F
• bibliography.F
• block_p_types.F
• bsse.F
• c_mpi_calls.F
• call_collocate.f90
• call_collocate_omp.f90
• call_integrate.f90
• cell_opt.F
• cell_opt_types.F
• cell_opt_utils.F
• cell_types.F
• cg_optimizer.F
• cg_test.F
• cg_utils.F
• cluster_buffers.F
• cluster_methods.F
• cluster_types.F
• colloc_int_body.f90
• colloc_int_kloop.f90
• colloc_int_kloop1.f90
• colloc_int_kloop2.f90
• colloc_int_kloop3.f90
• colloc_int_kloop4.f90
• colloc_int_kloop5.f90
• colloc_int_kloop6.f90
• colloc_int_kloop7.f90
• colloc_int_kloop8.f90
• colvar_methods.F
• colvar_types.F
• colvar_utils.F
• constraint.F
• constraint_3x3.F
• constraint_4x6.F
• constraint_clv.F
• constraint_fxd.F
• constraint_util.F
• constraint_vsite.F
• core_ae.F
• core_ppl.F
• core_ppnl.F
• cp2k.F
• cp2k_debug.F
• cp2k_info.F
• cp2k_runs.F
• cp2k_shell.F
• cp__el_name__pool_types.instantiation
• cp__el_name__pool_types.template
• cp_array__nametype1__utils.instantiation
• cp_array__nametype1__utils.template
• cp_array_i_utils.F
• cp_array_logical_utils.F
• cp_array_r_utils.F
• cp_array_utils.F
• cp_blacs_calls.F
• cp_blacs_env.F
• cp_cfm_basic_linalg.F
• cp_cfm_diag.F
• cp_cfm_types.F
• cp_common_uses.h
• cp_control_types.F
• cp_control_utils.F
• cp_dbcsr_cholesky.F
• cp_dbcsr_diag.F
• cp_dbcsr_interface.F
• cp_dbcsr_methods.F
• cp_dbcsr_operations.F
• cp_dbcsr_output.F
• cp_dbcsr_types.F
• cp_dbcsr_xlat.F
• cp_ddapc.F
• cp_ddapc_forces.F
• cp_ddapc_methods.F
• cp_ddapc_types.F
• cp_ddapc_util.F
• cp_error_handling.F
• cp_external_control.F
• cp_files.F
• cp_fm_basic_linalg.F
• cp_fm_cholesky.F
• cp_fm_diag.F
• cp_fm_pool_types.F
• cp_fm_struct.F
• cp_fm_types.F
• cp_fm_vect.F
• cp_iter_types.F
• cp_lbfgs.F
• cp_lbfgs_geo.F
• cp_lbfgs_optimizer__nametype1_.instantiation
• cp_lbfgs_optimizer__nametype1_.template
• cp_lbfgs_optimizer_gopt.F
• cp_linked_list_3d_r.F
• cp_linked_list__nametype1_.instantiation
• cp_linked_list__nametype1_.template
• cp_linked_list_char.F
• cp_linked_list_fm.F
• cp_linked_list_int.F
• cp_linked_list_logical.F
• cp_linked_list_pw.F
• cp_linked_list_real.F
• cp_linked_list_rs.F
• cp_linked_list_val.F
• cp_linked_list_xc_deriv.F
• cp_log_handling.F
• cp_ma_interface.F
• cp_output_handling.F
• cp_para_env.F
• cp_para_types.F
• cp_parser_buffer_types.F
• cp_parser_ilist_methods.F
• cp_parser_ilist_types.F
• cp_parser_inpp_methods.F
• cp_parser_inpp_types.F
• cp_parser_methods.F
• cp_parser_status_types.F
• cp_parser_types.F
• cp_result_methods.F
• cp_result_types.F
• cp_subsys_methods.F
• cp_subsys_types.F
• cp_symmetry.F
• cp_units.F
• cpot_types.F
• csvr_system_dynamics.F
• csvr_system_init.F
• csvr_system_mapping.F
• csvr_system_types.F
• csvr_system_utils.F
• cube_utils.F
• cuda_cublas.F
• cuda_memory.F
• d3_poly.F
• damping_dipole_types.F
• dbcsr_lib/
• dbcsr_tests.F
• dft_plus_u.F
• dg_rho0_types.F
• dg_types.F
• dgs.F
• dimer_methods.F
• dimer_types.F
• dimer_utils.F
• distribution_1d_types.F
• distribution_2d_types.F
• distribution_methods.F
• distribution_optimize.F
• dkh_main.F
• dm_ls_scf.F
