| Current view: | top level - src | Coverage | Total | Hit | ||
| Test: | CP2K Regtests (git:936074a) | Lines: | 83.6 % | 281121 | 235121 | |
| Test Date: | 2025-12-04 06:27:48 | Functions: | 78.5 % | 6793 | 5331 | |
|
| LCOV - code coverage report | ||||||||||||||||||||||
| ||||||||||||||||||||||
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|
Filename  |
Line Coverage |
Function Coverage |
||||||
| Rate | Total | Hit | Rate | Total | Hit | |||
| block_p_types.F |
|
0.0 % | 1 | 0.0 % | 1 | |||
| et_coupling.F |
|
0.0 % | 102 | 0.0 % | 1 | |||
| ipi_driver.F |
|
0.0 % | 108 | 0.0 % | 1 | |||
| maxwell_solver_interface.F |
|
0.0 % | 3 | 0.0 % | 1 | |||
| pilaenv_hack.F |
|
0.0 % | 2 | 0.0 % | 1 | |||
| qs_commutators.F |
|
0.0 % | 21 | 0.0 % | 1 | |||
| se_fock_matrix_dbg.F |
|
0.0 % | 13 | 0.0 % | 1 | |||
| tblite_ks_matrix.F |
|
0.0 % | 48 | 0.0 % | 1 | |||
| wannier_states_types.F |
|
0.0 % | 1 | 0.0 % | 1 | |||
| commutator_rkinetic.F |
|
0.0 % | 63 | 0.0 % | 2 | |||
| ipi_environment.F |
|
0.0 % | 45 | 0.0 % | 2 | |||
| minbas_methods.F |
|
0.0 % | 169 | 0.0 % | 2 | |||
| qmmm_gaussian_types.F |
|
0.0 % | 1 | 0.0 % | 2 | |||
| qs_active_space_utils.F |
|
0.0 % | 63 | 0.0 % | 2 | |||
| qs_tddfpt2_bse_utils.F |
|
0.0 % | 158 | 0.0 % | 2 | |||
| mdctrl_types.F |
|
0.0 % | 1 | 0.0 % | 3 | |||
| qs_o3c_methods.F |
|
0.0 % | 53 | 0.0 % | 3 | |||
| tip_scan_methods.F |
|
0.0 % | 108 | 0.0 % | 3 | |||
| domain_submatrix_types.F |
|
0.0 % | 1 | 0.0 % | 4 | |||
| qs_apt_fdiff_types.F |
|
0.0 % | 1 | 0.0 % | 4 | |||
| qs_basis_gradient.F |
|
0.0 % | 126 | 0.0 % | 4 | |||
| semi_empirical_expns3_types.F |
|
0.0 % | 13 | 0.0 % | 4 | |||
| semi_empirical_int3_utils.F |
|
0.0 % | 55 | 0.0 % | 4 | |||
| smeagol_emtoptions.F |
|
0.0 % | 164 | 0.0 % | 4 | |||
| tblite_types.F |
|
0.0 % | 29 | 0.0 % | 4 | |||
| tip_scan_types.F |
|
0.0 % | 85 | 0.0 % | 4 | |||
| ct_types.F |
|
0.0 % | 126 | 0.0 % | 5 | |||
| pexsi_types.F |
|
0.0 % | 84 | 0.0 % | 5 | |||
| qs_mfp.F |
|
0.0 % | 422 | 0.0 % | 5 | |||
| ipi_environment_types.F |
|
0.0 % | 77 | 0.0 % | 6 | |||
| optimize_dmfet_potential.F |
|
0.0 % | 94 | 0.0 % | 6 | |||
| pexsi_methods.F |
|
0.0 % | 190 | 0.0 % | 6 | |||
| transport_env_types.F |
|
0.0 % | 50 | 0.0 % | 6 | |||
| ipi_server.F |
|
0.0 % | 104 | 0.0 % | 7 | |||
| negf_integr_cc.F |
|
0.0 % | 171 | 0.0 % | 7 | |||
| ri_environment_methods.F |
|
0.0 % | 250 | 0.0 % | 7 | |||
| statistical_methods.F |
|
0.0 % | 184 | 0.0 % | 7 | |||
| negf_alloc_types.F |
|
0.0 % | 1 | 0.0 % | 8 | |||
| sockets_interface.F |
|
0.0 % | 51 | 0.0 % | 8 | |||
| ct_methods.F |
|
0.0 % | 549 | 0.0 % | 9 | |||
| pexsi_interface.F |
|
0.0 % | 57 | 0.0 % | 9 | |||
| semi_empirical_int_debug.F |
|
0.0 % | 226 | 0.0 % | 9 | |||
| sockets.c |
|
0.0 % | 105 | 0.0 % | 9 | |||
| wannier90.F |
|
0.0 % | 477 | 0.0 % | 9 | |||
| bse_iterative.F |
|
0.0 % | 554 | 0.0 % | 17 | |||
| kpsym.F |
|
0.0 % | 1068 | 0.0 % | 18 | |||
| hdf5_wrapper.F |
|
0.0 % | 251 | 0.0 % | 19 | |||
| qcschema.F |
|
0.0 % | 304 | 0.0 % | 19 | |||
| tblite_interface.F |
|
0.0 % | 137 | 0.0 % | 19 | |||
| mp2_types.F |
|
96.0 % | 25 | 24 | 5.4 % | 37 | 2 | |
| dm_ls_scf_types.F |
|
93.5 % | 31 | 29 | 10.0 % | 10 | 1 | |
| optimize_basis_types.F |
|
98.1 % | 54 | 53 | 11.8 % | 17 | 2 | |
| beta_gamma_psi.F |
|
3.5 % | 883 | 31 | 12.0 % | 25 | 3 | |
| pao_types.F |
|
95.5 % | 22 | 21 | 12.5 % | 8 | 1 | |
| integration_grid_types.F |
|
47.4 % | 38 | 18 | 12.5 % | 16 | 2 | |
| nnp_environment_types.F |
|
68.2 % | 148 | 101 | 17.6 % | 17 | 3 | |
| kg_environment_types.F |
|
91.4 % | 35 | 32 | 20.0 % | 5 | 1 | |
| qs_dispersion_types.F |
|
97.6 % | 41 | 40 | 20.0 % | 5 | 1 | |
| se_core_matrix.F |
|
35.4 % | 452 | 160 | 20.0 % | 5 | 1 | |
| transport.F |
|
7.4 % | 282 | 21 | 20.0 % | 10 | 2 | |
| almo_scf_types.F |
|
95.8 % | 72 | 69 | 22.2 % | 9 | 2 | |
| qs_fb_buffer_types.F |
|
33.2 % | 238 | 79 | 23.1 % | 26 | 6 | |
| minbas_wfn_analysis.F |
|
5.3 % | 264 | 14 | 25.0 % | 4 | 1 | |
| rpa_gw_sigma_x.F |
|
48.4 % | 430 | 208 | 25.0 % | 4 | 1 | |
| eip_silicon.F |
|
40.5 % | 1475 | 598 | 26.7 % | 15 | 4 | |
| atomic_charges.F |
|
52.0 % | 75 | 39 | 33.3 % | 3 | 1 | |
| mao_wfn_analysis.F |
|
98.4 % | 510 | 502 | 33.3 % | 3 | 1 | |
| outer_scf_control_types.F |
|
94.7 % | 19 | 18 | 33.3 % | 3 | 1 | |
| qs_gcp_types.F |
|
91.7 % | 12 | 11 | 33.3 % | 3 | 1 | |
| qs_kernel_types.F |
|
94.1 % | 17 | 16 | 33.3 % | 3 | 1 | |
| qs_wannier90.F |
|
2.3 % | 306 | 7 | 33.3 % | 3 | 1 | |
| rpa_im_time_force_types.F |
|
95.8 % | 48 | 46 | 33.3 % | 3 | 1 | |
| admm_dm_types.F |
|
96.2 % | 26 | 25 | 33.3 % | 6 | 2 | |
| free_energy_types.F |
|
87.0 % | 54 | 47 | 33.3 % | 6 | 2 | |
| qs_pdos.F |
|
65.9 % | 464 | 306 | 33.3 % | 6 | 2 | |
| qs_diis_types.F |
|
97.7 % | 43 | 42 | 33.3 % | 9 | 3 | |
| lri_integrals.F |
|
67.5 % | 252 | 170 | 33.3 % | 12 | 4 | |
| fist_nonbond_env_types.F |
|
94.4 % | 233 | 220 | 35.7 % | 14 | 5 | |
| qs_harris_types.F |
|
98.7 % | 79 | 78 | 36.4 % | 11 | 4 | |
| mixed_cdft_types.F |
|
75.7 % | 206 | 156 | 36.8 % | 19 | 7 | |
| metadynamics_types.F |
|
98.8 % | 84 | 83 | 40.0 % | 10 | 4 | |
| qs_cdft_types.F |
|
86.5 % | 170 | 147 | 40.0 % | 15 | 6 | |
| lri_environment_types.F |
|
94.4 % | 514 | 485 | 41.5 % | 41 | 17 | |
| hfx_types.F |
|
97.0 % | 1211 | 1175 | 41.5 % | 53 | 22 | |
| embed_types.F |
|
78.1 % | 73 | 57 | 44.4 % | 9 | 4 | |
| extended_system_types.F |
|
97.8 % | 45 | 44 | 44.4 % | 9 | 4 | |
| qs_tddfpt2_soc_types.F |
|
98.4 % | 64 | 63 | 44.4 % | 9 | 4 | |
| qs_o3c_types.F |
|
77.8 % | 225 | 175 | 44.4 % | 18 | 8 | |
| qmmm_types_low.F |
|
98.6 % | 217 | 214 | 45.2 % | 31 | 14 | |
| qs_loc_methods.F |
|
36.7 % | 528 | 194 | 45.5 % | 11 | 5 | |
| cp_control_types.F |
|
97.2 % | 217 | 211 | 46.6 % | 58 | 27 | |
| atom_set_basis.F |
|
81.2 % | 117 | 95 | 50.0 % | 2 | 1 | |
| exclusion_types.F |
|
92.9 % | 14 | 13 | 50.0 % | 2 | 1 | |
| fist_efield_types.F |
|
92.9 % | 14 | 13 | 50.0 % | 2 | 1 | |
| lri_ks_methods.F |
|
36.2 % | 69 | 25 | 50.0 % | 2 | 1 | |
| manybody_quip.F |
|
40.0 % | 5 | 2 | 50.0 % | 2 | 1 | |
| qs_atomic_block.F |
|
98.5 % | 68 | 67 | 50.0 % | 2 | 1 | |
| qs_basis_rotation_methods.F |
|
35.8 % | 53 | 19 | 50.0 % | 2 | 1 | |
| qs_kpp1_env_types.F |
|
95.0 % | 20 | 19 | 50.0 % | 2 | 1 | |
