| Current view: | top level - src | Hit | Total | Coverage | ||
| Test: | CP2K Regtests (git:ccc2433) | Lines: | 223392 | 263589 | 84.8 % | |
| Date: | 2024-04-25 07:09:54 | Functions: | 5048 | 6295 | 80.2 % | |
|
| LCOV - code coverage report | ||||||||||||||||||||||
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|
Filename  |
Line Coverage |
Functions |
||||
| et_coupling.F |
|
0.0 % | 0 / 102 | 0.0 % | 0 / 1 | |
| maxwell_solver_interface.F |
|
0.0 % | 0 / 3 | 0.0 % | 0 / 1 | |
| qs_commutators.F |
|
0.0 % | 0 / 21 | 0.0 % | 0 / 1 | |
| ipi_driver.F |
|
0.0 % | 0 / 108 | 0.0 % | 0 / 1 | |
| commutator_rkinetic.F |
|
0.0 % | 0 / 63 | 0.0 % | 0 / 2 | |
| qs_active_space_utils.F |
|
0.0 % | 0 / 63 | 0.0 % | 0 / 2 | |
| minbas_methods.F |
|
0.0 % | 0 / 168 | 0.0 % | 0 / 2 | |
| qs_o3c_methods.F |
|
0.0 % | 0 / 53 | 0.0 % | 0 / 3 | |
| tip_scan_methods.F |
|
0.0 % | 0 / 109 | 0.0 % | 0 / 3 | |
| semi_empirical_int3_utils.F |
|
0.0 % | 0 / 55 | 0.0 % | 0 / 4 | |
| tip_scan_types.F |
|
0.0 % | 0 / 85 | 0.0 % | 0 / 4 | |
| semi_empirical_expns3_types.F |
|
0.0 % | 0 / 13 | 0.0 % | 0 / 4 | |
| qs_basis_gradient.F |
|
0.0 % | 0 / 125 | 0.0 % | 0 / 4 | |
| ct_types.F |
|
0.0 % | 0 / 126 | 0.0 % | 0 / 5 | |
| qs_mfp.F |
|
0.0 % | 0 / 422 | 0.0 % | 0 / 5 | |
| optimize_dmfet_potential.F |
|
0.0 % | 0 / 94 | 0.0 % | 0 / 6 | |
| transport_env_types.F |
|
0.0 % | 0 / 50 | 0.0 % | 0 / 6 | |
| statistical_methods.F |
|
0.0 % | 0 / 186 | 0.0 % | 0 / 7 | |
| ri_environment_methods.F |
|
0.0 % | 0 / 253 | 0.0 % | 0 / 7 | |
| sockets_interface.F |
|
0.0 % | 0 / 51 | 0.0 % | 0 / 8 | |
| ct_methods.F |
|
0.0 % | 0 / 554 | 0.0 % | 0 / 8 | |
| wannier90.F |
|
0.0 % | 0 / 477 | 0.0 % | 0 / 9 | |
| sockets.c |
|
0.0 % | 0 / 105 | 0.0 % | 0 / 9 | |
| bse_iterative.F |
|
0.0 % | 0 / 553 | 0.0 % | 0 / 17 | |
| qcschema.F |
|
0.0 % | 0 / 304 | 0.0 % | 0 / 19 | |
| hdf5_wrapper.F |
|
0.0 % | 0 / 251 | 0.0 % | 0 / 19 | |
| mp2_types.F |
|
96.3 % | 26 / 27 | 5.7 % | 2 / 35 | |
| dm_ls_scf_types.F |
|
96.8 % | 30 / 31 | 10.0 % | 1 / 10 | |
| optimize_basis_types.F |
|
98.1 % | 53 / 54 | 11.8 % | 2 / 17 | |
| beta_gamma_psi.F |
|
3.5 % | 31 / 885 | 12.0 % | 3 / 25 | |
| integration_grid_types.F |
|
47.4 % | 18 / 38 | 12.5 % | 2 / 16 | |
| pao_types.F |
|
93.8 % | 15 / 16 | 16.7 % | 1 / 6 | |
| nnp_environment_types.F |
|
68.2 % | 101 / 148 | 17.6 % | 3 / 17 | |
| kg_environment_types.F |
|
91.4 % | 32 / 35 | 20.0 % | 1 / 5 | |
| se_core_matrix.F |
|
35.4 % | 160 / 452 | 20.0 % | 1 / 5 | |
| qs_dispersion_types.F |
|
96.7 % | 29 / 30 | 20.0 % | 1 / 5 | |
| transport.F |
|
7.4 % | 21 / 282 | 20.0 % | 2 / 10 | |
| almo_scf_types.F |
|
95.8 % | 69 / 72 | 22.2 % | 2 / 9 | |
| qs_fb_buffer_types.F |
|
33.3 % | 80 / 240 | 23.1 % | 6 / 26 | |
| minbas_wfn_analysis.F |
|
5.3 % | 14 / 264 | 25.0 % | 1 / 4 | |
| rpa_gw_sigma_x.F |
|
46.2 % | 188 / 407 | 25.0 % | 1 / 4 | |
| eip_silicon.F |
|
40.5 % | 598 / 1475 | 26.7 % | 4 / 15 | |
| qs_kernel_types.F |
|
94.1 % | 16 / 17 | 33.3 % | 1 / 3 | |
| rpa_im_time_force_types.F |
|
95.8 % | 46 / 48 | 33.3 % | 1 / 3 | |
| atomic_charges.F |
|
52.0 % | 39 / 75 | 33.3 % | 1 / 3 | |
| qs_wannier90.F |
|
2.3 % | 7 / 306 | 33.3 % | 1 / 3 | |
| qs_gcp_types.F |
|
66.7 % | 8 / 12 | 33.3 % | 1 / 3 | |
| outer_scf_control_types.F |
|
94.7 % | 18 / 19 | 33.3 % | 1 / 3 | |
| mao_wfn_analysis.F |
|
98.4 % | 502 / 510 | 33.3 % | 1 / 3 | |
| admm_dm_types.F |
|
96.2 % | 25 / 26 | 33.3 % | 2 / 6 | |
| qs_pdos.F |
|
65.8 % | 308 / 468 | 33.3 % | 2 / 6 | |
| free_energy_types.F |
|
87.5 % | 49 / 56 | 33.3 % | 2 / 6 | |
| qs_diis_types.F |
|
97.7 % | 42 / 43 | 33.3 % | 3 / 9 | |
| lri_integrals.F |
|
67.5 % | 170 / 252 | 33.3 % | 4 / 12 | |
| mixed_cdft_types.F |
|
75.7 % | 156 / 206 | 36.8 % | 7 / 19 | |
| metadynamics_types.F |
