Index

general

Controlling Output Verbosity | Uses | Uses | Subroutine delete_metal_connects | Subroutine print_usage | Subroutine write_xsc_file | Module variables | Elements | Elements | Elements | Interface initialise | Interface finalise | Interface wipe | Interface zero | Interface assignment(=) | Interface set_atoms | Interface set_cutoff_minimum | Interface set_cutoff | Interface set_cutoff_factor | Interface add_atoms | Interface remove_atoms | Interface add_property | Interface has_property | Interface remove_property | Interface assign_pointer | Interface distance_min_image | Interface diff_min_image | Interface write_binary | Interface read_binary | Interface print | Interface print_xyz | Interface print_cfg | Interface read_xyz | Interface set_lattice | Interface select | Interface cell_volume | Interface map_into_cell | Subroutine atoms_copy_without_connect | Subroutine calc_dists | Subroutine connection_fill | Subroutine test_form_bond | Subroutine set_bonds | Subroutine add_bond | Subroutine remove_bond | Subroutine calc_connect_hysteretic | Subroutine connection_remove_atom | Subroutine calc_connect | Subroutine partition_atoms | Subroutine divide_cell | Subroutine fit_box_in_cell | Subroutine get_lattice_params | Subroutine directionality | Subroutine parse_line_io_es | Subroutine atoms_read_xyz | Subroutine parse_atom_mask | Subroutine property_to_list | Subroutine list_to_property | Subroutine complement | Subroutine difference | Subroutine coalesce_in_one_periodic_image | Function atoms_cutoff | Function atoms_cutoff_break | Function atoms_n_neighbours | Function atoms_neighbour | Function diff | Function realpos | Function distance | Function cosine | Function cosine_neighbour | Function direction_cosines | Function direction_cosines_min_image | Function is_in_subregion | Function is_nearest_neighbour | Function test_break_bond | Function max_cutoff | Function make_lattice | Function centre_of_mass | Function cosangle_to_line | Function prop_names_string | Function dict_prop_names_string | Function read_line_io_es | Function bond_length | Function termination_bond_rescale | Uses | Elements | Interface | Interface initialise | Interface finalise | Interface close | Interface read | Interface write | Interface query | Interface update | Subroutine f_string_to_c_array | Function c_array_to_f_string | Function c_string_to_f_string | Module variables | Elements | Interface initialise | Interface finalise | Interface assignment(=) | Interface print | Interface write_binary | Interface read_binary | Subroutine constraint_amend | Subroutine constraint_calculate_values | Subroutine constraint_calculate_values_at | Subroutine constraint_store_gradient | Subroutine shake | Subroutine rattle | Subroutine BONDLENGTH | Subroutine RELAX_BOND | Subroutine CUBIC_BOND | Subroutine PLANE | Subroutine BONDLENGTH_DIFF | Function register_constraint | Module variables | Elements | Elements | Interface initialise | Interface finalise | Interface print | Interface set_value | Interface get_value | Interface remove_value | Interface write_binary | Interface read_binary | Interface write_string | Interface read_string | Interface subset | Interface swap | Interface assignment(=) | Interface has_key | Subroutine dictionary_get_type_and_size | Function dictionary_parse_value | Function lower_case | Module variables | Elements | Interface assignment(=) | Interface add_atoms | Interface remove_atoms | Interface write_binary | Interface read_binary | Interface print | Interface initialise | Interface finalise | Interface kinetic_energy | Interface angular_momentum | Interface momentum | Interface add_thermostat | Subroutine ds_free_groups | Subroutine ds_save_state | Subroutine ds_restore_state | Subroutine add_group_members | Subroutine enable_damping | Subroutine disable_damping | Subroutine add_heat | Subroutine rescale_velo | Subroutine reinitialise_velo_normal | Subroutine zero_momentum | Subroutine zero_angular_momentum | Subroutine advance_verlet1 | Subroutine advance_verlet2 | Subroutine advance_verlet | Subroutine constrain_bond | Subroutine constrain_bond_diff | Subroutine ds_add_constraint | Subroutine ds_amend_constraint | Subroutine distance_relative_velocity | Subroutine fix_atoms | Function atom_type | Function moment_of_inertia | Function moment_of_inertia_tensor | Function torque | Function temperature | Function gaussian_velocity_component | Function gaussian_velocity | Function centre_of_mass_velo | Function centre_of_mass_acc | Function degrees_of_freedom | Uses | Elements | Interface len | Interface concat | Interface string | Interface read | Interface initialise | Interface zero | Interface finalise | Interface print | Interface read_line | Interface parse_line | Interface index | Subroutine extendable_str_bcast | Function is_iostat_end | Function is_iostat_eor | Uses | Elements | Interface print | Interface initialise | Interface finalise | Interface assignment(=) | Interface write_binary | Interface read_binary | Interface set_type | Subroutine merge_groups | Subroutine group_delete_atom | Subroutine group_delete_object | Subroutine group_add_atom | Subroutine group_add_object | Subroutine groups_create_lookup | Subroutine tidy_groups | Function group_n_atoms | Function group_nth_atom | Function group_n_objects | Function group_nth_object | Function free_group | Function num_free_groups | Module variables | Interface param_register | Interface assignment(=) | Subroutine param_print | Function param_read_line | Function param_read_file | Function param_read_args | Function process_arguments | Function param_write_string | Function param_check | Module variables | Interface atomic_number | Function ElementFormat | Uses | Elements | Interface norm | Interface norm2 | Interface operator(+) | Interface operator(-) | Interface operator(*) | Interface operator(/) | Interface assignment(=) | Interface operator(.conj.) | Interface operator(.feq.) | Interface operator(.fne.) | Interface operator(.dot.) | Interface rotate | Interface print | Subroutine rotation_parameters | Function rotation | Function orientation | Function rotation_matrix | Module variables | Elements | Elements | Interface initialise | Interface finalise | Interface assignment(=) | Interface print | Subroutine rigidbodymodel_initialise | Subroutine rigidbodymodel_finalise | Subroutine no_squish_free_rotor | Function inertia_tensor | Function P0 | Function P1 | Function P2 | Function P3 | Function no_squish_S | Function no_squish_A_dot_transpose | Module variables | Elements | Interface assignment(=) | Interface operator(.mult.) | Interface print | Interface print_full | Subroutine sparse_init | Subroutine sparse_finalise | Subroutine sparse_zero | Subroutine sparse_set_element | Subroutine sparse_delete_element | Subroutine sparse_check_bounds | Subroutine sparse_check | Subroutine sparse_test | Function sparse_element | Function sparse_stored_elements | Function trace_sparse_mult_matrix | Function sparse_cfct | Uses | Elements | Interface initialise | Interface finalise | Interface print | Subroutine spline_y2calc | Subroutine spline_compute_matrices | Function spline_value | Function spline_deriv | Function min_knot | Function max_knot | Uses | Interface slab | Subroutine fcc_11b2_edge_disloc | Subroutine fcc_disloc_malc | Subroutine disloc_noam | Subroutine fcc_z111_ortho | Subroutine fcc_z111 | Subroutine unit_slab | Subroutine Graphene_Slab | Subroutine Graphene_Sheet | Subroutine supercell | Subroutine diamond | Subroutine fcc | Subroutine bcc | Subroutine a15 | Subroutine graphite | Subroutine transform | Subroutine find_motif | Function Graphene_Cubic | Function Tube_Radius | Function gcd | Function Graphene_Tube | Function water | Function make_structure | Module variables | Elements | Elements | Interface initialise | Interface finalise | Interface activate | Interface deactivate | Interface mpi_all_inoutput | Interface print_mpi_id | Interface print | Interface write_binary | Interface read_binary | Interface read_line | Interface parse_line | Interface reallocate | Interface operator(//) | Interface system_command | Interface | Interface Initialise | Interface Finalise | Interface push | Interface pop | Interface value | Interface Print | Interface optional_default | Subroutine inoutput_close | Subroutine print_title | Subroutine parse_string | Subroutine parse_string_orig | Subroutine rewind | Subroutine backspace | Subroutine system_initialise | Subroutine get_cmd_arg | Subroutine system_finalise | Subroutine system_abort | Subroutine print_warning | Subroutine system_set_random_seeds | Subroutine hello_world | Subroutine system_resync_rng | Subroutine system_reseed_rng | Subroutine system_timer | Subroutine verbosity_push | Subroutine verbosity_pop | Subroutine verbosity_push_increment | Subroutine verbosity_push_decrement | Subroutine verbosity_set_minimum | Subroutine verbosity_unset_minimum | Subroutine enable_timing | Subroutine disable_timing | Subroutine abort_on_mpi_error | Subroutine parallel_print | Subroutine ALLOC_TRACE | Subroutine DEALLOC_TRACE | Function isnan | Function inoutput_do_output | Recursive functionfind_closing_delimiter | Function string_to_int | Function string_to_logical | Function string_to_real | Function mpi_id | Function mpi_n_procs | Function round | Function int_format_length | Function real_sci_format_length | Function real_format_length | Function complex_format_length | Function cmd_arg_count | Function date_and_time_string | Function th | Function system_get_random_seed | Function ran | Function ran_uniform | Function ran_normal | Function ran_exp | Function ran_string | Function is_file_readable | Function verbosity_to_str | Function str_to_verbosity | Function current_verbosity | Function increase_stack | Module variables | Elements | Interface allocate | Interface initialise | Interface finalise | Interface set_increment | Interface append | Interface append_column | Interface remove_columns | Interface insert | Interface find | Interface sort | Interface search | Interface print | Interface int_part | Interface real_part | Interface str_part | Interface logical_part | Interface delete | Interface delete_multiple | Interface wipe | Interface zero | Interface write_binary | Interface read_binary | Interface rms_diff | Interface select | Subroutine reduce_allocation | Subroutine table_append_row | Subroutine table_append_arrays | Subroutine table_extend_int_cols | Subroutine table_extend_real_cols | Subroutine table_extend_str_cols | Subroutine table_extend_logical_cols | Subroutine table_address | Function subtable | Function real_subtable | Function int_subtable | Module variables | Elements | Interface initialise | Interface finalise | Interface assignment(=) | Interface print | Interface add_thermostat | Interface set_degrees_of_freedom | Interface nose_hoover_mass | Interface write_binary | Interface read_binary | Subroutine thermostat1 | Subroutine thermostat2 | Subroutine thermostat3 | Subroutine thermostat4 | Module variables | Subroutine create_CHARMM | Subroutine next_motif | Subroutine write_brookhaven_pdb_file | Subroutine write_psf_file | Subroutine write_psf_section | Subroutine create_bond_list | Subroutine create_angle_list | Subroutine create_dihedral_list | Subroutine create_improper_list | Subroutine create_pos_dep_charges | Subroutine calc_connect_danny | Subroutine delete_bond | Function get_property | Function calc_fc | Function danny_cutoff | Module variables | Module variables | Interface create_hybrid_weights | Interface bfs_grow | Subroutine bfs_step | Subroutine discard_non_min_images | Subroutine make_convex | Subroutine estimate_origin_extent | Subroutine create_embed_and_fit_lists | Subroutine select_hysteretic_quantum_region | Subroutine construct_buffer | Subroutine update_active | Subroutine add_cut_hydrogens | Subroutine constrained_to_quantum | Subroutine thermalize_bond | Subroutine quantum_to_constrained | Subroutine thermalize_group | Function multiple_images | Function create_cluster_info | Function carve_cluster | Function create_cluster_info_from_hybrid_mark | Function bond_energy | Uses | Subroutine atoms_mark | Subroutine ft_rotate | Function is_in_cylinder | Uses | Uses | Function dipole_moment | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Matrix_Solve | Interface find | Interface sign | Interface diag | Interface print | Interface print_mathematica | Interface operator(.mult.) | Interface matrix_product | Interface matrix_product_sub | Interface operator(.multd.) | Interface matrix_product_vect_asdiagonal_sub | Interface matrix_product_vect_asdiagonal_RL_sub | Interface matrix_mvmt | Interface operator(.dot.) | Interface operator(.feq.) | Interface operator(.fne.) | Interface diagonalise | Interface inverse | Interface operator(.outer.) | Interface operator(.realouter.) | Interface operator(.cross.) | Interface is_symmetric | Interface is_hermitian | Interface is_square | Interface symmetrise | Interface trace | Interface trace_mult | Interface add_identity | Interface add_xidentity | Interface norm | Interface norm2 | Interface randomise | Interface find_in_array | Interface rms_diff | Interface histogram | Interface sort_array | Interface insertion_sort | Interface check_size | Interface update_exponential_average | Subroutine matrix_nonsymmetric_diagonalise | Subroutine test_eigensys | Subroutine LA_Matrix_Factorise | Subroutine LA_Matrix_Inverse | Subroutine Matrix_CholFactorise | Subroutine Matrix_BackSubstitute | Subroutine Matrix_Solve_Upper_Triangular | Subroutine Matrix_Factorised_Inverse | Subroutine fit_cubic | Subroutine logical_array_print | Subroutine uniq | Subroutine zero_sum | Subroutine least_squares | Subroutine update_running_average_and_variance | Subroutine polar_decomposition | Subroutine matrix3x3_inverse | Function delta | Function matrix_multT | Function LA_Matrix_LogDet | Function LA_Matrix_Det | Function is_diagonal | Function angle | Function sqrt_cut | Function ran_normal3 | Function array3_triple | Function scalar_triple_product | Function vector_triple_product | Function unit_vector | Function random_unit_vector | Function linear_interpolate | Function cubic_interpolate | Function is_in_array | Function binary_search | Function average_array | Function bin | Function bin_centre | Function int_array_ge | Function int_array_gt | Function int_array_lt | Function sphere_intersection_vol | Function permutation_symbol | Function matrix3x3_det | Module variables | Interface minim | Interface test_gradient | Interface n_test_gradient | Subroutine n_linmin | Function linmin | Function linmin_fast | Function linmin_deriv | Function linmin_deriv_iter | Function linmin_deriv_iter_simple | Function damped_md_minim | Function fire_minim | Function n_minim | Usage | Subroutine get_mpi_size_rank | Function decode_mpi_error | Uses | Subroutine calc_nye_tensor | Subroutine find_lattice_correspondence | Subroutine get_nn_list | Module variables | Miscellaneous Subroutines and Functions | Subroutine matrix_general_diagonlise_lobpcg_sandia | Subroutine rr_solve | Introduction | Uses | Subroutine sum0 | Uses | Uses | Uses | Uses | Uses | Uses | Uses | Uses | Uses | Uses | Uses | Uses | Uses | Uses | Module variables | Subroutine adjustable_potential_init | Subroutine adjustable_potential_finalise | Subroutine adjustable_potential_delete_saved_parameters | Subroutine adjustable_potential_save_parameters | Subroutine adjustable_potential_map_parameters | Subroutine adjustable_potential_force | Subroutine adjustable_potential_create_forcematrix | Subroutine adjustable_potential_optimise | Subroutine adjustable_potential_print_params | Subroutine adjustable_potential_add_exclusion | Subroutine adjustable_potential_delete_exclusion | Function adjustable_potential_force_sparse | Function adjustable_potential_force_error | Function adjustable_potential_force_error_deriv | Function is_excluded | Uses | Elements | Interface Initialise | Interface Finalise | Interface Wipe | Interface Print | Subroutine calc_poles | Subroutine calc_poles_from_T | Subroutine calc_pole_values | Function guess_n_poles | Function approx_f_Fermi | Function approx_f_Fermi_deriv | Module variables | Subroutine add_madelung_matrix | Subroutine add_dmadelung_matrix | Subroutine add_dmadelung_matrix_dr | Subroutine cross_3 | Subroutine assign_atom_pairs | Function calc_volume | Function det_3_by_3 | Function Hprime | Uses | Elements | Interface Initialise | Interface Finalise | Interface cutoff | Interface Wipe | Interface Print | Interface calc | Subroutine filepot_read_output | Uses | Subroutine FFFMT3_F90 | Subroutine FFFMT3C_F90 | Function f_Fermi | Function f_Fermi_deriv | Function erf | Function erfc | Function gammp_half | Function gammq_half | Function p_F0 | Function p_F0C | Module variables | Elements | Interface Initialise | Interface Finalise | Interface cutoff | Interface Print | Interface Calc | Interface setup_parallel | Subroutine setup_parallel_groups | Module variables | Subroutine Ewald_calc | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine asap_singlepoint_finalise | Subroutine IPModel_ASAP_read_params_xml | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_BOP_Calc_ptr | Subroutine IPModel_BOP_read_params_xml | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_BOP_compute_buffer | Subroutine build_cluster | Subroutine add_cells | Subroutine supercell_minus_plus | Function pos_j | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine brenner_cutoff | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_Brenner_read_params_xml | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_Brenner_2002_read_params_xml | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_Brenner_Screened_read_params_xml | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_EAM_ErcolAd_read_params_xml | Function eam_spline_V | Function eam_spline_rho | Function eam_spline_F | Function eam_spline_V_d | Function eam_spline_rho_d | Function eam_spline_F_d | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_FB_read_params_xml | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_FS_read_params_xml | Function Vij | Function dVij | Function phi_ij | Function dphi_ij | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_GAP_read_params_xml | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_LJ_read_params_xml | Function IPModel_LJ_pairenergy | Function IPModel_LJ_pairenergy_deriv | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine df3_dr | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_SW_read_params_xml | Function f3 | Function f2 | Function df2_dr | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_Si_MEAM_read_params_xml | Function calc_y | Function calc_dy | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_Template_read_params_xml | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Calc | Subroutine IPModel_startElement_handler | Subroutine IPModel_endElement_handler | Subroutine IPModel_Tersoff_read_params_xml | Function f_C | Function f_C_d | Function g | Function dg_dcos_theta | Uses | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Split_context | Interface free_context | Interface bcast | Interface min | Interface max | Interface sum | Interface sum_in_place | Interface collect | Interface barrier | Subroutine MPI_Print | Uses | Elements | Elements | Interface Initialise | Interface Finalise | Interface Wipe | Interface Zero | Interface Print | Interface add_block | Interface diagonalise | Interface TraceMult | Interface partial_TraceMult | Interface partial_TraceMult_spinor | Interface Re_diag | Interface diag_spinor | Interface scaled_sum | Interface scaled_accum | Interface inverse | Interface multDiag | Interface multDiagRL | Interface matrix_product_sub | Interface add_identity | Interface scale | Interface transpose_sub | Subroutine matrixany_initialise | Module variables | Elements | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface Cutoff | Interface Calc | Interface Minim | Interface test_gradient | Interface n_test_gradient | Subroutine undo_travel | Subroutine print_hook | Subroutine both_func | Subroutine prep_atoms_deform_grad | Subroutine fix_atoms_deform_grad | Subroutine unpack_pos_dg | Subroutine pack_pos_dg | Function dummy_energy_func | Function energy_func | Function gradient_func | Function max_rij_change | Uses | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface cutoff | Interface Calc | Interface setup_parallel | Subroutine Potential_Initialise_filename | Module variables | Subroutine MakeLine | Subroutine QC_QUIP_initialise | Subroutine QC_QUIP_calc | Subroutine QC_QUIP_initialise_hybrid | Subroutine QC_QUIP_calc_hybrid | Subroutine setup_atoms | Function matching_array_sizes | Module variables | Subroutine QUIP_FoX_get_value | Function get_type | Uses | Uses | Uses | Elements | Elements | Elements | Interface Initialise | Interface Finalise | Interface Wipe | Interface Zero | Interface Print | Interface Print_simple | Interface copy | Interface matrix_product_sub | Interface add_block | Interface partial_TraceMult | Interface TraceMult | Interface multDiagRL | Interface check_sparse | Interface get_dense_block | Subroutine add_block_d | Subroutine add_block_z | Function uniq_minval | Module variables | Elements | Elements | Interface Initialise | Interface Finalise | Interface Wipe | Interface Print | Interface init_matrix_desc | Interface coords_local_to_global | Interface coords_global_to_local | Interface diagonalise | Interface inverse | Interface add_identity | Interface matrix_product_sub | Interface matrix_product_vect_asdiagonal_sub | Interface Re_diag | Interface diag_spinor | Subroutine calc_n_proc_rows_cols | Uses | Elements | Interface Initialise | Interface Finalise | Interface cutoff | Interface Wipe | Interface Print | Interface Setup_atoms | Interface solve_diag | Interface calc | Interface calc_diag | Interface calc_GF | Interface find_fermi_E | Interface calc_E_fillings | Interface calc_F_fillings | Interface realloc_match_tbsys | Subroutine TB_Initialise_filename | Subroutine copy_atoms_fields | Subroutine calc_local_atomic_energy_GF | Subroutine calc_local_atomic_num_GF | Subroutine calc_local_atomic_energy | Subroutine calc_local_atomic_num | Subroutine calc_local_orbital_num | Subroutine calc_local_orbital_mom | Subroutine calc_dn_dr_mat | Subroutine calc_dgN_dr_vec | Subroutine calc_dm_from_evecs | Subroutine calc_fermi_factors | Subroutine calc_fermi_derivs | Subroutine calc_mod_fermi_factors | Subroutine absorption | Subroutine dipole_matrix | Function calculate_forces_diag | Function calculate_virial_diag | Function calculate_forces_GF | Function scf_f_correction_GF | Function TB_evals | Uses | Elements | Elements | Interface Initialise | Interface Finalise | Interface Wipe | Interface Zero | Interface Print | Interface add_block | Interface diagonalise | Interface multDiag | Interface multDiagRL | Interface matrix_product_sub | Interface operator(.DOT.) | Interface partial_TraceMult | Interface partial_TraceMult_spinor | Interface TraceMult | Interface Re_diag | Interface diag_spinor | Interface scaled_sum | Interface scaled_accum | Interface inverse | Interface sum_in_place | Interface accum_scaled_elem_product | Interface sum_matrices | Interface transpose_sub | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface n_orbs_of_Z | Interface n_orb_sets_of_Z | Interface n_orbs_of_orb_set_of_Z | Interface orb_type_of_orb_set_of_Z | Interface n_elecs_of_Z | Interface get_HS_blocks | Interface get_dHS_masks | Interface get_dHS_blocks | Interface get_local_rep_E | Interface get_local_rep_E_force | Interface get_local_rep_E_virial | Interface has_fermi_E | Interface has_fermi_T | Interface has_band_width | Interface has_k_density | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface n_orbs_of_Z | Interface n_orb_sets_of_Z | Interface n_orbs_of_orb_set_of_Z | Interface orb_type_of_orb_set_of_Z | Interface n_elecs_of_Z | Interface get_HS_blocks | Interface get_dHS_masks | Interface get_dHS_blocks | Interface get_local_rep_E | Interface get_local_rep_E_force | Interface get_local_rep_E_virial | Interface calc_H_coeff | Interface calc_H_coeff_deriv | Subroutine TBM_startElement_handler | Subroutine TBM_endElement_handler | Subroutine TBModel_Bowler_read_params_xml | Subroutine TBModel_Bowler_fix_tails | Subroutine radial_functions | Subroutine dradial_functions | Function TBModel_Bowler_H_dist_func | Function TBModel_Bowler_H_dist_func_deriv | Function TBModel_Bowler_Vrep_dist_func | Function TBModel_Bowler_Vrep_dist_func_deriv | Function TBModel_Bowler_dist_scaling | Function TBModel_Bowler_dist_scaling_deriv | Function onsite_function | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface n_orbs_of_Z | Interface n_orb_sets_of_Z | Interface n_orbs_of_orb_set_of_Z | Interface orb_type_of_orb_set_of_Z | Interface n_elecs_of_Z | Interface get_HS_blocks | Interface get_dHS_masks | Interface get_dHS_blocks | Interface get_local_rep_E | Interface get_local_rep_E_force | Interface get_local_rep_E_virial | Subroutine TBM_characters_handler | Subroutine TBM_startElement_handler | Subroutine TBM_endElement_handler | Subroutine TBModel_DFTB_read_params_xml | Subroutine radial_functions | Subroutine dradial_functions | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface n_orbs_of_Z | Interface n_orb_sets_of_Z | Interface n_orbs_of_orb_set_of_Z | Interface orb_type_of_orb_set_of_Z | Interface n_elecs_of_Z | Interface get_HS_blocks | Interface get_dHS_masks | Interface get_dHS_blocks | Interface get_local_rep_E | Interface get_local_rep_E_force | Interface get_local_rep_E_virial | Interface calc_H_coeff | Interface calc_H_coeff_deriv | Subroutine TBM_startElement_handler | Subroutine TBM_endElement_handler | Subroutine TBModel_GSP_read_params_xml | Subroutine TBModel_GSP_fix_tails | Subroutine radial_functions | Subroutine dradial_functions | Subroutine TBModel_GSP_calc_c_terms | Subroutine TBModel_GSP_calc_c_terms_deriv | Function TBModel_GSP_calc_O_coeff | Function TBModel_GSP_calc_O_coeff_deriv | Function TBModel_GSP_H_dist_func | Function TBModel_GSP_H_dist_func_deriv | Function TBModel_GSP_screening | Function TBModel_GSP_screening_c | Function TBModel_GSP_screening_c_deriv | Function TBModel_GSP_screening_mu | Function TBModel_GSP_screening_g | Function TBModel_GSP_Vrep_dist_func | Function TBModel_GSP_Vrep_dist_func_deriv | Function TBModel_GSP_Vrep_env | Function TBModel_GSP_Vrep_env_deriv_ij | Function TBModel_GSP_Vrep_env_deriv_wk | Function TBModel_GSP_Vrep_env_emb | Function TBModel_GSP_Vrep_env_emb_term | Function TBModel_GSP_Vrep_env_emb_term_deriv | Function TBModel_GSP_Vrep_env_lambda | Function TBModel_GSP_dist_scaling | Function TBModel_GSP_dist_scaling_deriv | Function onsite_function | Module variables | Elements | Interface Initialise | Interface Finalise | Interface Print | Interface n_orbs_of_Z | Interface n_orb_sets_of_Z | Interface n_orbs_of_orb_set_of_Z | Interface orb_type_of_orb_set_of_Z | Interface n_elecs_of_Z | Interface get_HS_blocks | Interface get_dHS_masks | Interface get_dHS_blocks | Interface get_local_rep_E | Interface get_local_rep_E_force | Interface