| qs_ks_qmmm_types.F |
|
91.7 % | 12 | 11 | 50.0 % | 2 | 1 | |
| qs_p_env_types.F |
|
97.2 % | 36 | 35 | 50.0 % | 2 | 1 | |
| s_square_methods.F |
|
53.7 % | 67 | 36 | 50.0 % | 2 | 1 | |
| semi_empirical_expns3_methods.F |
|
2.9 % | 102 | 3 | 50.0 % | 2 | 1 | |
| commutator_rpnl.F |
|
50.3 % | 199 | 100 | 50.0 % | 4 | 2 | |
| greenx_interface.F |
|
49.5 % | 103 | 51 | 50.0 % | 4 | 2 | |
| libgrpp_integrals.F |
|
39.9 % | 278 | 111 | 50.0 % | 4 | 2 | |
| negf_subgroup_types.F |
|
71.0 % | 31 | 22 | 50.0 % | 4 | 2 | |
| rpa_communication.F |
|
75.2 % | 230 | 173 | 50.0 % | 4 | 2 | |
| debug_os_integrals.F |
|
43.3 % | 270 | 117 | 50.0 % | 6 | 3 | |
| qs_rho_atom_types.F |
|
97.1 % | 102 | 99 | 50.0 % | 6 | 3 | |
| negf_control_types.F |
|
82.9 % | 228 | 189 | 50.0 % | 8 | 4 | |
| optimize_input.F |
|
97.7 % | 310 | 303 | 50.0 % | 8 | 4 | |
| qs_tddfpt2_types.F |
|
97.6 % | 420 | 410 | 50.0 % | 8 | 4 | |
| qs_wf_history_types.F |
|
94.9 % | 39 | 37 | 50.0 % | 8 | 4 | |
| topology_types.F |
|
99.4 % | 344 | 342 | 50.0 % | 10 | 5 | |
| atom_types.F |
|
63.4 % | 1748 | 1109 | 52.4 % | 42 | 22 | |
| splines_types.F |
|
61.7 % | 128 | 79 | 52.9 % | 17 | 9 | |
| ewalds_multipole.F |
|
52.1 % | 961 | 501 | 53.3 % | 15 | 8 | |
| qs_fb_env_types.F |
|
76.1 % | 109 | 83 | 54.5 % | 11 | 6 | |
| admm_types.F |
|
98.2 % | 273 | 268 | 55.6 % | 9 | 5 | |
| qmmm_gpw_forces.F |
|
57.5 % | 468 | 269 | 55.6 % | 9 | 5 | |
| mulliken.F |
|
54.8 % | 314 | 172 | 55.6 % | 18 | 10 | |
| qs_fb_distribution_methods.F |
|
76.8 % | 272 | 209 | 55.6 % | 18 | 10 | |
| semi_empirical_types.F |
|
68.6 % | 334 | 229 | 55.6 % | 18 | 10 | |
| qs_linres_types.F |
|
76.2 % | 349 | 266 | 56.2 % | 32 | 18 | |
| dkh_main.F |
|
41.2 % | 815 | 336 | 56.7 % | 30 | 17 | |
| cp_ddapc_util.F |
|
67.5 % | 391 | 264 | 57.1 % | 7 | 4 | |
| exstates_types.F |
|
92.5 % | 80 | 74 | 57.1 % | 7 | 4 | |
| lri_optimize_ri_basis_types.F |
|
95.7 % | 69 | 66 | 57.1 % | 7 | 4 | |
| rixs_types.F |
|
97.0 % | 33 | 32 | 57.1 % | 7 | 4 | |
| smeagol_control_types.F |
|
66.9 % | 124 | 83 | 57.1 % | 7 | 4 | |
| group_dist_types.F |
|
68.8 % | 80 | 55 | 57.1 % | 14 | 8 | |
| submatrix_types.F |
|
89.2 % | 83 | 74 | 57.1 % | 21 | 12 | |
| qs_grid_atom.F |
|
97.7 % | 308 | 301 | 58.3 % | 12 | 7 | |
| ace_wrapper.F |
|
90.9 % | 22 | 20 | 60.0 % | 5 | 3 | |
| et_coupling_types.F |
|
75.0 % | 20 | 15 | 60.0 % | 5 | 3 | |
| fist_neighbor_list_types.F |
|
98.6 % | 146 | 144 | 60.0 % | 5 | 3 | |
| gle_system_types.F |
|
81.9 % | 105 | 86 | 60.0 % | 5 | 3 | |
| global_types.F |
|
95.7 % | 23 | 22 | 60.0 % | 5 | 3 | |
| lri_forces.F |
|
65.9 % | 132 | 87 | 60.0 % | 5 | 3 | |
| mixed_energy_types.F |
|
86.7 % | 15 | 13 | 60.0 % | 5 | 3 | |
| negf_green_cache.F |
|
97.5 % | 40 | 39 | 60.0 % | 5 | 3 | |
| preconditioner_types.F |
|
91.8 % | 49 | 45 | 60.0 % | 5 | 3 | |
| qs_density_mixing_types.F |
|
91.4 % | 266 | 243 | 60.0 % | 5 | 3 | |
| qs_dftb_types.F |
|
97.1 % | 34 | 33 | 60.0 % | 5 | 3 | |
| qs_integral_utils.F |
|
56.7 % | 30 | 17 | 60.0 % | 5 | 3 | |
| qs_oce_types.F |
|
93.8 % | 16 | 15 | 60.0 % | 5 | 3 | |
| kpoint_k_r_trafo_simple.F |
|
40.8 % | 125 | 51 | 60.0 % | 10 | 6 | |
| negf_integr_simpson.F |
|
91.5 % | 246 | 225 | 60.0 % | 10 | 6 | |
| qs_fb_hash_table_types.F |
|
65.3 % | 118 | 77 | 60.0 % | 15 | 9 | |
| rpa_exchange.F |
|
97.6 % | 373 | 364 | 60.0 % | 15 | 9 | |
| qs_active_space_methods.F |
|
71.8 % | 1596 | 1146 | 60.7 % | 28 | 17 | |
| torch_api.F |
|
99.2 % | 123 | 122 | 60.9 % | 46 | 28 | |
| rt_propagation_types.F |
|
99.1 % | 233 | 231 | 61.5 % | 13 | 8 | |
| auto_basis.F |
|
68.1 % | 351 | 239 | 62.5 % | 8 | 5 | |
| qs_tddfpt2_stda_types.F |
|
97.7 % | 86 | 84 | 62.5 % | 8 | 5 | |
| task_list_types.F |
|
98.9 % | 88 | 87 | 62.5 % | 8 | 5 | |
| almo_scf_optimizer.F |
|
54.5 % | 3155 | 1720 | 62.9 % | 35 | 22 | |
| cryssym.F |
|
63.1 % | 279 | 176 | 63.6 % | 11 | 7 | |
| qs_dispersion_d4.F |
|
68.8 % | 516 | 355 | 63.6 % | 11 | 7 | |
| qs_force_types.F |
|
75.7 % | 259 | 196 | 63.6 % | 11 | 7 | |
| qs_scf_types.F |
|
87.4 % | 214 | 187 | 63.6 % | 11 | 7 | |
| qs_neighbor_list_types.F |
|
92.9 % | 312 | 290 | 63.6 % | 33 | 21 | |
| hfx_load_balance_methods.F |
|
68.1 % | 1046 | 712 | 64.3 % | 14 | 9 | |
| kpoint_types.F |
|
90.0 % | 271 | 244 | 64.7 % | 17 | 11 | |
| xas_tdp_types.F |
|
93.7 % | 523 | 490 | 65.2 % | 23 | 15 | |
| eeq_input.F |
|
97.2 % | 36 | 35 | 66.7 % | 3 | 2 | |
| fist_force.F |
|
84.6 % | 428 | 362 | 66.7 % | 3 | 2 | |
| iao_types.F |
|
93.7 % | 63 | 59 | 66.7 % | 3 | 2 | |
| mm_mapping_library.F |
|
96.8 % | 31 | 30 | 66.7 % | 3 | 2 | |
| qmmm_types.F |
|
85.7 % | 21 | 18 | 66.7 % | 3 | 2 | |
| qmmmx_types.F |
|
90.0 % | 10 | 9 | 66.7 % | 3 | 2 | |
| qs_charges_types.F |
|
87.0 % | 23 | 20 | 66.7 % | 3 | 2 | |
| qs_electric_field_gradient.F |
|
63.4 % | 262 | 166 | 66.7 % | 3 | 2 | |
| qs_scf_lanczos.F |
|
57.9 % | 437 | 253 | 66.7 % | 3 | 2 | |
| rpa_gw_ic.F |
|
47.3 % | 146 | 69 | 66.7 % | 3 | 2 | |
| simpar_types.F |
|
88.9 % | 9 | 8 | 66.7 % | 3 | 2 | |
| soc_pseudopotential_methods.F |
|
70.5 % | 112 | 79 | 66.7 % | 3 | 2 | |
| al_system_types.F |
|
96.9 % | 32 | 31 | 66.7 % | 6 | 4 | |
| atom_optimization.F |
|
94.7 % | 94 | 89 | 66.7 % | 6 | 4 | |
| constraint_vsite.F |
|
71.1 % | 90 | 64 | 66.7 % | 6 | 4 | |
| csvr_system_types.F |
|
97.7 % | 43 | 42 | 66.7 % | 6 | 4 | |
| farming_types.F |
|
97.1 % | 35 | 34 | 66.7 % | 6 | 4 | |
| hirshfeld_types.F |
|
87.5 % | 56 | 49 | 66.7 % | 6 | 4 | |
| mixed_environment_types.F |
|
81.2 % | 85 | 69 | 66.7 % | 6 | 4 | |
| mscfg_types.F |
|
98.9 % | 89 | 88 | 66.7 % | 6 | 4 | |
| qs_fxc.F |
|
49.7 % | 308 | 153 | 66.7 % | 6 | 4 | |
| qs_matrix_pools.F |
|
62.2 % | 209 | 130 | 66.7 % | 6 | 4 | |
| xtb_types.F |
|
54.4 % | 147 | 80 | 66.7 % | 6 | 4 | |
| hartree_local_types.F |
|
84.1 % | 44 | 37 | 66.7 % | 9 | 6 | |
| qs_rho_types.F |
|
81.0 % | 100 | 81 | 66.7 % | 9 | 6 | |
| sap_kind_types.F |
|
95.5 % | 154 | 147 | 66.7 % | 9 | 6 | |
| semi_empirical_mpole_types.F |
|
98.1 % | 52 | 51 | 66.7 % | 9 | 6 | |
| graphcon.F |
|
97.3 % | 220 | 214 | 66.7 % | 12 | 8 | |
| pao_io.F |
|
81.3 % | 294 | 239 | 66.7 % | 12 | 8 | |
| qs_fb_matrix_data_types.F |
|
73.6 % | 106 | 78 | 66.7 % | 12 | 8 | |
| semi_empirical_int_gks.F |