|
98.9 % | 88 / 89 | 40.0 % | 4 / 10 | |
| qs_cdft_types.F |
|
88.4 % | 176 / 199 | 40.0 % | 6 / 15 | |
| lri_environment_types.F |
|
94.6 % | 507 / 536 | 41.5 % | 17 / 41 | |
| hfx_types.F |
|
97.0 % | 1171 / 1207 | 41.5 % | 22 / 53 | |
| fist_nonbond_env_types.F |
|
96.1 % | 197 / 205 | 41.7 % | 5 / 12 | |
| extended_system_types.F |
|
98.0 % | 49 / 50 | 44.4 % | 4 / 9 | |
| qs_tddfpt2_soc_types.F |
|
98.4 % | 63 / 64 | 44.4 % | 4 / 9 | |
| embed_types.F |
|
78.1 % | 57 / 73 | 44.4 % | 4 / 9 | |
| qs_o3c_types.F |
|
77.8 % | 175 / 225 | 44.4 % | 8 / 18 | |
| qmmm_types_low.F |
|
98.8 % | 257 / 260 | 45.2 % | 14 / 31 | |
| qs_loc_methods.F |
|
36.6 % | 193 / 527 | 45.5 % | 5 / 11 | |
| cp_control_types.F |
|
97.1 % | 200 / 206 | 49.1 % | 27 / 55 | |
| ec_env_types.F |
|
98.1 % | 52 / 53 | 50.0 % | 1 / 2 | |
| qs_p_env_types.F |
|
97.2 % | 35 / 36 | 50.0 % | 1 / 2 | |
| semi_empirical_expns3_methods.F |
|
2.9 % | 3 / 102 | 50.0 % | 1 / 2 | |
| atom_set_basis.F |
|
81.2 % | 95 / 117 | 50.0 % | 1 / 2 | |
| qs_atomic_block.F |
|
98.5 % | 67 / 68 | 50.0 % | 1 / 2 | |
| exclusion_types.F |
|
92.9 % | 13 / 14 | 50.0 % | 1 / 2 | |
| qs_ks_qmmm_types.F |
|
91.7 % | 11 / 12 | 50.0 % | 1 / 2 | |
| lri_ks_methods.F |
|
36.2 % | 25 / 69 | 50.0 % | 1 / 2 | |
| qs_kpp1_env_types.F |
|
95.0 % | 19 / 20 | 50.0 % | 1 / 2 | |
| s_square_methods.F |
|
53.7 % | 36 / 67 | 50.0 % | 1 / 2 | |
| fist_efield_types.F |
|
92.9 % | 13 / 14 | 50.0 % | 1 / 2 | |
| rpa_communication.F |
|
75.0 % | 174 / 232 | 50.0 % | 2 / 4 | |
| commutator_rpnl.F |
|
50.3 % | 100 / 199 | 50.0 % | 2 / 4 | |
| negf_subgroup_types.F |
|
71.0 % | 22 / 31 | 50.0 % | 2 / 4 | |
| qs_rho_atom_types.F |
|
97.1 % | 99 / 102 | 50.0 % | 3 / 6 | |
| debug_os_integrals.F |
|
43.3 % | 117 / 270 | 50.0 % | 3 / 6 | |
| optimize_input.F |
|
97.7 % | 303 / 310 | 50.0 % | 4 / 8 | |
| qs_wf_history_types.F |
|
94.9 % | 37 / 39 | 50.0 % | 4 / 8 | |
| qs_tddfpt2_types.F |
|
97.6 % | 401 / 411 | 50.0 % | 4 / 8 | |
| negf_control_types.F |
|
77.4 % | 178 / 230 | 50.0 % | 4 / 8 | |
| topology_types.F |
|
99.5 % | 380 / 382 | 50.0 % | 5 / 10 | |
| torch_api.F |
|
98.5 % | 67 / 68 | 51.7 % | 15 / 29 | |
| atom_types.F |
|
62.7 % | 1074 / 1713 | 52.4 % | 22 / 42 | |
| splines_types.F |
|
62.3 % | 81 / 130 | 52.9 % | 9 / 17 | |
| ewalds_multipole.F |
|
52.1 % | 501 / 961 | 53.3 % | 8 / 15 | |
| qs_fb_env_types.F |
|
76.4 % | 84 / 110 | 54.5 % | 6 / 11 | |
| qmmm_gpw_forces.F |
|
58.7 % | 271 / 462 | 55.6 % | 5 / 9 | |
| admm_types.F |
|
98.2 % | 268 / 273 | 55.6 % | 5 / 9 | |
| semi_empirical_types.F |
|
69.4 % | 238 / 343 | 55.6 % | 10 / 18 | |
| qs_fb_distribution_methods.F |
|
77.2 % | 210 / 272 | 55.6 % | 10 / 18 | |
| mulliken.F |
|
54.8 % | 172 / 314 | 55.6 % | 10 / 18 | |
| qs_linres_types.F |
|
76.2 % | 266 / 349 | 56.2 % | 18 / 32 | |
| dkh_main.F |
|
41.2 % | 336 / 815 | 56.7 % | 17 / 30 | |
| cp_ddapc_util.F |
|
68.2 % | 264 / 387 | 57.1 % | 4 / 7 | |
| lri_optimize_ri_basis_types.F |
|
96.2 % | 75 / 78 | 57.1 % | 4 / 7 | |
| group_dist_types.F |
|
68.8 % | 55 / 80 | 57.1 % | 8 / 14 | |
| submatrix_types.F |
|
89.2 % | 74 / 83 | 57.1 % | 12 / 21 | |
| qs_grid_atom.F |
|
97.8 % | 315 / 322 | 58.3 % | 7 / 12 | |
| qs_density_mixing_types.F |
|
91.4 % | 243 / 266 | 60.0 % | 3 / 5 | |
| qs_dftb_types.F |
|
97.1 % | 33 / 34 | 60.0 % | 3 / 5 | |
| global_types.F |
|
95.7 % | 22 / 23 | 60.0 % | 3 / 5 | |
| gle_system_types.F |
|
81.9 % | 86 / 105 | 60.0 % | 3 / 5 | |
| fist_neighbor_list_types.F |
|
98.6 % | 145 / 147 | 60.0 % | 3 / 5 | |
| mixed_energy_types.F |
|
86.7 % | 13 / 15 | 60.0 % | 3 / 5 | |
| negf_green_cache.F |
|
97.5 % | 39 / 40 | 60.0 % | 3 / 5 | |
| qs_oce_types.F |
|
93.8 % | 15 / 16 | 60.0 % | 3 / 5 | |
| et_coupling_types.F |
|
75.0 % | 15 / 20 | 60.0 % | 3 / 5 | |