get_local_rep_E_virial | Subroutine TBM_characters_handler | Subroutine TBM_startElement_handler | Subroutine TBM_endElement_handler | Subroutine TBModel_NRL_TB_read_params_xml | Subroutine TBModel_NRL_TB_change_units | Subroutine radial_functions | Subroutine dradial_functions | Function calc_SK_coeff_H | Function calc_SK_coeff_H_d | Function calc_SK_coeff_S_zero_limit | Function calc_SK_coeff_S_d_zero_limit | Function calc_SK_poly | Function calc_SK_poly_deriv | Function calc_SK_poly_zero_limit | Function calc_SK_poly_zero_limit_deriv | Function onsite_function | Function donsite_function | Function onsite_poly | Function donsite_poly | Function cutoff_function | Function cutoff_function_d | Function cutoff_func_smooth | Function cutoff_func_smooth_d | Module variables | Module variables | Elements | Elements | Elements | Elements | Elements | Interface Initialise | Interface Setup_atoms | Interface Setup_deriv_matrices | Interface Setup_system | Interface Finalise | Interface Print | Interface Wipe | Interface read_params_xml | Interface fill_matrices | Interface fill_these_matrices | Interface fill_dmatrices | Interface fill_sc_matrices | Interface fill_sc_dmatrices | Interface atom_orbital_sum | Interface manifold_orbital_sum | Interface atom_orbital_spread | Interface atom_orbital_spread_mat | Interface ksum_atom_orbital_sum_mat | Interface atom_orbital_sum_mat | Interface set_type | Interface calc_orb_local_pot | Interface update_orb_local_pot | Interface n_elec | Interface scf_get_atomic_n_mom | Interface scf_get_global_N | Interface scf_set_atomic_n_mom | Interface scf_set_global_N | Subroutine check_dipole_model_consistency | Subroutine check_spin_orbit_coupling_consistency | Subroutine initialise_tbsystem_k_dep_stuff | Subroutine add_exch_field_local_pot | Subroutine TBSystem_ksum_mat_d | Subroutine SC_endElement_handler | Subroutine SC_startElement_handler | Subroutine DM_endElement_handler | Subroutine DM_startElement_handler | Subroutine SO_endElement_handler | Subroutine SO_startElement_handler | Subroutine realloc_dgamma_dr | Subroutine get_vecs | Subroutine set_vec | Subroutine add_term_dSCFE_dn | Subroutine add_term_dSCFE_dm | Subroutine add_term_d2SCFE_dgNdn | Subroutine add_term_d2SCFE_dn2_times_vec | Subroutine calc_gamma_dftb | Subroutine calc_dgamma_dr_dftb | Subroutine calc_gamma_nrl_tb | Subroutine calc_dgamma_dr_nrl_tb | Subroutine local_scf_e_correction | Subroutine add_term_local_scf_e_correction | Subroutine add_term_dscf_e_correction_dgN | Subroutine add_term_dscf_e_correction_dn | Subroutine realloc_datomic_local_pot_dr | Subroutine get_dipole_block | Subroutine init_transform | Subroutine realloc_dipole_model | Subroutine realloc_spin_orbit_coupling | Subroutine get_SO_block | Function dftb_s | Function dftb_s_deriv | Function nrl_tb_s_deriv | Function nrl_tb_s | Function F0 | Function dF0 | Function scf_f_correction | Function add_term_scf_f_correction | Function scf_virial_correction | Function add_term_scf_virial_correction | Function scf_e_correction | Module variables | Function angular_function | Function spin_orbit_function | Function dangular_function | Uses | Elements | Interface Initialise | Interface Finalise | Interface Wipe | Interface Print | Interface Setup_system | Interface init_mpi | Interface end_mpi | Interface calc_Gs | Interface calc_dm_from_Gs | Interface calc_mod_dm_from_Gs | Interface Gsum_distrib_inplace | Interface Gsum_distrib | Subroutine calc_GWAG | Function GreensFunctions_calc_chempot | Module variables | Elements | Interface Initialise | Interface init_mpi | Interface Finalise | Interface end_mpi | Interface Print | Interface calc_phase | Interface read_points_xml | Interface min | Interface max | Interface ksum_dup | Interface local_ksum | Interface ksum_distrib | Interface ksum_distrib_inplace | Interface collect | Subroutine KPoints_Initialise_filename | Subroutine finish_initialise | Subroutine KP_characters_handler | Subroutine KP_startElement_handler | Subroutine KP_endElement_handler | Function reciprocal_lattice | Module variables | Interface do_mix_broyden | Interface do_mix_simple | Subroutine do_ridders_residual | Function realloc_hist_dep_stuff | Function realloc_size_dep_stuff | Module variables | Elements | Elements | Elements | Elements | Elements | Elements | Elements | Elements | Elements | Interface finalise | Interface get_qm_list | Subroutine param_initialise | Subroutine create_centred_qmcore | Subroutine print_qm_region | Subroutine construct_buffer_origin | Subroutine read_list_file | Subroutine go_cp2k | Subroutine construct_buffer_RADIUS | Subroutine read_qmlist | Subroutine check_neighbour_numbers | Subroutine calc_topology | Subroutine delete_metal_connects | Subroutine delete_bond | Subroutine write_cp2k_input_files | Subroutine write_cp2k_pdb_file | Subroutine write_cp2k_input_file | Subroutine read_cp2k_forces | Subroutine read_convert_back_pos | Subroutine QUIP_combine_forces | Subroutine energy_conversion | Subroutine force_conversion | Subroutine velocity_conversion | Subroutine velocity_conversion_rev | Function extend_qmlist | Function get_property | Function num_of_bonds | Function check_qmlist_change | Function spline_force | Function real_feq2 | Function matrix_feq2 | Uses | Subroutine print_G_dev | Subroutine print_local_e_dev | Subroutine print_struct | Subroutine make_dia_111_si | Subroutine make_fcc_111_ag | Subroutine make_sys_si | Miscellaneous Subroutines and Functions | Subroutine MetaPotential_FM_initialise | Subroutine MetaPotential_FM_finalise | Subroutine MetaPotential_FM_print | Subroutine MetaPotential_FM_calc | Subroutine do_reference_bulk | Subroutine do_minimise_mm | Subroutine metapotential_local_e_mix_initialise | Subroutine metapotential_local_e_mix_finalise | Subroutine metapotential_local_e_mix_print | Subroutine metapotential_local_e_mix_calc | Subroutine calc_local_energy_mix | Subroutine metapotential_ONIOM_initialise | Subroutine metapotential_ONIOM_finalise | Subroutine metapotential_ONIOM_print | Subroutine metapotential_ONIOM_calc | Subroutine calc_oniom | Subroutine grad_test | Subroutine test_local_e | Subroutine test_grad | Subroutine grad_test | Subroutine grad_test | Function MetaPotential_FM_cutoff | Function metapotential_local_e_mix_cutoff | QUIP_Utils | Uses | Interface calc_elastic_constants | Subroutine Graphene_Elastic | Subroutine inverse_square | Function strain_index | Function youngs_modulus | Function poisson_ratio | Function einstein_frequencies | Uses | Subroutine phonons | Function eval_frozen_phonon | Module variables | Subroutine test_bulk_hot_md | Subroutine test_vacancy_hot_md | Subroutine test_interstitial_hot_md | Subroutine test_100_surface_hot_md | Subroutine test_110_surface_hot_md | Subroutine test_111_surface_hot_md | Subroutine test_shear_x_along_z_hot_md | Subroutine test_shear_x_along_y_hot_md | Subroutine test_bulk_forces | Subroutine test_vacancy_forces | Subroutine test_interstitial_forces | Subroutine test_100_surface_forces | Subroutine test_110_surface_forces | Subroutine test_111_surface_forces | Subroutine test_shear_x_along_z_forces | Subroutine test_shear_x_along_y_forces | Subroutine test_hot_md | Subroutine print_hot_md_log | Subroutine read_hot_md_log | Subroutine test_forces | Subroutine print_test_forces_log | Subroutine read_test_forces_log | Subroutine do_hot_md | Subroutine do_md | Subroutine compare_forces | Subroutine calculate_forces | Subroutine print_xyz_log | Subroutine read_xyz_log | Subroutine print_forces_log | Subroutine print_forces | Subroutine read_forces_log | Subroutine read_forces | Subroutine test_bulk_e | Subroutine test_vacancy_e | Subroutine test_interstitial_e | Subroutine test_100_surface_e | Subroutine test_110_surface_e | Subroutine test_111_surface_e | Subroutine test_shear_x_along_z_e | Subroutine test_shear_x_along_y_e | Subroutine test_bulk_elastic_consts | Subroutine converge_kpoints | Subroutine converge_fermi_t | Subroutine evaluate_forces | Subroutine test_energy | Subroutine evaluate_energies | Subroutine calc_defect_energy | Subroutine do_relax | Subroutine calc_energy | Subroutine print_bulk_structure | Subroutine print_energy_statistics | Subroutine print_force_statistics | Subroutine create_vacancy | Subroutine create_interstitial | Subroutine create_100_surface | Subroutine create_110_surface | Subroutine create_111_surface | Subroutine shear_positions | Subroutine randomise_positions | Uses | Elements | Elements | Elements | Interface initialise | Interface Finalise | Interface Calc | Interface Print | Interface fix | Subroutine TS_initilise_fractionate_chain | Subroutine Interpolate_images | Subroutine calc_tangent | Subroutine calc_force_perp | Subroutine calc_force_4c | Subroutine calc_spring | Subroutine calc_reparameterisation | Subroutine check | Subroutine check_forces | Subroutine integrate_forces | Subroutine TS_print_xyz | Function interp1 | Function isaddle | Module variables | Elements | Interface initialise | Interface print | Interface read_xml | Subroutine tsParams_startElement_handler

generalIndex