|
54.0 % | 681 | 368 | 66.7 % | 12 | 8 | |
| force_field_types.F |
|
99.3 % | 437 | 434 | 66.7 % | 15 | 10 | |
| linesearch.F |
|
94.6 % | 295 | 279 | 66.7 % | 15 | 10 | |
| negf_env_types.F |
|
93.6 % | 420 | 393 | 66.7 % | 18 | 12 | |
| atom_output.F |
|
60.0 % | 452 | 271 | 69.2 % | 13 | 9 | |
| qs_localization_methods.F |
|
81.8 % | 1507 | 1232 | 69.2 % | 26 | 18 | |
| hfx_ri.F |
|
80.6 % | 1907 | 1537 | 69.6 % | 23 | 16 | |
| atom_xc.F |
|
65.7 % | 630 | 414 | 70.0 % | 10 | 7 | |
| negf_integr_utils.F |
|
88.7 % | 62 | 55 | 70.0 % | 10 | 7 | |
| qs_active_space_types.F |
|
87.3 % | 118 | 103 | 70.0 % | 10 | 7 | |
| scf_control_types.F |
|
96.6 % | 298 | 288 | 70.0 % | 10 | 7 | |
| domain_submatrix_methods.F |
|
83.6 % | 675 | 564 | 70.0 % | 20 | 14 | |
| post_scf_bandstructure_types.F |
|
99.4 % | 162 | 161 | 70.6 % | 17 | 12 | |
| cp_ddapc_types.F |
|
96.3 % | 164 | 158 | 71.4 % | 7 | 5 | |
| pwdft_environment_types.F |
|
85.9 % | 64 | 55 | 71.4 % | 7 | 5 | |
| qs_cdft_opt_types.F |
|
89.6 % | 106 | 95 | 71.4 % | 7 | 5 | |
| qs_ot_types.F |
|
92.5 % | 479 | 443 | 71.4 % | 7 | 5 | |
| qs_p_env_methods.F |
|
66.0 % | 297 | 196 | 71.4 % | 7 | 5 | |
| se_fock_matrix_integrals.F |
|
77.7 % | 390 | 303 | 71.4 % | 14 | 10 | |
| qs_fb_atomic_halo_types.F |
|
80.7 % | 233 | 188 | 71.4 % | 28 | 20 | |
| f77_interface.F |
|
78.6 % | 519 | 408 | 72.4 % | 29 | 21 | |
| qs_fb_com_tasks_types.F |
|
93.8 % | 388 | 364 | 72.4 % | 29 | 21 | |
| nnp_force.F |
|
81.7 % | 263 | 215 | 72.7 % | 11 | 8 | |
| qs_fb_trial_fns_types.F |
|
82.5 % | 57 | 47 | 72.7 % | 11 | 8 | |
| qs_tddfpt2_subgroups.F |
|
95.1 % | 283 | 269 | 72.7 % | 11 | 8 | |
| kg_vertex_coloring_methods.F |
|
82.5 % | 251 | 207 | 73.3 % | 15 | 11 | |
| pair_potential_types.F |
|
90.3 % | 1152 | 1040 | 73.8 % | 122 | 90 | |
| cp2k_info.F |
|
72.7 % | 77 | 56 | 75.0 % | 4 | 3 | |
| cp_dbcsr_cp2k_link.F |
|
71.7 % | 293 | 210 | 75.0 % | 4 | 3 | |
| cp_dbcsr_diag.F |
|
71.6 % | 95 | 68 | 75.0 % | 4 | 3 | |
| deepmd_wrapper.F |
|
96.8 % | 31 | 30 | 75.0 % | 4 | 3 | |
| ec_env_types.F |
|
98.8 % | 81 | 80 | 75.0 % | 4 | 3 | |
| fist_energy_types.F |
|
87.5 % | 24 | 21 | 75.0 % | 4 | 3 | |
| qs_energy_types.F |
|
95.4 % | 65 | 62 | 75.0 % | 4 | 3 | |
| qs_initial_guess.F |
|
73.6 % | 641 | 472 | 75.0 % | 4 | 3 | |
| qs_period_efield_types.F |
|
96.2 % | 26 | 25 | 75.0 % | 4 | 3 | |
| qs_subsys_types.F |
|
97.4 % | 39 | 38 | 75.0 % | 4 | 3 | |
| rel_control_types.F |
|
95.2 % | 21 | 20 | 75.0 % | 4 | 3 | |
| se_fock_matrix_coulomb.F |
|
68.6 % | 710 | 487 | 75.0 % | 4 | 3 | |
| almo_scf_diis_types.F |
|
88.8 % | 188 | 167 | 75.0 % | 8 | 6 | |
| ec_external.F |
|
71.2 % | 330 | 235 | 75.0 % | 8 | 6 | |
| negf_matrix_utils.F |
|
51.0 % | 337 | 172 | 75.0 % | 8 | 6 | |
| qs_tddfpt2_properties.F |
|
92.4 % | 622 | 575 | 75.0 % | 8 | 6 | |
| force_env_types.F |
|
89.7 % | 233 | 209 | 75.0 % | 12 | 9 | |
| libint_2c_3c.F |
|
89.4 % | 536 | 479 | 75.0 % | 12 | 9 | |
| qs_tensors_types.F |
|
98.5 % | 199 | 196 | 75.0 % | 12 | 9 | |
| pao_ml.F |
|
97.9 % | 236 | 231 | 75.0 % | 16 | 12 | |
| qs_rho0_types.F |
|
95.0 % | 180 | 171 | 75.0 % | 16 | 12 | |
| et_coupling_proj.F |
|
76.8 % | 616 | 473 | 75.0 % | 20 | 15 | |
| cp_dbcsr_operations.F |
|
79.6 % | 452 | 360 | 75.0 % | 28 | 21 | |
| atom_upf.F |
|
83.6 % | 396 | 331 | 76.9 % | 13 | 10 | |
| almo_scf_lbfgs_types.F |
|
97.3 % | 74 | 72 | 77.8 % | 9 | 7 | |
| input_restart_force_eval.F |
|
76.7 % | 382 | 293 | 77.8 % | 9 | 7 | |
| mp2_integrals.F |
|
95.6 % | 544 | 520 | 77.8 % | 9 | 7 | |
| mp2_ri_grad_util.F |
|
98.4 % | 758 | 746 | 77.8 % | 9 | 7 | |
| qs_loc_types.F |
|
95.2 % | 105 | 100 | 77.8 % | 9 | 7 | |
| qs_local_rho_types.F |
|
92.6 % | 94 | 87 | 77.8 % | 9 | 7 | |
| replica_types.F |
|
90.4 % | 114 | 103 | 77.8 % | 9 | 7 | |
| rpa_sigma_functional.F |
|
33.7 % | 522 | 176 | 77.8 % | 9 | 7 | |
| qs_nl_hash_table_types.F |
|
92.7 % | 109 | 101 | 78.6 % | 14 | 11 | |
| bse_properties.F |
|
95.6 % | 411 | 393 | 80.0 % | 5 | 4 | |
| dgemm_counter_types.F |
|
84.0 % | 25 | 21 | 80.0 % | 5 | 4 | |
| fist_neighbor_lists.F |
|
99.0 % | 392 | 388 | 80.0 % | 5 | 4 | |
| fp_types.F |
|
96.4 % | 55 | 53 | 80.0 % | 5 | 4 | |
| hfx_communication.F |
|
94.6 % | 257 | 243 | 80.0 % | 5 | 4 | |
| input_cp2k_binary_restarts.F |
|
91.4 % | 371 | 339 | 80.0 % | 5 | 4 | |
| negf_atom_map.F |
|
94.9 % | 78 | 74 | 80.0 % | 5 | 4 | |
| qs_block_davidson_types.F |
|
90.6 % | 53 | 48 | 80.0 % | 5 | 4 | |
| qs_gspace_mixing.F |
|
68.7 % | 585 | 402 | 80.0 % | 5 | 4 | |
| qs_kpp1_env_methods.F |
|
56.2 % | 233 | 131 | 80.0 % | 5 | 4 | |
| qs_tddfpt2_restart.F |
|
78.4 % | 241 | 189 | 80.0 % | 5 | 4 | |
| semi_empirical_store_int_types.F |
|
96.1 % | 77 | 74 | 80.0 % | 5 | 4 | |
| subcell_types.F |
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95.9 % | 74 | 71 | 80.0 % | 5 | 4 | |
| taper_types.F |
|
96.2 % | 26 | 25 | 80.0 % | 5 | 4 | |
| trexio_utils.F |
|
64.8 % | 710 | 460 | 80.0 % | 5 | 4 | |
| xas_control.F |
|
96.8 % | 95 | 92 | 80.0 % | 5 | 4 | |
| xas_env_types.F |
|
90.8 % | 119 | 108 | 80.0 % | 5 | 4 | |
| mp2_eri.F |
|
90.2 % | 633 | 571 | 80.0 % | 10 | 8 | |
| qs_cneo_types.F |
|
93.0 % | 158 | 147 | 80.0 % | 10 | 8 | |
| submatrix_dissection.F |
|
87.2 % | 406 | 354 | 80.0 % | 10 | 8 | |
| almo_scf_methods.F |
|
77.4 % | 1016 | 786 | 80.0 % | 25 | 20 | |
| rpa_grad.F |
|
81.6 % | 1141 | 931 | 81.2 % | 32 | 26 | |
| qs_kind_types.F |
|
77.4 % | 1931 | 1494 | 81.5 % | 27 | 22 | |
| mao_methods.F |
|
76.4 % | 365 | 279 | 81.8 % | 11 | 9 | |
| qs_mo_types.F |
|
94.3 % | 174 | 164 | 81.8 % | 11 | 9 | |
| smeagol_matrix_utils.F |
|
74.7 % | 708 | 529 | 82.4 % | 17 | 14 | |
| cp_dbcsr_output.F |
|
77.3 % | 251 | 194 | 83.3 % | 6 | 5 | |
| distribution_2d_types.F |
|
62.3 % | 236 | 147 | 83.3 % | 6 | 5 | |
| eip_environment_types.F |
|
77.9 % | 104 | 81 | 83.3 % | 6 | 5 | |
| ewald_pw_types.F |
|
92.8 % | 139 | 129 | 83.3 % | 6 | 5 | |
| fermi_utils.F |
|
80.4 % | 168 | 135 | 83.3 % | 6 | 5 | |
| fist_environment_types.F |
|
80.8 % | 125 | 101 | 83.3 % | 6 | 5 | |
| hairy_probes.F |
|
55.2 % | 239 | 132 | 83.3 % | 6 | 5 | |
| hfx_energy_potential.F |
|
88.7 % | 406 | 360 | 83.3 % | 6 | 5 | |
| kg_environment.F |
|
87.4 % | 294 | 257 | 83.3 % | 6 | 5 | |
| kpoint_transitional.F |