• dm_ls_scf_methods.F
• dm_ls_scf_qs.F
• dm_ls_scf_types.F
• efield_utils.F
• eigenvalueproblems.F
• eip_environment.F
• eip_environment_types.F
• eip_main.F
• eip_silicon.F
• environment.F
• ep_methods.F
• ep_qs_methods.F
• ep_qs_types.F
• ep_types.F
• erf_fn.F
• et_coupling.F
• et_coupling_types.F
• ewald_environment_types.F
• ewald_pw_methods.F
• ewald_pw_types.F
• ewald_spline_util.F
• ewalds.F
• ewalds_multipole.F
• ewalds_multipole_debug.F
• ewalds_multipole_debug.h
• ewalds_multipole_sr.f90
• exclusion_types.F
• extended_system_dynamics.F
• extended_system_init.F
• extended_system_mapping.F
• extended_system_types.F
• external_potential_methods.F
• external_potential_types.F
• f77_blas.F
• f77_blas_extra.F
• f77_blas_generic.F
• f77_blas_netlib.F
• f77_blas_poison.F
• f77_int.h
• f77_int_low.F
• f77_interface.F
• farming_methods.F
• farming_types.F
• fermi_utils.F
• fft_lib/
• fft_tools.F
• fist_energy_types.F
• fist_environment.F
• fist_environment_types.F
• fist_force.F
• fist_intra_force.F
• fist_main.F
• fist_neighbor_list_control.F
• fist_neighbor_list_types.F
• fist_neighbor_lists.F
• fist_nonbond_env_types.F
• fist_nonbond_force.F
• fist_pol_scf.F
• force_env_methods.F
• force_env_types.F
• force_env_utils.F
• force_field_types.F
• force_fields.F
• force_fields_all.F
• force_fields_ext.F
• force_fields_input.F
• force_fields_util.F
• fp_methods.F
• fp_types.F
• fparser.F
• free_energy_methods.F
• free_energy_types.F
• gamma.F
• gauss_colloc.F
• gaussian_gridlevels.F
• geo_opt.F
• gle_system_dynamics.F
• gle_system_types.F
• glob_matching.F
• global_types.F
• gopt_f77_methods.F
• gopt_f77_methods.h
• gopt_f_methods.F
• gopt_f_types.F
• gopt_param_types.F
• graphcon.F
• harris_energy_types.F
• harris_env_types.F
• harris_force.F
• harris_force_types.F
• harris_functional.F
• hartree_local_methods.F
• hartree_local_types.F
• header.F
• helium_common.F
• helium_interactions.F
• helium_io.F
• helium_methods.F
• helium_sampling.F
• helium_types.F
• hfx_admm_utils.F
• hfx_communication.F
• hfx_compression_core_methods.F
• hfx_compression_methods.F
• hfx_contract_block.F
• hfx_contraction_methods.F
• hfx_derivatives.F
• hfx_energy_potential.F
• hfx_get_pmax_val.f90
• hfx_helpers.F
• hfx_libint_interface.F
• hfx_libint_wrapper.F
• hfx_libint_wrapper_types.F
• hfx_load_balance_methods.F
• hfx_pair_list_methods.F
• hfx_ri_gemopt.F
• hfx_ri_methods.F
• hfx_screening_methods.F
• hfx_types.F
• input_constants.F
• input_cp2k.F
• input_cp2k_atom.F
• input_cp2k_atprop.F
• input_cp2k_barostats.F
• input_cp2k_binary_restarts.F
• input_cp2k_check.F
• input_cp2k_colvar.F
• input_cp2k_constraints.F
• input_cp2k_dft.F
• input_cp2k_distribution.F
• input_cp2k_eip.F
• input_cp2k_force_eval.F
• input_cp2k_free_energy.F
• input_cp2k_hfx.F
• input_cp2k_mixed.F
• input_cp2k_mm.F
• input_cp2k_motion.F
• input_cp2k_poisson.F
• input_cp2k_qmmm.F
• input_cp2k_resp.F
• input_cp2k_restarts.F
• input_cp2k_rsgrid.F
• input_cp2k_subsys.F
• input_cp2k_thermostats.F
• input_cp2k_vib.F
• input_cp2k_xc.F
• input_enumeration_types.F