| qs_integral_utils.F |
|
56.7 % | 17 / 30 | 60.0 % | 3 / 5 | |
| preconditioner_types.F |
|
91.8 % | 45 / 49 | 60.0 % | 3 / 5 | |
| lri_forces.F |
|
65.9 % | 87 / 132 | 60.0 % | 3 / 5 | |
| negf_integr_simpson.F |
|
91.5 % | 225 / 246 | 60.0 % | 6 / 10 | |
| qs_fb_hash_table_types.F |
|
65.3 % | 77 / 118 | 60.0 % | 9 / 15 | |
| rt_propagation_types.F |
|
99.1 % | 231 / 233 | 61.5 % | 8 / 13 | |
| qs_active_space_methods.F |
|
72.7 % | 1085 / 1492 | 61.5 % | 16 / 26 | |
| auto_basis.F |
|
68.2 % | 238 / 349 | 62.5 % | 5 / 8 | |
| qs_tddfpt2_stda_types.F |
|
97.7 % | 84 / 86 | 62.5 % | 5 / 8 | |
| task_list_types.F |
|
98.9 % | 87 / 88 | 62.5 % | 5 / 8 | |
| qs_force_types.F |
|
78.3 % | 184 / 235 | 63.6 % | 7 / 11 | |
| cryssym.F |
|
73.2 % | 175 / 239 | 63.6 % | 7 / 11 | |
| qs_scf_types.F |
|
90.0 % | 190 / 211 | 63.6 % | 7 / 11 | |
| qs_neighbor_list_types.F |
|
93.1 % | 297 / 319 | 63.6 % | 21 / 33 | |
| hfx_load_balance_methods.F |
|
68.2 % | 713 / 1045 | 64.3 % | 9 / 14 | |
| xas_tdp_types.F |
|
89.2 % | 455 / 510 | 65.2 % | 15 / 23 | |
| qmmm_types.F |
|
85.7 % | 18 / 21 | 66.7 % | 2 / 3 | |
| qs_charges_types.F |
|
85.0 % | 17 / 20 | 66.7 % | 2 / 3 | |
| iao_types.F |
|
93.7 % | 59 / 63 | 66.7 % | 2 / 3 | |
| fist_force.F |
|
84.9 % | 370 / 436 | 66.7 % | 2 / 3 | |
| rpa_gw_ic.F |
|
47.3 % | 69 / 146 | 66.7 % | 2 / 3 | |
| mm_mapping_library.F |
|
96.8 % | 30 / 31 | 66.7 % | 2 / 3 | |
| simpar_types.F |
|
88.9 % | 8 / 9 | 66.7 % | 2 / 3 | |
| qs_tddfpt_types.F |
|
96.2 % | 25 / 26 | 66.7 % | 2 / 3 | |
| qs_electric_field_gradient.F |
|
63.4 % | 166 / 262 | 66.7 % | 2 / 3 | |
| qmmmx_types.F |
|
90.0 % | 9 / 10 | 66.7 % | 2 / 3 | |
| qs_scf_lanczos.F |
|
57.9 % | 253 / 437 | 66.7 % | 2 / 3 | |
| mixed_environment_types.F |
|
81.2 % | 69 / 85 | 66.7 % | 4 / 6 | |
| exstates_types.F |
|
93.4 % | 71 / 76 | 66.7 % | 4 / 6 | |
| mscfg_types.F |
|
99.0 % | 95 / 96 | 66.7 % | 4 / 6 | |
| al_system_types.F |
|
96.9 % | 31 / 32 | 66.7 % | 4 / 6 | |
| xtb_types.F |
|
55.6 % | 70 / 126 | 66.7 % | 4 / 6 | |
| atom_optimization.F |
|
94.7 % | 89 / 94 | 66.7 % | 4 / 6 | |
| constraint_vsite.F |
|
71.1 % | 64 / 90 | 66.7 % | 4 / 6 | |
| hirshfeld_types.F |
|
88.5 % | 54 / 61 | 66.7 % | 4 / 6 | |
| qs_matrix_pools.F |
|
64.0 % | 137 / 214 | 66.7 % | 4 / 6 | |
| farming_types.F |
|
97.3 % | 36 / 37 | 66.7 % | 4 / 6 | |
| csvr_system_types.F |
|
97.7 % | 42 / 43 | 66.7 % | 4 / 6 | |
| sap_kind_types.F |
|
95.5 % | 147 / 154 | 66.7 % | 6 / 9 | |
| qs_rho_types.F |
|
80.4 % | 82 / 102 | 66.7 % | 6 / 9 | |
| post_scf_bandstructure_types.F |
|
99.0 % | 104 / 105 | 66.7 % | 6 / 9 | |
| semi_empirical_mpole_types.F |
|
98.3 % | 57 / 58 | 66.7 % | 6 / 9 | |
| hartree_local_types.F |
|
84.4 % | 38 / 45 | 66.7 % | 6 / 9 | |
| graphcon.F |
|
97.3 % | 214 / 220 | 66.7 % | 8 / 12 | |
| pao_io.F |
|
81.7 % | 241 / 295 | 66.7 % | 8 / 12 | |
| semi_empirical_int_gks.F |
|
54.2 % | 369 / 681 | 66.7 % | 8 / 12 | |
| qs_fb_matrix_data_types.F |
|
73.6 % | 78 / 106 | 66.7 % | 8 / 12 | |
| force_field_types.F |
|
99.3 % | 434 / 437 | 66.7 % | 10 / 15 | |
| linesearch.F |
|
94.6 % | 279 / 295 | 66.7 % | 10 / 15 | |
| negf_env_types.F |
|
92.6 % | 390 / 421 | 66.7 % | 12 / 18 | |
| kpoint_types.F |
|
91.3 % | 242 / 265 | 68.8 % | 11 / 16 | |
| qs_localization_methods.F |
|
81.9 % | 1234 / 1507 | 69.2 % | 18 / 26 | |
| scf_control_types.F |
|
96.5 % | 278 / 288 | 70.0 % | 7 / 10 | |
| qs_active_space_types.F |
|
90.8 % | 108 / 119 | 70.0 % | 7 / 10 | |
| atom_xc.F |
|
65.7 % | 414 / 630 | 70.0 % | 7 / 10 | |
| domain_submatrix_methods.F |
|
83.6 % | 565 / 676 | 70.0 % | 14 / 20 | |
| almo_scf_optimizer.F |
|
54.9 % | 1710 / 3112 | 70.0 % | 21 / 30 | |
| qs_tddfpt2_properties.F |
|
91.1 % | 481 / 528 | 71.4 % | 5 / 7 | |