|
88.2 % | 34 | 30 | 83.3 % | 6 | 5 | |
| local_gemm_api.F |
|
94.7 % | 19 | 18 | 83.3 % | 6 | 5 | |
| smeagol_interface.F |
|
55.9 % | 324 | 181 | 83.3 % | 6 | 5 | |
| soc_pseudopotential_utils.F |
|
90.0 % | 110 | 99 | 83.3 % | 6 | 5 | |
| constraint_3x3.F |
|
95.5 % | 352 | 336 | 83.3 % | 12 | 10 | |
| constraint_4x6.F |
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97.3 % | 588 | 572 | 83.3 % | 12 | 10 | |
| cp_eri_mme_interface.F |
|
99.0 % | 305 | 302 | 83.3 % | 12 | 10 | |
| kpoint_methods.F |
|
74.4 % | 835 | 621 | 83.3 % | 12 | 10 | |
| semi_empirical_parameters.F |
|
41.2 % | 8233 | 3391 | 83.3 % | 12 | 10 | |
| mp2_direct_method.F |
|
85.2 % | 770 | 656 | 85.7 % | 7 | 6 | |
| negf_green_methods.F |
|
99.1 % | 108 | 107 | 85.7 % | 7 | 6 | |
| paw_proj_set_types.F |
|
95.9 % | 363 | 348 | 85.7 % | 7 | 6 | |
| preconditioner_apply.F |
|
82.7 % | 81 | 67 | 85.7 % | 7 | 6 | |
| preconditioner_solvers.F |
|
78.5 % | 107 | 84 | 85.7 % | 7 | 6 | |
| qs_environment_types.F |
|
81.3 % | 654 | 532 | 85.7 % | 7 | 6 | |
| qs_harmonics_atom.F |
|
98.5 % | 133 | 131 | 85.7 % | 7 | 6 | |
| qs_ks_types.F |
|
93.1 % | 333 | 310 | 85.7 % | 7 | 6 | |
| qs_oce_methods.F |
|
73.2 % | 310 | 227 | 85.7 % | 7 | 6 | |
| qs_outer_scf.F |
|
89.3 % | 290 | 259 | 85.7 % | 7 | 6 | |
| qs_tddfpt2_soc.F |
|
97.7 % | 620 | 606 | 85.7 % | 7 | 6 | |
| semi_empirical_int_num.F |
|
85.0 % | 400 | 340 | 86.7 % | 15 | 13 | |
| ewald_environment_types.F |
|
98.1 % | 207 | 203 | 87.5 % | 8 | 7 | |
| qs_ks_methods.F |
|
91.8 % | 514 | 472 | 87.5 % | 8 | 7 | |
| qs_tddfpt2_soc_utils.F |
|
94.3 % | 211 | 199 | 87.5 % | 8 | 7 | |
| xc_pot_saop.F |
|
43.2 % | 542 | 234 | 87.5 % | 8 | 7 | |
| kpoint_coulomb_2c.F |
|
99.3 % | 298 | 296 | 87.5 % | 16 | 14 | |
| negf_methods.F |
|
73.0 % | 1191 | 869 | 88.2 % | 17 | 15 | |
| topology_util.F |
|
96.6 % | 593 | 573 | 88.2 % | 17 | 15 | |
| atom_grb.F |
|
98.1 % | 702 | 689 | 88.9 % | 9 | 8 | |
| bse_print.F |
|
91.9 % | 434 | 399 | 88.9 % | 9 | 8 | |
| colvar_utils.F |
|
82.5 % | 342 | 282 | 88.9 % | 9 | 8 | |
| gw_communication.F |
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97.2 % | 386 | 375 | 88.9 % | 9 | 8 | |
| qs_fb_filter_matrix_methods.F |
|
97.3 % | 407 | 396 | 88.9 % | 9 | 8 | |
| qs_ks_utils.F |
|
80.0 % | 812 | 650 | 88.9 % | 9 | 8 | |
| xtb_potentials.F |
|
97.1 % | 421 | 409 | 88.9 % | 9 | 8 | |
| constraint_clv.F |
|
94.4 % | 248 | 234 | 88.9 % | 18 | 16 | |
| qs_resp.F |
|
92.5 % | 814 | 753 | 88.9 % | 18 | 16 | |
| iterate_matrix.F |
|
94.3 % | 874 | 824 | 89.5 % | 19 | 17 | |
| xas_tdp_utils.F |
|
93.2 % | 1317 | 1227 | 89.5 % | 19 | 17 | |
| colvar_methods.F |
|
80.9 % | 3495 | 2828 | 89.6 % | 48 | 43 | |
| atom_utils.F |
|
79.8 % | 1191 | 950 | 89.8 % | 49 | 44 | |
| force_env_methods.F |
|
90.8 % | 878 | 797 | 90.0 % | 10 | 9 | |
| manybody_gal.F |
|
86.4 % | 279 | 241 | 90.0 % | 10 | 9 | |
| manybody_gal21.F |
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80.1 % | 332 | 266 | 90.0 % | 10 | 9 | |
| mode_selective.F |
|
91.9 % | 665 | 611 | 90.0 % | 10 | 9 | |
| qs_neighbor_lists.F |
|
96.7 % | 856 | 828 | 90.0 % | 10 | 9 | |
| qs_scf_methods.F |
|
75.7 % | 251 | 190 | 90.0 % | 10 | 9 | |
| qs_wf_history_methods.F |
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83.1 % | 498 | 414 | 90.0 % | 10 | 9 | |
| torch_c_api.cpp |
|
91.8 % | 110 | 101 | 90.0 % | 30 | 27 | |
| qs_tensors.F |
|
94.8 % | 1143 | 1084 | 90.5 % | 21 | 19 | |
| rpa_gw_kpoints_util.F |
|
82.7 % | 617 | 510 | 90.5 % | 21 | 19 | |
| force_fields_input.F |
|
91.9 % | 1451 | 1333 | 90.5 % | 42 | 38 | |
| qs_cdft_utils.F |
|
87.0 % | 675 | 587 | 90.9 % | 11 | 10 | |
| qs_mo_methods.F |
|
88.4 % | 293 | 259 | 90.9 % | 11 | 10 | |
| qs_vxc_atom.F |
|
79.4 % | 1259 | 1000 | 90.9 % | 11 | 10 | |
| atom_sgp.F |
|
82.6 % | 645 | 533 | 91.7 % | 12 | 11 | |
| dm_ls_scf_qs.F |
|
85.8 % | 261 | 224 | 91.7 % | 12 | 11 | |
| xas_tdp_methods.F |
|
85.8 % | 1570 | 1347 | 92.0 % | 25 | 23 | |
| qs_linres_op.F |
|
85.1 % | 516 | 439 | 92.3 % | 13 | 12 | |
| qs_vcd_ao.F |
|
93.8 % | 536 | 503 | 92.3 % | 13 | 12 | |
| optimize_embedding_potential.F |
|
81.2 % | 1312 | 1065 | 92.7 % | 41 | 38 | |
| lri_environment_methods.F |
|
91.1 % | 428 | 390 | 92.9 % | 14 | 13 | |
| qs_dispersion_cnum.F |
|
98.3 % | 239 | 235 | 92.9 % | 14 | 13 | |
| qs_dispersion_nonloc.F |
|
91.5 % | 413 | 378 | 92.9 % | 14 | 13 | |
| qs_linres_current.F |
|
92.3 % | 1275 | 1177 | 92.9 % | 14 | 13 | |
| hfx_ri_kp.F |
|
97.1 % | 2263 | 2198 | 92.9 % | 42 | 39 | |
| bse_util.F |
|
84.6 % | 722 | 611 | 93.3 % | 15 | 14 | |
| eeq_method.F |
|
90.5 % | 852 | 771 | 93.3 % | 15 | 14 | |
| xas_tdp_kernel.F |
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90.4 % | 437 | 395 | 93.3 % | 15 | 14 | |
| gw_utils.F |
|
92.3 % | 1293 | 1194 | 93.6 % | 47 | 44 | |
| almo_scf.F |
|
83.0 % | 915 | 759 | 93.8 % | 16 | 15 | |
| atom_fit.F |
|
86.6 % | 1167 | 1011 | 93.8 % | 16 | 15 | |
| qs_moments.F |
|
86.6 % | 1487 | 1287 | 93.8 % | 16 | 15 | |
| manybody_tersoff.F |
|
98.2 % | 334 | 328 | 94.1 % | 17 | 16 | |
| mp2_grids.F |
|
92.1 % | 542 | 499 | 94.1 % | 17 | 16 | |
| qmmm_image_charge.F |
|
90.0 % | 418 | 376 | 94.1 % | 17 | 16 | |
| qs_collocate_density.F |
|
77.1 % | 1073 | 827 | 94.1 % | 17 | 16 | |
| header.F |
|
94.1 % | 270 | 254 | 94.7 % | 19 | 18 | |
| input_cp2k_dft.F |
|
99.5 % | 745 | 741 | 95.0 % | 20 | 19 | |
| xas_tdp_atom.F |
|
95.8 % | 1141 | 1093 | 95.0 % | 20 | 19 | |
| optimize_basis_utils.F |
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74.6 % | 500 | 373 | 95.5 % | 22 | 21 | |
| energy_corrections.F |
|
82.8 % | 1683 | 1394 | 95.7 % | 23 | 22 | |
| libint_wrapper.F |
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99.5 % | 196 | 195 | 96.2 % | 26 | 25 | |
| molsym.F |
|
96.8 % | 657 | 636 | 96.8 % | 31 | 30 | |
| task_list_methods.F |
|
85.2 % | 1072 | 913 | 97.1 % | 35 | 34 | |
| post_scf_bandstructure_utils.F |
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94.2 % | 1131 | 1065 | 97.3 % | 37 | 36 | |
| gw_large_cell_gamma.F |
|
92.7 % | 738 | 684 | 97.5 % | 40 | 39 | |
| ace_nlist.F |
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100.0 % | 102 | 102 | 100.0 % | 1 | 1 | |
| atom_basis.F |