• input_keyword_types.F
• input_optimize_input.F
• input_parsing.F
• input_section_types.F
• input_val_types.F
• integrator.F
• integrator_utils.F
• iterate_matrix.F
• k290.F
• kahan_sum.F
• kinds.F
• lapack.F
• lazy.F
• lebedev.F
• lgrid_types.F
• lib/
• library_tests.F
• linear_systems.F
• machine.F
• machine_absoft.F
• machine_aix.F
• machine_cce.F
• machine_dec.F
• machine_g95.F
• machine_gfortran.F
• machine_intel.F
• machine_irix.F
• machine_nag.F
• machine_pgi.F
• machine_sun.F
• machine_sx.F
• machine_t3e.F
• machine_xt3.F
• machine_xt5.F
• manybody_eam.F
• manybody_potential.F
• manybody_tersoff.F
• mathconstants.F
• mathlib.F
• mc_control.F
• mc_coordinates.F
• mc_ensembles.F
• mc_environment_types.F
• mc_ge_moves.F
• mc_misc.F
• mc_move_control.F
• mc_moves.F
• mc_run.F
• mc_types.F
• md_conserved_quantities.F
• md_ener_types.F
• md_energies.F
• md_environment_types.F
• md_run.F
• md_util.F
• md_vel_utils.F
• memory_utilities.F
• message__nametype1__passing.instantiation
• message__nametype1__passing.template
• message_c_passing.f90
• message_d_passing.f90
• message_i_passing.f90
• message_l_passing.f90
• message_passing.F
• message_r_passing.f90
• message_z_passing.f90
• metadynamics.F
• metadynamics_types.F
• metadynamics_utils.F
• mixed_energy_types.F
• mixed_environment.F
• mixed_environment_types.F
• mixed_environment_utils.F
• mixed_main.F
• mm_collocate_potential.F
• mm_mapping_library.F
• mod.header
• mode_selective.F
• mol_force.F
• mol_kind_new_list_types.F
• mol_new_list_types.F
• molden_utils.F
• molecular_states.F
• molecule_kind_types.F
• molecule_types_new.F
• molsym.F
• moments_utils.F
• motion_utils.F
• mt_util.F
• mulliken.F
• multipole_types.F
• neb_io.F
• neb_md_utils.F
• neb_methods.F
• neb_opt_utils.F
• neb_types.F
• neb_utils.F
• optimize_input.F
• orbital_pointers.F
• orbital_symbols.F
• orbital_transformation_matrices.F
• pair_potential.F
• pair_potential_coulomb.F
• pair_potential_types.F
• pair_potential_util.F
• parallel_rng_types.F
• particle_list_types.F
• particle_types.F
• paw_proj_set_types.F
• periodic_table.F
• physcon.F
• pint_gle.F
• pint_io.F
• pint_methods.F
• pint_normalmode.F
• pint_public.F
• pint_staging.F
• pint_transformations.F
• pint_types.F
• pme.F
• pme_tools.F
• population_analyses.F
• powell.F
• preconditioner.F
• preconditioner_types.F
• prep.f90
• ps_wavelet_base.F
• ps_wavelet_fft3d.F
• ps_wavelet_kernel.F
• ps_wavelet_scaling_function.F
• ps_wavelet_types.F
• ps_wavelet_util.F
• pw_env_methods.F
• pw_env_types.F
• pw_grid_info.F
• pw_grid_types.F
• pw_grids.F
• pw_methods.F
• pw_methods_cuda.F
• pw_poisson_methods.F
• pw_poisson_types.F
• pw_pool_types.F
• pw_spline_utils.F
• pw_types.F
• qmmm_elpot.F
• qmmm_ff_fist.F
• qmmm_gaussian_data.F
• qmmm_gaussian_init.F
• qmmm_gaussian_input.F
• qmmm_gaussian_types.F
• qmmm_gpw_energy.F
• qmmm_gpw_forces.F
• qmmm_init.F
• qmmm_links_methods.F
• qmmm_main.F
• qmmm_per_elpot.F
• qmmm_pw_grid.F
• qmmm_se_energy.F
• qmmm_se_forces.F
• qmmm_topology_util.F
• qmmm_types.F