| negf_matrix_utils.F |
|
83.8 % | 269 / 321 | 71.4 % | 5 / 7 | |
| pwdft_environment_types.F |
|
85.9 % | 55 / 64 | 71.4 % | 5 / 7 | |
| qs_cdft_opt_types.F |
|
89.4 % | 101 / 113 | 71.4 % | 5 / 7 | |
| qs_ot_types.F |
|
92.3 % | 434 / 470 | 71.4 % | 5 / 7 | |
| qs_kpp1_env_methods.F |
|
58.5 % | 169 / 289 | 71.4 % | 5 / 7 | |
| negf_integr_cc.F |
|
98.8 % | 169 / 171 | 71.4 % | 5 / 7 | |
| cp_ddapc_types.F |
|
96.3 % | 158 / 164 | 71.4 % | 5 / 7 | |
| se_fock_matrix_integrals.F |
|
77.7 % | 303 / 390 | 71.4 % | 10 / 14 | |
| qs_fb_atomic_halo_types.F |
|
80.9 % | 191 / 236 | 71.4 % | 20 / 28 | |
| f77_interface.F |
|
79.6 % | 405 / 509 | 72.4 % | 21 / 29 | |
| qs_fb_com_tasks_types.F |
|
93.8 % | 364 / 388 | 72.4 % | 21 / 29 | |
| nnp_force.F |
|
81.7 % | 215 / 263 | 72.7 % | 8 / 11 | |
| qs_fb_trial_fns_types.F |
|
83.1 % | 49 / 59 | 72.7 % | 8 / 11 | |
| qs_tddfpt2_subgroups.F |
|
93.6 % | 247 / 264 | 72.7 % | 8 / 11 | |
| hfx_ri.F |
|
83.7 % | 1535 / 1834 | 72.7 % | 16 / 22 | |
| kg_vertex_coloring_methods.F |
|
82.3 % | 205 / 249 | 73.3 % | 11 / 15 | |
| qs_subsys_types.F |
|
97.4 % | 38 / 39 | 75.0 % | 3 / 4 | |
| rel_control_types.F |
|
95.2 % | 20 / 21 | 75.0 % | 3 / 4 | |
| qs_initial_guess.F |
|
73.5 % | 466 / 634 | 75.0 % | 3 / 4 | |
| cp2k_info.F |
|
72.0 % | 54 / 75 | 75.0 % | 3 / 4 | |
| qs_energy_types.F |
|
95.4 % | 62 / 65 | 75.0 % | 3 / 4 | |
| negf_atom_map.F |
|
94.0 % | 63 / 67 | 75.0 % | 3 / 4 | |
| soc_pseudopotential_methods.F |
|
73.8 % | 93 / 126 | 75.0 % | 3 / 4 | |
| se_fock_matrix_coulomb.F |
|
68.6 % | 487 / 710 | 75.0 % | 3 / 4 | |
| deepmd_wrapper.F |
|
93.3 % | 14 / 15 | 75.0 % | 3 / 4 | |
| cp_dbcsr_diag.F |
|
70.1 % | 47 / 67 | 75.0 % | 3 / 4 | |
| qs_period_efield_types.F |
|
96.6 % | 28 / 29 | 75.0 % | 3 / 4 | |
| gw_communication.F |
|
96.2 % | 282 / 293 | 75.0 % | 3 / 4 | |
| fist_energy_types.F |
|
87.5 % | 21 / 24 | 75.0 % | 3 / 4 | |
| almo_scf_diis_types.F |
|
88.4 % | 167 / 189 | 75.0 % | 6 / 8 | |
| atom_output.F |
|
68.2 % | 260 / 381 | 75.0 % | 9 / 12 | |
| libint_2c_3c.F |
|
92.3 % | 408 / 442 | 75.0 % | 9 / 12 | |
| force_env_types.F |
|
91.4 % | 202 / 221 | 75.0 % | 9 / 12 | |
| qs_tensors_types.F |
|
98.5 % | 196 / 199 | 75.0 % | 9 / 12 | |
| pao_ml.F |
|
97.9 % | 231 / 236 | 75.0 % | 12 / 16 | |
| qs_rho0_types.F |
|
94.9 % | 169 / 178 | 75.0 % | 12 / 16 | |
| et_coupling_proj.F |
|
76.7 % | 473 / 617 | 75.0 % | 15 / 20 | |
| pair_potential_types.F |
|
92.2 % | 1034 / 1122 | 76.3 % | 87 / 114 | |
| atom_upf.F |
|
84.3 % | 334 / 396 | 76.9 % | 10 / 13 | |
| mp2_ri_grad_util.F |
|
97.5 % | 737 / 756 | 77.8 % | 7 / 9 | |
| qs_local_rho_types.F |
|
93.1 % | 81 / 87 | 77.8 % | 7 / 9 | |
| qs_loc_types.F |
|
95.2 % | 100 / 105 | 77.8 % | 7 / 9 | |
| almo_scf_lbfgs_types.F |
|
97.3 % | 72 / 74 | 77.8 % | 7 / 9 | |
| mp2_integrals.F |
|
96.2 % | 509 / 529 | 77.8 % | 7 / 9 | |
| input_restart_force_eval.F |
|
76.7 % | 293 / 382 | 77.8 % | 7 / 9 | |
| qs_tddfpt_utils.F |
|
96.7 % | 148 / 153 | 77.8 % | 7 / 9 | |
| replica_types.F |
|
90.4 % | 104 / 115 | 77.8 % | 7 / 9 | |
| cp_dbcsr_operations.F |
|
79.6 % | 359 / 451 | 78.1 % | 25 / 32 | |
| qs_nl_hash_table_types.F |
|
92.7 % | 101 / 109 | 78.6 % | 11 / 14 | |
| fp_types.F |
|
96.6 % | 57 / 59 | 80.0 % | 4 / 5 | |
| semi_empirical_store_int_types.F |
|
96.2 % | 75 / 78 | 80.0 % | 4 / 5 | |
| fist_neighbor_lists.F |
|
99.0 % | 386 / 390 | 80.0 % | 4 / 5 | |
| qs_gspace_mixing.F |
|
68.6 % | 400 / 583 | 80.0 % | 4 / 5 | |
| subcell_types.F |
|
95.9 % | 71 / 74 | 80.0 % | 4 / 5 | |
| qs_tddfpt2_restart.F |
|
75.3 % | 177 / 235 | 80.0 % | 4 / 5 | |
| qs_fxc.F |
|
56.1 % | 133 / 237 | 80.0 % | 4 / 5 | |
| hfx_communication.F |
|
94.5 % | 241 / 255 | 80.0 % | 4 / 5 | |
| qs_block_davidson_types.F |
|
90.6 % | 48 / 53 | 80.0 % | 4 / 5 | |