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97.8 % | 135 | 132 | 100.0 % | 1 | 1 | |
| atom_pseudo.F |
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96.9 % | 224 | 217 | 100.0 % | 1 | 1 | |
| bse_main.F |
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89.3 % | 56 | 50 | 100.0 % | 1 | 1 | |
| core_ppnl.F |
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97.5 % | 122 | 119 | 100.0 % | 1 | 1 | |
| cp_realspace_grid_init.F |
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100.0 % | 19 | 19 | 100.0 % | 1 | 1 | |
| cp_symmetry.F |
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96.9 % | 64 | 62 | 100.0 % | 1 | 1 | |
| eeq_data.F |
|
60.0 % | 15 | 9 | 100.0 % | 1 | 1 | |
| embed_main.F |
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85.0 % | 60 | 51 | 100.0 % | 1 | 1 | |
| ex_property_calculation.F |
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96.3 % | 108 | 104 | 100.0 % | 1 | 1 | |
| excited_states.F |
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96.0 % | 50 | 48 | 100.0 % | 1 | 1 | |
| external_potential_methods.F |
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100.0 % | 54 | 54 | 100.0 % | 1 | 1 | |
| fist_intra_force.F |
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87.9 % | 306 | 269 | 100.0 % | 1 | 1 | |
| fist_main.F |
|
85.7 % | 14 | 12 | 100.0 % | 1 | 1 | |
| fist_neighbor_list_control.F |
|
98.1 % | 106 | 104 | 100.0 % | 1 | 1 | |
| gapw_1c_basis_set.F |
|
99.0 % | 103 | 102 | 100.0 % | 1 | 1 | |
| grrm_utils.F |
|
84.3 % | 51 | 43 | 100.0 % | 1 | 1 | |
| gw_integrals.F |
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96.3 % | 191 | 184 | 100.0 % | 1 | 1 | |
| gw_main.F |
|
100.0 % | 8 | 8 | 100.0 % | 1 | 1 | |
| gx_ac_unittest.F |
|
100.0 % | 19 | 19 | 100.0 % | 1 | 1 | |
| hfx_pw_methods.F |
|
98.9 % | 95 | 94 | 100.0 % | 1 | 1 | |
| input_cp2k_atprop.F |
|
100.0 % | 8 | 8 | 100.0 % | 1 | 1 | |
| input_cp2k_distribution.F |
|
100.0 % | 26 | 26 | 100.0 % | 1 | 1 | |
| input_cp2k_exstate.F |
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100.0 % | 26 | 26 | 100.0 % | 1 | 1 | |
| input_cp2k_harris.F |
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100.0 % | 23 | 23 | 100.0 % | 1 | 1 | |
| input_cp2k_projection_rtp.F |
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100.0 % | 38 | 38 | 100.0 % | 1 | 1 | |
| input_cp2k_read.F |
|
100.0 % | 13 | 13 | 100.0 % | 1 | 1 | |
| input_cp2k_restarts_util.F |
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97.7 % | 44 | 43 | 100.0 % | 1 | 1 | |
| input_cp2k_rsgrid.F |
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100.0 % | 23 | 23 | 100.0 % | 1 | 1 | |
| input_cp2k_smeagol.F |
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100.0 % | 129 | 129 | 100.0 % | 1 | 1 | |
| input_cp2k_voronoi.F |
|
100.0 % | 50 | 50 | 100.0 % | 1 | 1 | |
| input_optimize_input.F |
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100.0 % | 97 | 97 | 100.0 % | 1 | 1 | |
| input_restart_rng.F |
|
97.1 % | 35 | 34 | 100.0 % | 1 | 1 | |
| kg_tnadd_mat.F |
|
90.0 % | 70 | 63 | 100.0 % | 1 | 1 | |
| localization_tb.F |
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91.1 % | 79 | 72 | 100.0 % | 1 | 1 | |
| mao_basis.F |
|
84.5 % | 110 | 93 | 100.0 % | 1 | 1 | |
| mao_optimizer.F |
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95.8 % | 95 | 91 | 100.0 % | 1 | 1 | |
| mixed_main.F |
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96.6 % | 59 | 57 | 100.0 % | 1 | 1 | |
| molecular_dipoles.F |
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100.0 % | 105 | 105 | 100.0 % | 1 | 1 | |
| molecular_moments.F |
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100.0 % | 120 | 120 | 100.0 % | 1 | 1 | |
| molecular_states.F |
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98.3 % | 121 | 119 | 100.0 % | 1 | 1 | |
| moments_utils.F |
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77.5 % | 89 | 69 | 100.0 % | 1 | 1 | |
| pair_potential_coulomb.F |
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100.0 % | 19 | 19 | 100.0 % | 1 | 1 | |
| pao_param_fock.F |
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97.3 % | 74 | 72 | 100.0 % | 1 | 1 | |
| post_scf_bandstructure_methods.F |
|
100.0 % | 10 | 10 | 100.0 % | 1 | 1 | |
| qmmm_create.F |
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98.1 % | 159 | 156 | 100.0 % | 1 | 1 | |
| qmmm_force.F |
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72.1 % | 86 | 62 | 100.0 % | 1 | 1 | |
| qmmm_gaussian_init.F |
|
98.6 % | 71 | 70 | 100.0 % | 1 | 1 | |
| qmmm_tb_coulomb.F |
|
91.8 % | 97 | 89 | 100.0 % | 1 | 1 | |
| qmmmx_create.F |
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100.0 % | 17 | 17 | 100.0 % | 1 | 1 | |
| qs_dftb3_methods.F |
|
100.0 % | 184 | 184 | 100.0 % | 1 | 1 | |
| qs_eht_guess.F |
|
95.0 % | 101 | 96 | 100.0 % | 1 | 1 | |
| qs_elec_field.F |
|
99.1 % | 113 | 112 | 100.0 % | 1 | 1 | |
| qs_elf_methods.F |
|
95.8 % | 48 | 46 | 100.0 % | 1 | 1 | |
| qs_energy_window.F |
|
99.2 % | 118 | 117 | 100.0 % | 1 | 1 | |
| qs_epr_hyp.F |
|
100.0 % | 132 | 132 | 100.0 % | 1 | 1 | |
| qs_external_density.F |
|
20.9 % | 67 | 14 | 100.0 % | 1 | 1 | |
| qs_fb_input.F |
|
100.0 % | 17 | 17 | 100.0 % | 1 | 1 | |
| qs_fermi_contact.F |
|
99.1 % | 107 | 106 | 100.0 % | 1 | 1 | |
| qs_gamma2kp.F |
|
88.1 % | 42 | 37 | 100.0 % | 1 | 1 | |
| qs_gapw_densities.F |
|
92.4 % | 92 | 85 | 100.0 % | 1 | 1 | |
| qs_gcp_method.F |
|
90.2 % | 153 | 138 | 100.0 % | 1 | 1 | |
| qs_linres_epr_nablavks.F |
|
88.0 % | 308 | 271 | 100.0 % | 1 | 1 | |
| qs_linres_nmr_epr_common_utils.F |
|
100.0 % | 15 | 15 | 100.0 % | 1 | 1 | |
| qs_loc_dipole.F |
|
83.3 % | 78 | 65 | 100.0 % | 1 | 1 | |
| qs_loc_molecules.F |
|
100.0 % | 84 | 84 | 100.0 % | 1 | 1 | |
| qs_loc_states.F |
|
92.9 % | 70 | 65 | 100.0 % | 1 | 1 | |
| qs_matrix_w.F |
|
100.0 % | 40 | 40 | 100.0 % | 1 | 1 | |
| qs_mom_types.F |
|
100.0 % | 29 | 29 | 100.0 % | 1 | 1 | |
| qs_nonscf_utils.F |
|
89.4 % | 66 | 59 | 100.0 % | 1 | 1 | |
| qs_ot_eigensolver.F |
|
97.2 % | 109 | 106 | 100.0 % | 1 | 1 | |
| qs_scf_post_scf.F |
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92.9 % | 28 | 26 | 100.0 % | 1 | 1 | |
| qs_scf_wfn_mix.F |
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90.6 % | 106 | 96 | 100.0 % | 1 | 1 | |
| qs_spin_orbit.F |