• qmmm_util.F
• qs_block_davidson_types.F
• qs_charges_types.F
• qs_collocate_density.F
• qs_conductivity.F
• qs_core_energies.F
• qs_core_hamiltonian.F
• qs_density_mixing_types.F
• qs_dftb_coulomb.F
• qs_dftb_dispersion.F
• qs_dftb_matrices.F
• qs_dftb_parameters.F
• qs_dftb_types.F
• qs_dftb_utils.F
• qs_diis.F
• qs_diis_types.F
• qs_dispersion_pairpot.F
• qs_dispersion_types.F
• qs_efield_berry.F
• qs_elec_field.F
• qs_electric_field_gradient.F
• qs_energy.F
• qs_energy_types.F
• qs_environment.F
• qs_environment_methods.F
• qs_environment_types.F
• qs_epr_hyp.F
• qs_external_potential.F
• qs_fermi_contact.F
• qs_force.F
• qs_force_types.F
• qs_gapw_densities.F
• qs_geminals.F
• qs_grid_atom.F
• qs_gspace_mixing.F
• qs_harmonics_atom.F
• qs_initial_guess.F
• qs_integrate_potential.F
• qs_interactions.F
• qs_kinetic.F
• qs_kpp1_env_methods.F
• qs_kpp1_env_types.F
• qs_ks_apply_restraints.F
• qs_ks_atom.F
• qs_ks_methods.F
• qs_ks_qmmm_methods.F
• qs_ks_qmmm_types.F
• qs_ks_scp_methods.F
• qs_ks_scp_types.F
• qs_ks_types.F
• qs_linres_atom_current.F
• qs_linres_current.F
• qs_linres_current_utils.F
• qs_linres_epr_nablavks.F
• qs_linres_epr_ownutils.F
• qs_linres_epr_utils.F
• qs_linres_issc_utils.F
• qs_linres_methods.F
• qs_linres_module.F
• qs_linres_nmr_epr_common_utils.F
• qs_linres_nmr_shift.F
• qs_linres_nmr_utils.F
• qs_linres_op.F
• qs_linres_types.F
• qs_loc_control.F
• qs_loc_methods.F
• qs_loc_molecules.F
• qs_loc_types.F
• qs_loc_utils.F
• qs_local_rho_types.F
• qs_localization_methods.F
• qs_main.F
• qs_matrix_pools.F
• qs_mo_methods.F
• qs_mo_types.F
• qs_modify_pab_block.F
• qs_moments.F
• qs_neighbor_list_types.F
• qs_neighbor_lists.F
• qs_oce_methods.F
• qs_oce_types.F
• qs_operators_ao.F
• qs_ot.F
• qs_ot_eigensolver.F
• qs_ot_minimizer.F
• qs_ot_scf.F
• qs_ot_types.F
• qs_outer_scf.F
• qs_overlap.F
• qs_p_env_methods.F
• qs_p_env_types.F
• qs_p_sparse_psi.F
• qs_pdos.F
• qs_period_efield_types.F
• qs_resp.F
• qs_rho0_ggrid.F
• qs_rho0_methods.F
• qs_rho0_types.F
• qs_rho_atom_methods.F
• qs_rho_atom_types.F
• qs_rho_methods.F
• qs_rho_types.F
• qs_scf.F
• qs_scf_block_davidson.F
• qs_scf_diagonalization.F
• qs_scf_lanczos.F
• qs_scf_methods.F
• qs_scf_post_gpw.F
• qs_scf_post_se.F
• qs_scf_types.F
• qs_spin_orbit.F
• qs_tddfpt_eigensolver.F
• qs_tddfpt_module.F
• qs_tddfpt_types.F
• qs_tddfpt_utils.F
• qs_util.F
• qs_vxc.F
• qs_vxc_atom.F
• qs_wf_history_methods.F
• qs_wf_history_types.F
• rd_amber_section_1.f90
• reallocate_1.f90
• reallocate_2.f90
• reallocate_3.f90
• reallocate_4.f90
• reallocate_5.f90
• realspace_grid_cube.F
• realspace_grid_types.F
• reference_manager.F
• reftraj_types.F
• reftraj_util.F
• rel_control_types.F
• replica_methods.F
• replica_types.F
• restraint.F
• ri_environment_types.F
• rmsd.F
• rt_make_propagators.F
• rt_matrix_exp.F
• rt_propagation.F
• rt_propagation_methods.F
• rt_propagation_output.F
• rt_propagation_types.F
• rt_propagation_utils.F
• rt_propagator_init.F
• rtp_admm_methods.F
• s_square_methods.F
• sap_kind_types.F