| xas_env_types.F |
|
90.8 % | 108 / 119 | 80.0 % | 4 / 5 | |
| pexsi_types.F |
|
95.2 % | 80 / 84 | 80.0 % | 4 / 5 | |
| taper_types.F |
|
96.3 % | 26 / 27 | 80.0 % | 4 / 5 | |
| dgemm_counter_types.F |
|
84.0 % | 21 / 25 | 80.0 % | 4 / 5 | |
| xas_control.F |
|
96.8 % | 92 / 95 | 80.0 % | 4 / 5 | |
| input_cp2k_binary_restarts.F |
|
91.4 % | 339 / 371 | 80.0 % | 4 / 5 | |
| submatrix_dissection.F |
|
87.1 % | 351 / 403 | 80.0 % | 8 / 10 | |
| negf_integr_utils.F |
|
93.5 % | 58 / 62 | 80.0 % | 8 / 10 | |
| mp2_eri.F |
|
90.2 % | 572 / 634 | 80.0 % | 8 / 10 | |
| almo_scf_methods.F |
|
76.1 % | 813 / 1068 | 80.0 % | 20 / 25 | |
| rpa_grad.F |
|
81.4 % | 918 / 1128 | 80.6 % | 25 / 31 | |
| qs_kind_types.F |
|
86.3 % | 1397 / 1619 | 80.8 % | 21 / 26 | |
| qs_mo_types.F |
|
94.2 % | 163 / 173 | 81.8 % | 9 / 11 | |
| mao_methods.F |
|
76.4 % | 281 / 368 | 81.8 % | 9 / 11 | |
| kpoint_transitional.F |
|
88.2 % | 30 / 34 | 83.3 % | 5 / 6 | |
| fist_environment_types.F |
|
82.5 % | 113 / 137 | 83.3 % | 5 / 6 | |
| cp_dbcsr_output.F |
|
77.3 % | 194 / 251 | 83.3 % | 5 / 6 | |
| qs_core_energies.F |
|
94.9 % | 168 / 177 | 83.3 % | 5 / 6 | |
| fermi_utils.F |
|
80.4 % | 135 / 168 | 83.3 % | 5 / 6 | |
| eip_environment_types.F |
|
77.9 % | 81 / 104 | 83.3 % | 5 / 6 | |
| hfx_energy_potential.F |
|
88.6 % | 351 / 396 | 83.3 % | 5 / 6 | |
| ewald_pw_types.F |
|
93.0 % | 133 / 143 | 83.3 % | 5 / 6 | |
| kg_environment.F |
|
87.4 % | 257 / 294 | 83.3 % | 5 / 6 | |
| distribution_2d_types.F |
|
62.3 % | 147 / 236 | 83.3 % | 5 / 6 | |
| semi_empirical_parameters.F |
|
41.2 % | 3391 / 8233 | 83.3 % | 10 / 12 | |
| constraint_4x6.F |
|
97.3 % | 572 / 588 | 83.3 % | 10 / 12 | |
| constraint_3x3.F |
|
95.5 % | 336 / 352 | 83.3 % | 10 / 12 | |
| cp_eri_mme_interface.F |
|
99.0 % | 303 / 306 | 83.3 % | 10 / 12 | |
| kpoint_coulomb_2c.F |
|
99.0 % | 205 / 207 | 84.6 % | 11 / 13 | |
| mp2_direct_method.F |
|
85.0 % | 653 / 768 | 85.7 % | 6 / 7 | |
| qs_outer_scf.F |
|
89.3 % | 259 / 290 | 85.7 % | 6 / 7 | |
| qs_tddfpt2_soc.F |
|
97.7 % | 606 / 620 | 85.7 % | 6 / 7 | |
| preconditioner_solvers.F |
|
78.5 % | 84 / 107 | 85.7 % | 6 / 7 | |
| preconditioner_apply.F |
|
82.7 % | 67 / 81 | 85.7 % | 6 / 7 | |
| negf_green_methods.F |
|
99.1 % | 107 / 108 | 85.7 % | 6 / 7 | |
| qs_environment_types.F |
|
81.2 % | 504 / 621 | 85.7 % | 6 / 7 | |
| qs_harmonics_atom.F |
|
98.6 % | 139 / 141 | 85.7 % | 6 / 7 | |
| qs_oce_methods.F |
|
73.1 % | 226 / 309 | 85.7 % | 6 / 7 | |
| qs_ks_types.F |
|
92.9 % | 302 / 325 | 85.7 % | 6 / 7 | |
| paw_proj_set_types.F |
|
95.9 % | 348 / 363 | 85.7 % | 6 / 7 | |
| qs_tensors.F |
|
87.0 % | 1100 / 1264 | 86.4 % | 19 / 22 | |
| semi_empirical_int_num.F |
|
85.0 % | 340 / 400 | 86.7 % | 13 / 15 | |
| xc_pot_saop.F |
|
43.2 % | 234 / 542 | 87.5 % | 7 / 8 | |
| qs_tddfpt2_soc_utils.F |
|
94.3 % | 199 / 211 | 87.5 % | 7 / 8 | |
| ewald_environment_types.F |
|
98.4 % | 188 / 191 | 87.5 % | 7 / 8 | |
| negf_methods.F |
|
80.9 % | 871 / 1077 | 87.5 % | 14 / 16 | |
| topology_util.F |
|
97.0 % | 574 / 592 | 88.2 % | 15 / 17 | |
| pexsi_interface.F |
|
93.4 % | 85 / 91 | 88.9 % | 8 / 9 | |
| colvar_utils.F |
|
83.6 % | 281 / 336 | 88.9 % | 8 / 9 | |
| qs_ks_utils.F |
|
80.9 % | 648 / 801 | 88.9 % | 8 / 9 | |
| qs_fb_filter_matrix_methods.F |
|
97.3 % | 394 / 405 | 88.9 % | 8 / 9 | |
| atom_grb.F |
|
98.1 % | 689 / 702 | 88.9 % | 8 / 9 | |
| qs_resp.F |
|
92.6 % | 763 / 824 | 88.9 % | 16 / 18 | |
| constraint_clv.F |
|
94.4 % | 235 / 249 | 88.9 % | 16 / 18 | |
| xas_tdp_utils.F |
|
93.2 % | 1226 / 1316 | 89.5 % | 17 / 19 | |
| iterate_matrix.F |
|
95.8 % | 834 / 871 | 89.5 % | 17 / 19 | |
| qs_dispersion_pairpot.F |
|
62.4 % | 1047 / 1677 | 89.5 % | 17 / 19 | |
| colvar_methods.F |
|