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| rmsd.F |
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| scine_utils.F |
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| se_core_core.F |
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| se_fock_matrix.F |
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| se_fock_matrix_exchange.F |
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98.1 % | 105 | 103 | 100.0 % | 1 | 1 | |
| surface_dipole.F |
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| topology_cp2k.F |
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85.0 % | 107 | 91 | 100.0 % | 1 | 1 | |
| topology_multiple_unit_cell.F |
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90.8 % | 65 | 59 | 100.0 % | 1 | 1 | |
| topology_xtl.F |
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| topology_xyz.F |
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| uff_vdw_radii_table.F |
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| wannier_states.F |
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| xc_adiabatic_methods.F |
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| xc_adiabatic_utils.F |
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89.4 % | 47 | 42 | 100.0 % | 1 | 1 | |
| xc_write_output.F |
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100.0 % | 22 | 22 | 100.0 % | 1 | 1 | |
| xtb_hab_force.F |
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100.0 % | 252 | 252 | 100.0 % | 1 | 1 | |
| admm_utils.F |
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56.9 % | 51 | 29 | 100.0 % | 2 | 2 | |
| almo_scf_env_methods.F |
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93.6 % | 204 | 191 | 100.0 % | 2 | 2 | |
| atom.F |
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| atom_admm_methods.F |
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| atoms_input.F |
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| basis_set_output.F |
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| core_ppl.F |
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| cp2k_debug.F |
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| cp_external_control.F |
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| csvr_system_utils.F |
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100.0 % | 18 | 18 | 100.0 % | 2 | 2 | |
| dm_ls_scf_create.F |
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| ec_methods.F |
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| ewald_pw_methods.F |
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| fist_efield_methods.F |
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| fist_environment.F |
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| force_fields.F |
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| fp_methods.F |
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| hfx_helpers.F |
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| input_cp2k_eip.F |
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100.0 % | 34 | 34 | 100.0 % | 2 | 2 | |
| input_cp2k_embed.F |
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| min_basis_set.F |
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| mixed_environment.F |
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| mixed_environment_utils.F |
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| mp2_laplace.F |
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| negf_vectors.F |
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| qmmm_elpot.F |
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| qmmm_se_forces.F |
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| qmmm_topology_util.F |
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| qmmmx_update.F |
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| qs_chargemol.F |
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| qs_dftb_dispersion.F |
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| qs_gcp_utils.F |
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| qs_ks_reference.F |
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| qs_linres_epr_utils.F |
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| qs_tddfpt2_densities.F |
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| qs_tddfpt2_fhxc.F |
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| qs_tddfpt2_fhxc_forces.F |
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| qs_tddfpt2_lri_utils.F |
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| qs_vxc.F |
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| topology_cif.F |
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| cp_subsys_methods.F |
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| dm_ls_chebyshev.F |
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| efield_utils.F |
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| ewald_methods_tb.F |
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| ewald_spline_util.F |
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| molden_utils.F |
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| mp2.F |
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| nnp_environment.F |
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| nnp_model.F |
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| optbas_opt_utils.F |
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| pao_input.F |
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| pao_linpot_rotinv.F |
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| pme.F |
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| preconditioner.F |
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| qmmm_gaussian_input.F |
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| qmmm_per_elpot.F |
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90.2 % | 164 | 148 | 100.0 % | 3 | 3 | |
| qs_apt_fdiff_methods.F |
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| qs_charge_mixing.F |
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| qs_environment_methods.F |
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| qs_force.F |
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| qs_ks_apply_restraints.F |
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| ace_c_api.cpp |