• scf_control_types.F
• scp_coeff_types.F
• scp_density_methods.F
• scp_diis_utils.F
• scp_dispersion.F
• scp_energy.F
• scp_energy_types.F
• scp_environment.F
• scp_environment_methods.F
• scp_environment_types.F
• scp_force_types.F
• scp_hartree_1center.F
• scp_nddo_utils.F
• scp_restarts.F
• scp_rho_methods.F
• scp_rho_types.F
• scp_rspw_methods.F
• scp_rspw_types.F
• se_core_core.F
• se_core_matrix.F
• se_fock_matrix.F
• se_fock_matrix_coulomb.F
• se_fock_matrix_dbg.F
• se_fock_matrix_exchange.F
• se_fock_matrix_integrals.F
• semi_empirical_expns3_methods.F
• semi_empirical_expns3_types.F
• semi_empirical_int3_utils.F
• semi_empirical_int_ana.F
• semi_empirical_int_args.h
• semi_empirical_int_arrays.F
• semi_empirical_int_debug.F
• semi_empirical_int_debug.h
• semi_empirical_int_gks.F
• semi_empirical_int_num.F
• semi_empirical_int_utils.F
• semi_empirical_integrals.F
• semi_empirical_mpole_methods.F
• semi_empirical_mpole_types.F
• semi_empirical_par_utils.F
• semi_empirical_parameters.F
• semi_empirical_store_int_types.F
• semi_empirical_types.F
• semi_empirical_utils.F
• shell_opt.F
• shell_potential_types.F
• simpar_methods.F
• simpar_types.F
• soft_basis_set.F
• sort.f90
• sort_m.f90
• spherical_harmonics.F
• splines_methods.F
• splines_types.F
• spme.F
• statistical_methods.F
• stm_images.F
• sto_ng.F
• string_table.F
• string_utilities.F
• structure_factor_types.F
• structure_factors.F
• subcell_types.F
• t_c_g0.F
• tamc_run.F
• taper_types.F
• task_list_methods.F
• task_list_types.F
• termination.F
• thermal_region_types.F
• thermal_region_utils.F
• thermostat_mapping.F
• thermostat_methods.F
• thermostat_types.F
• thermostat_utils.F
• timings.F
• timings_mp.F
• timings_mp.h
• topology.F
• topology_amber.F
• topology_cif.F
• topology_connectivity_util.F
• topology_constraint_util.F
• topology_coordinate_util.F
• topology_cp2k.F
• topology_generate_util.F
• topology_gromos.F
• topology_input.F
• topology_multiple_unit_cell.F
• topology_pdb.F
• topology_psf.F
• topology_types.F
• topology_util.F
• topology_xtl.F
• topology_xyz.F
• util.F
• velocity_verlet_control.F
• vibrational_analysis.F
• virial_methods.F
• virial_types.F
• wannier_states.F
• wannier_states_types.F
• whittaker.F
• wiener_process.F
• xas_control.F
• xas_env_types.F
• xas_methods.F
• xas_restart.F
• xas_tp_scf.F
• xc.F
• xc_adiabatic_methods.F
• xc_adiabatic_utils.F
• xc_atom.F
• xc_b97.F
• xc_cs1.F
• xc_derivative_desc.F
• xc_derivative_set_types.F
• xc_derivative_types.F
• xc_derivatives.F
• xc_exchange_gga.F
• xc_functionals_utilities.F
• xc_hcth.F
• xc_ke_gga.F
• xc_lyp.F
• xc_lyp_adiabatic.F
• xc_optx.F
• xc_pade.F
• xc_pbe.F
• xc_perdew86.F
• xc_perdew_wang.F
• xc_perdew_zunger.F
• xc_pot_saop.F
• xc_rho_cflags_types.F
• xc_rho_set_types.F
• xc_tfw.F
• xc_thomas_fermi.F
• xc_tpss.F
• xc_vwn.F
• xc_xalpha.F
• xc_xbecke88.F
• xc_xbecke88_long_range.F
• xc_xbecke88_lr_adiabatic.F
• xc_xbecke_roussel.F
• xc_xbr_pbe_lda_hole_t_c_lr.F
• xc_xlda_hole_t_c_lr.F
• xc_xpbe_hole_t_c_lr.F
• xc_xwpbe.F
• xray_diffraction.F