80.9 % | 2828 / 3497 | 89.6 % | 43 / 48 | |
| atom_utils.F |
|
79.7 % | 950 / 1192 | 89.8 % | 44 / 49 | |
| qs_neighbor_lists.F |
|
95.9 % | 796 / 830 | 90.0 % | 9 / 10 | |
| mode_selective.F |
|
91.9 % | 611 / 665 | 90.0 % | 9 / 10 | |
| xtb_matrices.F |
|
94.7 % | 1133 / 1197 | 90.0 % | 9 / 10 | |
| manybody_gal21.F |
|
80.4 % | 270 / 336 | 90.0 % | 9 / 10 | |
| force_env_methods.F |
|
91.6 % | 833 / 909 | 90.0 % | 9 / 10 | |
| qs_scf_methods.F |
|
77.3 % | 180 / 233 | 90.0 % | 9 / 10 | |
| qs_vxc_atom.F |
|
78.7 % | 893 / 1135 | 90.0 % | 9 / 10 | |
| qs_wf_history_methods.F |
|
83.5 % | 425 / 509 | 90.0 % | 9 / 10 | |
| manybody_gal.F |
|
86.5 % | 243 / 281 | 90.0 % | 9 / 10 | |
| qs_mo_methods.F |
|
88.9 % | 257 / 289 | 90.9 % | 10 / 11 | |
| bse_util.F |
|
79.6 % | 434 / 545 | 90.9 % | 10 / 11 | |
| kpoint_methods.F |
|
83.8 % | 596 / 711 | 90.9 % | 10 / 11 | |
| qs_cdft_utils.F |
|
87.0 % | 587 / 675 | 90.9 % | 10 / 11 | |
| rpa_gw_kpoints_util.F |
|
83.2 % | 530 / 637 | 90.9 % | 20 / 22 | |
| atom_sgp.F |
|
82.6 % | 533 / 645 | 91.7 % | 11 / 12 | |
| xas_tdp_methods.F |
|
85.3 % | 1298 / 1522 | 92.0 % | 23 / 25 | |
| qs_vcd_ao.F |
|
93.8 % | 503 / 536 | 92.3 % | 12 / 13 | |
| force_fields_input.F |
|
93.3 % | 1272 / 1364 | 92.3 % | 36 / 39 | |
| optimize_embedding_potential.F |
|
81.2 % | 1065 / 1312 | 92.7 % | 38 / 41 | |
| lri_environment_methods.F |
|
91.2 % | 392 / 430 | 92.9 % | 13 / 14 | |
| qs_dispersion_nonloc.F |
|
91.5 % | 378 / 413 | 92.9 % | 13 / 14 | |
| qs_linres_current.F |
|
92.0 % | 1183 / 1286 | 92.9 % | 13 / 14 | |
| xas_tdp_kernel.F |
|
87.2 % | 382 / 438 | 93.3 % | 14 / 15 | |
| qs_collocate_density.F |
|
77.0 % | 825 / 1071 | 93.8 % | 15 / 16 | |
| almo_scf.F |
|
83.3 % | 778 / 934 | 93.8 % | 15 / 16 | |
| qs_moments.F |
|
86.6 % | 1288 / 1488 | 93.8 % | 15 / 16 | |
| atom_fit.F |
|
86.6 % | 1004 / 1160 | 93.8 % | 15 / 16 | |
| mp2_grids.F |
|
92.8 % | 490 / 528 | 93.8 % | 15 / 16 | |
| manybody_tersoff.F |
|
98.2 % | 330 / 336 | 94.1 % | 16 / 17 | |
| qmmm_image_charge.F |
|
90.1 % | 382 / 424 | 94.1 % | 16 / 17 | |
| xas_tdp_atom.F |
|
96.3 % | 1090 / 1132 | 95.0 % | 19 / 20 | |
| hfx_ri_kp.F |
|
98.6 % | 2157 / 2187 | 95.0 % | 38 / 40 | |
| optimize_basis_utils.F |
|
74.5 % | 371 / 498 | 95.5 % | 21 / 22 | |
| gw_utils.F |
|
95.4 % | 595 / 624 | 96.0 % | 24 / 25 | |
| libint_wrapper.F |
|
99.5 % | 195 / 196 | 96.2 % | 25 / 26 | |
| molsym.F |
|
96.8 % | 636 / 657 | 96.8 % | 30 / 31 | |
| task_list_methods.F |
|
85.4 % | 921 / 1079 | 97.1 % | 34 / 35 | |
| gw_methods.F |
|
93.3 % | 794 / 851 | 97.8 % | 45 / 46 | |
| input_cp2k_dft.F |
|
99.9 % | 3351 / 3356 | 98.5 % | 67 / 68 | |
| bse_main.F |
|
89.4 % | 42 / 47 | 100.0 % | 1 / 1 | |
| qs_scf_wfn_mix.F |
|
94.7 % | 90 / 95 | 100.0 % | 1 / 1 | |
| qs_spin_orbit.F |
|
99.1 % | 109 / 110 | 100.0 % | 1 / 1 | |
| qs_elec_field.F |
|
99.1 % | 112 / 113 | 100.0 % | 1 / 1 | |
| input_cp2k_projection_rtp.F |
|
100.0 % | 38 / 38 | 100.0 % | 1 / 1 | |
| uff_vdw_radii_table.F |
|
71.4 % | 5 / 7 | 100.0 % | 1 / 1 | |
| qmmm_tb_coulomb.F |
|
91.8 % | 89 / 97 | 100.0 % | 1 / 1 | |
| cp_realspace_grid_init.F |
|
100.0 % | 19 / 19 | 100.0 % | 1 / 1 | |
| input_cp2k_distribution.F |
|
100.0 % | 26 / 26 | 100.0 % | 1 / 1 | |
| wannier_states.F |
|
100.0 % | 47 / 47 | 100.0 % | 1 / 1 | |
| core_ppnl.F |
|
98.2 % | 112 / 114 | 100.0 % | 1 / 1 | |
| qmmm_force.F |
|
72.1 % | 62 / 86 | 100.0 % | 1 / 1 | |
| qs_scf_post_scf.F |
|
92.9 % | 26 / 28 | 100.0 % | 1 / 1 | |
| qs_mom_types.F |
|
100.0 % | 29 / 29 | 100.0 % | 1 / 1 | |
| qs_epr_hyp.F |
|
100.0 % | 132 / 132 | 100.0 % | 1 / 1 | |
| mao_optimizer.F |
|
95.8 % | 91 / 95 | 100.0 % | 1 / 1 | |
| qmmmx_create.F |
|
100.0 % | 17 / 17 | 100.0 % | 1 / 1 | |
| pair_potential_coulomb.F |
|
100.0 % | 19 / 19 | 100.0 % | 1 / 1 | |