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100.0 % | 125 | 125 | 100.0 % | 4 | 4 | |
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| force_fields_util.F |
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| hfx_pair_list_methods.F |
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96.7 % | 337 | 326 | 100.0 % | 5 | 5 | |
| input_cp2k_as.F |
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100.0 % | 148 | 148 | 100.0 % | 5 | 5 | |
| input_cp2k_negf.F |
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99.3 % | 149 | 148 | 100.0 % | 5 | 5 | |
| input_cp2k_pwdft.F |
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90.1 % | 121 | 109 | 100.0 % | 5 | 5 | |
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99.6 % | 271 | 270 | 100.0 % | 5 | 5 | |
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97.3 % | 300 | 292 | 100.0 % | 5 | 5 | |
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95.7 % | 466 | 446 | 100.0 % | 5 | 5 | |
| qs_dispersion_d3.F |
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99.2 % | 639 | 634 | 100.0 % | 5 | 5 | |
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94.8 % | 651 | 617 | 100.0 % | 5 | 5 | |
| qs_fb_atomic_matrix_methods.F |
|
98.0 % | 251 | 246 | 100.0 % | 5 | 5 | |
| qs_linres_atom_current.F |
|
95.7 % | 508 | 486 | 100.0 % | 5 | 5 | |
| qs_linres_epr_ownutils.F |
|
100.0 % | 328 | 328 | 100.0 % | 5 | 5 | |
| qs_linres_issc_utils.F |
|
83.9 % | 397 | 333 | 100.0 % | 5 | 5 | |
| qs_linres_polar_utils.F |
|
99.5 % | 208 | 207 | 100.0 % | 5 | 5 | |
| qs_scf_csr_write.F |
|
96.8 % | 216 | 209 | 100.0 % | 5 | 5 | |
| qs_scf_post_se.F |
|
99.7 % | 303 | 302 | 100.0 % | 5 | 5 | |
| qs_tddfpt2_stda_utils.F |
|
94.1 % | 307 | 289 | 100.0 % | 5 | 5 | |
| qs_vcd.F |
|
99.2 % | 383 | 380 | 100.0 % | 5 | 5 | |
| qs_vcd_utils.F |
|
88.6 % | 446 | 395 | 100.0 % | 5 | 5 | |
| replica_methods.F |
|
95.9 % | 217 | 208 | 100.0 % | 5 | 5 | |
| rt_propagation_velocity_gauge.F |
|
96.4 % | 274 | 264 | 100.0 % | 5 | 5 | |
| semi_empirical_int_arrays.F |
|
100.0 % | 990 | 990 | 100.0 % | 5 | 5 | |
| atom_kind_orbitals.F |
|
92.0 % | 676 | 622 | 100.0 % | 6 | 6 | |
| bse_full_diag.F |
|
93.7 % | 253 | 237 | 100.0 % | 6 | 6 | |
| constraint_fxd.F |
|
85.9 % | 241 | 207 | 100.0 % | 6 | 6 | |
| cp_ddapc_forces.F |
|
93.4 % | 256 | 239 | 100.0 % | 6 | 6 | |
| ed_analysis.F |
|
96.3 % | 598 | 576 | 100.0 % | 6 | 6 | |
| hartree_local_methods.F |
|
99.2 % | 360 | 357 | 100.0 % | 6 | 6 | |
| hfx_derivatives.F |
|
97.2 % | 287 | 279 | 100.0 % | 6 | 6 | |
| hfx_libint_interface.F |
|
96.7 % | 983 | 951 | 100.0 % | 6 | 6 | |
| hfx_screening_methods.F |
|
99.5 % | 408 | 406 | 100.0 % | 6 | 6 | |
| input_cp2k_almo.F |
|
100.0 % | 227 | 227 | 100.0 % | 6 | 6 | |
| input_cp2k_field.F |
|
100.0 % | 114 | 114 | 100.0 % | 6 | 6 | |
| input_cp2k_resp.F |
|
100.0 % | 156 | 156 | 100.0 % | 6 | 6 | |
| input_cp2k_tb.F |
|
100.0 % | 223 | 223 | 100.0 % | 6 | 6 | |
| input_optimize_basis.F |
|
100.0 % | 129 | 129 | 100.0 % | 6 | 6 | |
| kpoint_io.F |
|
92.8 % | 166 | 154 | 100.0 % | 6 | 6 | |
| optbas_fenv_manipulation.F |
|
98.0 % | 101 | 99 | 100.0 % | 6 | 6 | |
| pw_poisson_read_input.F |
|
99.6 % | 263 | 262 | 100.0 % | 6 | 6 | |
| qs_cdft_scf_utils.F |
|
87.6 % | 186 | 163 | 100.0 % | 6 | 6 | |
| qs_cneo_utils.F |
|
99.0 % | 97 | 96 | 100.0 % | 6 | 6 | |
| qs_core_energies.F |
|
100.0 % | 186 | 186 | 100.0 % | 6 | 6 | |
| qs_dcdr_ao.F |
|
97.7 % | 221 | 216 | 100.0 % | 6 | 6 | |
| qs_dispersion_utils.F |
|
29.1 % | 787 | 229 | 100.0 % | 6 | 6 | |
| qs_linres_kernel.F |
|
97.1 % | 374 | 363 | 100.0 % | 6 | 6 | |
| qs_linres_nmr_shift.F |
|
100.0 % | 446 | 446 | 100.0 % | 6 | 6 | |
| qs_overlap.F |
|
99.1 % | 231 | 229 | 100.0 % | 6 | 6 | |
| qs_rho_atom_methods.F |
|
98.2 % | 393 | 386 | 100.0 % | 6 | 6 | |
| qs_tddfpt2_methods.F |
|
91.8 % | 680 | 624 | 100.0 % | 6 | 6 | |
| semi_empirical_utils.F |
|
96.9 % | 160 | 155 | 100.0 % | 6 | 6 | |
| topology.F |
|
96.6 % | 203 | 196 | 100.0 % | 6 | 6 | |
| virial_methods.F |
|
100.0 % | 97 | 97 | 100.0 % | 6 | 6 | |
| force_env_utils.F |
|
86.3 % | 249 | 215 | 100.0 % | 7 | 7 | |
| generic_os_integrals.F |
|
99.1 % | 445 | 441 | 100.0 % | 7 | 7 | |
| hfx_exx.F |
|
94.0 % | 301 | 283 | 100.0 % | 7 | 7 | |
| input_cp2k_hfx.F |
|
100.0 % | 254 | 254 | 100.0 % | 7 | 7 | |
| lri_environment_init.F |
|
77.2 % | 302 | 233 | 100.0 % | 7 | 7 | |
| matrix_exp.F |
|
96.6 % | 416 | 402 | 100.0 % | 7 | 7 | |
| mp2_gpw.F |
|
96.4 % | 478 | 461 | 100.0 % | 7 | 7 | |
| pair_potential.F |
|
97.7 % | 604 | 590 | 100.0 % | 7 | 7 | |
| pao_optimizer.F |
|
96.1 % | 128 | 123 | 100.0 % | 7 | 7 | |
| pao_param_exp.F |
|
98.6 % | 70 | 69 | 100.0 % | 7 | 7 | |
| particle_methods.F |
|
89.0 % | 410 | 365 | 100.0 % | 7 | 7 | |
| qmmm_tb_methods.F |
|
88.6 % | 632 | 560 | 100.0 % | 7 | 7 | |
| qmmmx_util.F |
|
88.9 % | 341 | 303 | 100.0 % | 7 | 7 | |
| qs_cdft_methods.F |
|
91.5 % | 846 | 774 | 100.0 % | 7 | 7 | |
| qs_cneo_methods.F |
|
95.6 % | 637 | 609 | 100.0 % | 7 | 7 | |
| qs_external_potential.F |
|
92.4 % | 224 | 207 | 100.0 % | 7 | 7 | |
| qs_integrate_potential_single.F |
|
83.4 % | 572 | 477 | 100.0 % | 7 | 7 | |
| qs_operators_ao.F |
|
99.0 % | 682 | 675 | 100.0 % | 7 | 7 | |
| qs_sccs.F |
|
85.4 % | 391 | 334 | 100.0 % | 7 | 7 | |
| qs_tddfpt2_eigensolver.F |
|
95.6 % | 321 | 307 | 100.0 % | 7 | 7 | |
| qs_tddfpt2_smearing_methods.F |
|
97.1 % | 205 | 199 | 100.0 % | 7 | 7 | |
| qs_tddfpt2_utils.F |
|
74.4 % | 523 | 389 | 100.0 % | 7 | 7 | |
| response_solver.F |
|
88.4 % | 1341 | 1186 | 100.0 % | 7 | 7 | |
| rtp_admm_methods.F |
|
91.8 % | 146 | 134 | 100.0 % | 7 | 7 | |
| spme.F |
|
99.5 % | 441 | 439 | 100.0 % | 7 | 7 | |
| hirshfeld_methods.F |
|
97.3 % | 257 | 250 | 100.0 % | 8 | 8 | |
| input_cp2k_opt.F |
|
100.0 % | 176 | 176 | 100.0 % | 8 | 8 | |
| input_cp2k_se.F |
|
100.0 % | 155 | 155 | 100.0 % | 8 | 8 | |
| input_cp2k_xc.F |
|
100.0 % | 615 | 615 | 100.0 % | 8 | 8 | |
| metadynamics.F |
|
96.4 % | 471 | 454 | 100.0 % | 8 | 8 | |
| metadynamics_utils.F |
|
93.3 % | 464 | 433 | 100.0 % | 8 | 8 | |
| mol_force.F |
|
97.7 % | 263 | 257 | 100.0 % | 8 | 8 | |
| mp2_cphf.F |
|
98.2 % | 833 | 818 | 100.0 % | 8 | 8 | |
| mp2_ri_libint.F |
|
97.9 % | 570 | 558 | 100.0 % | 8 | 8 | |
| pao_param_gth.F |