| fist_main.F |
|
85.7 % | 12 / 14 | 100.0 % | 1 / 1 | |
| qs_gcp_method.F |
|
8.8 % | 14 / 160 | 100.0 % | 1 / 1 | |
| topology_xtl.F |
|
77.2 % | 122 / 158 | 100.0 % | 1 / 1 | |
| mixed_main.F |
|
98.2 % | 56 / 57 | 100.0 % | 1 / 1 | |
| topology_multiple_unit_cell.F |
|
90.6 % | 58 / 64 | 100.0 % | 1 / 1 | |
| input_cp2k_rsgrid.F |
|
100.0 % | 23 / 23 | 100.0 % | 1 / 1 | |
| mao_basis.F |
|
84.5 % | 93 / 110 | 100.0 % | 1 / 1 | |
| input_restart_rng.F |
|
97.1 % | 34 / 35 | 100.0 % | 1 / 1 | |
| qs_energy_matrix_w.F |
|
52.5 % | 21 / 40 | 100.0 % | 1 / 1 | |
| scine_utils.F |
|
89.4 % | 76 / 85 | 100.0 % | 1 / 1 | |
| embed_main.F |
|
86.2 % | 50 / 58 | 100.0 % | 1 / 1 | |
| input_cp2k_restarts_util.F |
|
97.7 % | 43 / 44 | 100.0 % | 1 / 1 | |
| qs_energy_window.F |
|
99.2 % | 117 / 118 | 100.0 % | 1 / 1 | |
| input_cp2k_exstate.F |
|
100.0 % | 26 / 26 | 100.0 % | 1 / 1 | |
| atom_basis.F |
|
97.8 % | 132 / 135 | 100.0 % | 1 / 1 | |
| qs_elf_methods.F |
|
95.8 % | 46 / 48 | 100.0 % | 1 / 1 | |
| qs_external_density.F |
|
20.9 % | 14 / 67 | 100.0 % | 1 / 1 | |
| qs_linres_nmr_epr_common_utils.F |
|
100.0 % | 15 / 15 | 100.0 % | 1 / 1 | |
| surface_dipole.F |
|
87.0 % | 87 / 100 | 100.0 % | 1 / 1 | |
| fist_intra_force.F |
|
82.4 % | 286 / 347 | 100.0 % | 1 / 1 | |
| se_fock_matrix.F |
|
94.2 % | 65 / 69 | 100.0 % | 1 / 1 | |
| qs_fermi_contact.F |
|
99.1 % | 106 / 107 | 100.0 % | 1 / 1 | |
| input_cp2k_atprop.F |
|
100.0 % | 11 / 11 | 100.0 % | 1 / 1 | |
| se_fock_matrix_exchange.F |
|
98.1 % | 103 / 105 | 100.0 % | 1 / 1 | |
| input_cp2k_read.F |
|
100.0 % | 13 / 13 | 100.0 % | 1 / 1 | |
| qs_gapw_densities.F |
|
100.0 % | 69 / 69 | 100.0 % | 1 / 1 | |
| qmmm_gaussian_init.F |
|
98.6 % | 70 / 71 | 100.0 % | 1 / 1 | |
| qs_gamma2kp.F |
|
88.1 % | 37 / 42 | 100.0 % | 1 / 1 | |
| hfx_pw_methods.F |
|
98.9 % | 94 / 95 | 100.0 % | 1 / 1 | |
| molecular_moments.F |
|
100.0 % | 120 / 120 | 100.0 % | 1 / 1 | |
| qmmm_create.F |
|
98.1 % | 156 / 159 | 100.0 % | 1 / 1 | |
| kg_tnadd_mat.F |
|
90.0 % | 63 / 70 | 100.0 % | 1 / 1 | |
| ex_property_calculation.F |
|
96.3 % | 104 / 108 | 100.0 % | 1 / 1 | |
| qs_ot_eigensolver.F |
|
97.2 % | 105 / 108 | 100.0 % | 1 / 1 | |
| molecular_states.F |
|
98.3 % | 119 / 121 | 100.0 % | 1 / 1 | |
| topology_xyz.F |
|
94.4 % | 67 / 71 | 100.0 % | 1 / 1 | |
| se_core_core.F |
|
93.7 % | 89 / 95 | 100.0 % | 1 / 1 | |
| gapw_1c_basis_set.F |
|
99.0 % | 102 / 103 | 100.0 % | 1 / 1 | |
| pao_param_fock.F |
|
97.3 % | 72 / 74 | 100.0 % | 1 / 1 | |
| xc_adiabatic_utils.F |
|
89.4 % | 42 / 47 | 100.0 % | 1 / 1 | |
| qs_loc_molecules.F |
|
100.0 % | 84 / 84 | 100.0 % | 1 / 1 | |
| grrm_utils.F |
|
84.3 % | 43 / 51 | 100.0 % | 1 / 1 | |
| qs_loc_states.F |
|
92.9 % | 65 / 70 | 100.0 % | 1 / 1 | |
| atom_pseudo.F |
|
98.2 % | 213 / 217 | 100.0 % | 1 / 1 | |
| external_potential_methods.F |
|
100.0 % | 54 / 54 | 100.0 % | 1 / 1 | |
| input_cp2k_voronoi.F |
|
100.0 % | 50 / 50 | 100.0 % | 1 / 1 | |
| cp_symmetry.F |
|
98.4 % | 63 / 64 | 100.0 % | 1 / 1 | |
| moments_utils.F |
|
79.3 % | 69 / 87 | 100.0 % | 1 / 1 | |
| qs_loc_dipole.F |
|
83.3 % | 65 / 78 | 100.0 % | 1 / 1 | |
| qs_linres_epr_nablavks.F |
|
88.3 % | 271 / 307 | 100.0 % | 1 / 1 | |
| fist_neighbor_list_control.F |
|
98.1 % | 102 / 104 | 100.0 % | 1 / 1 | |
| qs_fb_input.F |
|
100.0 % | 17 / 17 | 100.0 % | 1 / 1 | |
| excited_states.F |
|
96.0 % | 48 / 50 | 100.0 % | 1 / 1 | |
| localization_tb.F |
|
89.0 % | 73 / 82 | 100.0 % | 1 / 1 | |
| rmsd.F |
|
94.7 % | 162 / 171 | 100.0 % | 1 / 1 | |
| qs_matrix_w.F |
|
100.0 % | 40 / 40 | 100.0 % | 1 / 1 | |
| topology_cp2k.F |
|
85.0 % | 91 / 107 | 100.0 % | 1 / 1 | |
| xc_write_output.F |
|
100.0 % | 22 / 22 | 100.0 % | 1 / 1 | |
| input_optimize_input.F |
|