|
97.6 % | 207 | 202 | 100.0 % | 8 | 8 | |
| preconditioner_makes.F |
|
91.1 % | 305 | 278 | 100.0 % | 8 | 8 | |
| qs_dcdr_utils.F |
|
90.2 % | 478 | 431 | 100.0 % | 8 | 8 | |
| qs_density_matrices.F |
|
96.8 % | 155 | 150 | 100.0 % | 8 | 8 | |
| qs_fb_env_methods.F |
|
96.3 % | 350 | 337 | 100.0 % | 8 | 8 | |
| qs_linres_module.F |
|
93.2 % | 263 | 245 | 100.0 % | 8 | 8 | |
| qs_scf.F |
|
90.9 % | 746 | 678 | 100.0 % | 8 | 8 | |
| semi_empirical_integrals.F |
|
86.3 % | 183 | 158 | 100.0 % | 8 | 8 | |
| shg_integrals_test.F |
|
97.5 % | 394 | 384 | 100.0 % | 8 | 8 | |
| sirius_interface.F |
|
86.6 % | 410 | 355 | 100.0 % | 8 | 8 | |
| constraint_util.F |
|
99.2 % | 266 | 264 | 100.0 % | 9 | 9 | |
| distribution_methods.F |
|
92.3 % | 599 | 553 | 100.0 % | 9 | 9 | |
| ec_orth_solver.F |
|
93.8 % | 514 | 482 | 100.0 % | 9 | 9 | |
| hfx_compression_methods.F |
|
100.0 % | 136 | 136 | 100.0 % | 9 | 9 | |
| input_cp2k_check.F |
|
93.9 % | 591 | 555 | 100.0 % | 9 | 9 | |
| input_cp2k_free_energy.F |
|
100.0 % | 333 | 333 | 100.0 % | 9 | 9 | |
| qs_harris_utils.F |
|
96.6 % | 296 | 286 | 100.0 % | 9 | 9 | |
| qs_interactions.F |
|
94.5 % | 382 | 361 | 100.0 % | 9 | 9 | |
| qs_linres_methods.F |
|
96.3 % | 407 | 392 | 100.0 % | 9 | 9 | |
| qs_mo_io.F |
|
90.1 % | 607 | 547 | 100.0 % | 9 | 9 | |
| qs_rho_methods.F |
|
71.3 % | 675 | 481 | 100.0 % | 9 | 9 | |
| qs_scf_post_tb.F |
|
91.9 % | 769 | 707 | 100.0 % | 9 | 9 | |
| qs_tddfpt2_forces.F |
|
93.8 % | 646 | 606 | 100.0 % | 9 | 9 | |
| qs_tddfpt2_operators.F |
|
95.2 % | 273 | 260 | 100.0 % | 9 | 9 | |
| xas_methods.F |
|
90.9 % | 779 | 708 | 100.0 % | 9 | 9 | |
| admm_dm_methods.F |
|
100.0 % | 208 | 208 | 100.0 % | 10 | 10 | |
| constraint.F |
|
90.9 % | 320 | 291 | 100.0 % | 10 | 10 | |
| cp_ddapc_methods.F |
|
92.8 % | 444 | 412 | 100.0 % | 10 | 10 | |
| input_cp2k_constraints.F |
|
100.0 % | 238 | 238 | 100.0 % | 10 | 10 | |
| input_cp2k_print_dft.F |
|
100.0 % | 984 | 984 | 100.0 % | 10 | 10 | |
| optimize_basis.F |
|
93.9 % | 247 | 232 | 100.0 % | 10 | 10 | |
| pao_param_linpot.F |
|
98.9 % | 189 | 187 | 100.0 % | 10 | 10 | |
| qmmm_util.F |
|
84.0 % | 256 | 215 | 100.0 % | 10 | 10 | |
| qs_scf_diagonalization.F |
|
87.5 % | 656 | 574 | 100.0 % | 10 | 10 | |
| qs_scf_output.F |
|
92.7 % | 508 | 471 | 100.0 % | 10 | 10 | |
| restraint.F |
|
91.8 % | 220 | 202 | 100.0 % | 10 | 10 | |
| topology_constraint_util.F |
|
87.1 % | 704 | 613 | 100.0 % | 10 | 10 | |
| xas_tdp_integrals.F |
|
97.6 % | 535 | 522 | 100.0 % | 10 | 10 | |
| xtb_parameters.F |
|
88.1 % | 278 | 245 | 100.0 % | 10 | 10 | |
| almo_scf_qs.F |
|
81.3 % | 535 | 435 | 100.0 % | 11 | 11 | |
| atom_operators.F |
|
90.3 % | 678 | 612 | 100.0 % | 11 | 11 | |
| bsse.F |
|
98.7 % | 238 | 235 | 100.0 % | 11 | 11 | |
| cell_methods.F |
|
91.4 % | 338 | 309 | 100.0 % | 11 | 11 | |
| dm_ls_scf_methods.F |
|
93.0 % | 540 | 502 | 100.0 % | 11 | 11 | |
| hfx_admm_utils.F |
|
85.5 % | 1058 | 905 | 100.0 % | 11 | 11 | |
| library_tests.F |
|
88.8 % | 703 | 624 | 100.0 % | 11 | 11 | |
| mp2_eri_gpw.F |
|
97.5 % | 326 | 318 | 100.0 % | 11 | 11 | |
| mp2_optimize_ri_basis.F |
|
95.5 % | 839 | 801 | 100.0 % | 11 | 11 | |
| qs_scf_loop_utils.F |
|
87.5 % | 208 | 182 | 100.0 % | 11 | 11 | |
| xas_tdp_correction.F |
|
99.1 % | 661 | 655 | 100.0 % | 11 | 11 | |
| dm_ls_scf.F |
|
92.6 % | 476 | 441 | 100.0 % | 12 | 12 | |
| input_cp2k_scf.F |
|
100.0 % | 645 | 645 | 100.0 % | 12 | 12 | |
| lri_optimize_ri_basis.F |
|
99.3 % | 299 | 297 | 100.0 % | 12 | 12 | |
| manybody_siepmann.F |
|
95.6 % | 340 | 325 | 100.0 % | 12 | 12 | |
| mixed_cdft_utils.F |
|
89.6 % | 1039 | 931 | 100.0 % | 12 | 12 | |
| qs_loc_utils.F |
|
90.4 % | 778 | 703 | 100.0 % | 12 | 12 | |
| qs_scf_initialization.F |
|
91.6 % | 513 | 470 | 100.0 % | 12 | 12 | |
| rpa_im_time.F |
|
98.7 % | 598 | 590 | 100.0 % | 12 | 12 | |
| rpa_im_time_force_methods.F |
|
97.4 % | 1931 | 1880 | 100.0 % | 12 | 12 | |
| dm_ls_scf_curvy.F |
|
96.3 % | 349 | 336 | 100.0 % | 13 | 13 | |
| input_cp2k_qmmm.F |
|
100.0 % | 472 | 472 | 100.0 % | 13 | 13 | |
| semi_empirical_int_ana.F |
|
95.2 % | 724 | 689 | 100.0 % | 13 | 13 | |
| environment.F |
|
87.9 % | 563 | 495 | 100.0 % | 14 | 14 | |
| iao_analysis.F |
|
98.2 % | 875 | 859 | 100.0 % | 14 | 14 | |
| mp2_ri_gpw.F |
|
97.7 % | 1078 | 1053 | 100.0 % | 14 | 14 | |
| qs_diis.F |
|
93.0 % | 426 | 396 | 100.0 % | 14 | 14 | |
| rpa_util.F |
|
99.1 % | 341 | 338 | 100.0 % | 14 | 14 | |
| cp_control_utils.F |
|
88.0 % | 1594 | 1402 | 100.0 % | 15 | 15 | |
| input_cp2k_atom.F |
|
100.0 % | 450 | 450 | 100.0 % | 15 | 15 | |
| input_cp2k_poisson.F |
|
100.0 % | 435 | 435 | 100.0 % | 15 | 15 | |
| nnp_acsf.F |
|
94.7 % | 660 | 625 | 100.0 % | 15 | 15 | |
| qs_ot_minimizer.F |
|
86.0 % | 800 | 688 | 100.0 % | 15 | 15 | |
| semi_empirical_int_utils.F |
|
98.3 % | 1211 | 1190 | 100.0 % | 15 | 15 | |
| topology_generate_util.F |
|
94.1 % | 1067 | 1004 | 100.0 % | 15 | 15 | |
| input_cp2k_thermostats.F |
|
97.7 % | 257 | 251 | 100.0 % | 16 | 16 | |
| mixed_cdft_methods.F |
|
82.1 % | 2178 | 1788 | 100.0 % | 16 | 16 | |
| mp2_ri_2c.F |
|
95.2 % | 640 | 609 | 100.0 % | 16 | 16 | |
| qmmm_init.F |
|
95.2 % | 623 | 593 | 100.0 % | 16 | 16 | |
| topology_amber.F |
|
96.5 % | 893 | 862 | 100.0 % | 16 | 16 | |
| semi_empirical_par_utils.F |
|
97.9 % | 434 | 425 | 100.0 % | 17 | 17 | |
| qs_dftb_utils.F |
|
95.6 % | 363 | 347 | 100.0 % | 18 | 18 | |
| pao_methods.F |
|
98.0 % | 348 | 341 | 100.0 % | 19 | 19 | |
| input_cp2k_properties_dft.F |
|
99.9 % | 948 | 947 | 100.0 % | 21 | 21 | |
| gw_small_cell_full_kp.F |
|
99.6 % | 480 | 478 | 100.0 % | 22 | 22 | |
| qs_ot.F |
|
94.3 % | 616 | 581 | 100.0 % | 23 | 23 | |
| qs_scf_post_gpw.F |
|
87.9 % | 1541 | 1354 | 100.0 % | 23 | 23 | |
| force_fields_all.F |
|
93.3 % | 1673 | 1561 | 100.0 % | 25 | 25 | |
| input_cp2k_mp2.F |
|
100.0 % | 781 | 781 | 100.0 % | 25 | 25 | |
| input_cp2k_subsys.F |
|
100.0 % | 855 | 855 | 100.0 % | 28 | 28 | |
| admm_methods.F |
|
96.1 % | 1687 | 1622 | 100.0 % | 31 | 31 | |
| input_cp2k_colvar.F |
|
100.0 % | 822 | 822 | 100.0 % | 32 | 32 | |
| input_cp2k_mm.F |
|
100.0 % | 1078 | 1078 | 100.0 % | 40 | 40 | |
| rpa_gw.F |
|
93.7 % | 2463 | 2308 | 100.0 % | 50 | 50 | |
|
| Generated by: LCOV version 2.0-1 |