100.0 % | 97 / 97 | 100.0 % | 1 / 1 | |
| molecular_dipoles.F |
|
100.0 % | 105 / 105 | 100.0 % | 1 / 1 | |
| qs_dftb3_methods.F |
|
98.9 % | 188 / 190 | 100.0 % | 1 / 1 | |
| xc_adiabatic_methods.F |
|
86.4 % | 38 / 44 | 100.0 % | 1 / 1 | |
| negf_vectors.F |
|
100.0 % | 42 / 42 | 100.0 % | 2 / 2 | |
| xtb_ehess_force.F |
|
91.9 % | 237 / 258 | 100.0 % | 2 / 2 | |
| qs_tddfpt_module.F |
|
97.9 % | 47 / 48 | 100.0 % | 2 / 2 | |
| qmmm_topology_util.F |
|
89.6 % | 60 / 67 | 100.0 % | 2 / 2 | |
| topology_gromos.F |
|
93.0 % | 530 / 570 | 100.0 % | 2 / 2 | |
| input_cp2k_eip.F |
|
100.0 % | 34 / 34 | 100.0 % | 2 / 2 | |
| qs_tddfpt2_fhxc.F |
|
95.1 % | 155 / 163 | 100.0 % | 2 / 2 | |
| mp2_laplace.F |
|
100.0 % | 21 / 21 | 100.0 % | 2 / 2 | |
| qs_energy.F |
|
100.0 % | 45 / 45 | 100.0 % | 2 / 2 | |
| manybody_quip.F |
|
88.1 % | 59 / 67 | 100.0 % | 2 / 2 | |
| qs_dos.F |
|
91.0 % | 162 / 178 | 100.0 % | 2 / 2 | |
| qs_dftb_parameters.F |
|
89.7 % | 341 / 380 | 100.0 % | 2 / 2 | |
| qs_dftb_dispersion.F |
|
100.0 % | 94 / 94 | 100.0 % | 2 / 2 | |
| qs_linres_epr_utils.F |
|
97.9 % | 93 / 95 | 100.0 % | 2 / 2 | |
| xtb_ehess.F |
|
94.8 % | 145 / 153 | 100.0 % | 2 / 2 | |
| qs_chargemol.F |
|
80.7 % | 326 / 404 | 100.0 % | 2 / 2 | |
| pwdft_environment.F |
|
94.7 % | 71 / 75 | 100.0 % | 2 / 2 | |
| qs_vxc.F |
|
88.8 % | 261 / 294 | 100.0 % | 2 / 2 | |
| atom.F |
|
86.5 % | 32 / 37 | 100.0 % | 2 / 2 | |
| dm_ls_scf_create.F |
|
95.3 % | 202 / 212 | 100.0 % | 2 / 2 | |
| farming_methods.F |
|
78.0 % | 103 / 132 | 100.0 % | 2 / 2 | |
| csvr_system_utils.F |
|
100.0 % | 18 / 18 | 100.0 % | 2 / 2 | |
| mixed_environment_utils.F |
|
98.9 % | 92 / 93 | 100.0 % | 2 / 2 | |
| manybody_deepmd.F |
|
94.0 % | 78 / 83 | 100.0 % | 2 / 2 | |
| qs_local_properties.F |
|
96.9 % | 93 / 96 | 100.0 % | 2 / 2 | |
| atoms_input.F |
|
92.2 % | 188 / 204 | 100.0 % | 2 / 2 | |
| force_fields.F |
|
96.1 % | 74 / 77 | 100.0 % | 2 / 2 | |
| ewald_pw_methods.F |
|
87.0 % | 47 / 54 | 100.0 % | 2 / 2 | |
| qmmm_se_energy.F |
|
98.9 % | 88 / 89 | 100.0 % | 2 / 2 | |
| hfx_helpers.F |
|
100.0 % | 20 / 20 | 100.0 % | 2 / 2 | |
| topology_pdb.F |
|
97.2 % | 171 / 176 | 100.0 % | 2 / 2 | |
| qs_ks_reference.F |
|
100.0 % | 146 / 146 | 100.0 % | 2 / 2 | |
| qmmm_se_forces.F |
|
98.9 % | 90 / 91 | 100.0 % | 2 / 2 | |
| admm_utils.F |
|
56.9 % | 29 / 51 | 100.0 % | 2 / 2 | |
| fist_environment.F |
|
100.0 % | 89 / 89 | 100.0 % | 2 / 2 | |
| qs_tddfpt2_lri_utils.F |
|
97.0 % | 97 / 100 | 100.0 % | 2 / 2 | |
| ec_methods.F |
|
82.8 % | 48 / 58 | 100.0 % | 2 / 2 | |
| qmmmx_force.F |
|
89.0 % | 65 / 73 | 100.0 % | 2 / 2 | |
| qmmmx_update.F |
|
97.1 % | 67 / 69 | 100.0 % | 2 / 2 | |
| qs_linres_nmr_utils.F |
|
93.1 % | 121 / 130 | 100.0 % | 2 / 2 | |
| atom_admm_methods.F |
|
74.6 % | 212 / 284 | 100.0 % | 2 / 2 | |
| qmmm_pw_grid.F |
|
98.8 % | 81 / 82 | 100.0 % | 2 / 2 | |
| qs_dispersion_utils.F |
|
95.1 % | 154 / 162 | 100.0 % | 2 / 2 | |
| cp2k_debug.F |
|
92.4 % | 244 / 264 | 100.0 % | 2 / 2 | |
| mp2_setup.F |
|
99.2 % | 252 / 254 | 100.0 % | 2 / 2 | |
| qmmm_ff_fist.F |
|
100.0 % | 51 / 51 | 100.0 % | 2 / 2 | |
| embed_environment.F |
|
100.0 % | 37 / 37 | 100.0 % | 2 / 2 | |
| basis_set_output.F |
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85.1 % | 63 / 74 | 100.0 % | 2 / 2 | |
| manybody_potential.F |
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100.0 % | 664 / 664 | 100.0 % | 2 / 2 | |
| topology_coordinate_util.F |
|
97.6 % | 412 / 422 | 100.0 % | 2 / 2 | |
| input_cp2k_embed.F |
|
100.0 % | 62 / 62 | 100.0 % | 2 / 2 | |
| mixed_environment.F |
|
100.0 % | 38 / 38 | 100.0 % | 2 / 2 | |
| qmmm_elpot.F |
|
100.0 % | 108 / 108 | 100.0 % | 2 / 2 | |
| qs_kinetic.F |
|
98.7 % | 78 / 79 | 100.0 % | 2 / 2 | |
| fp_methods.F |
|
88.7 % | 86 / 97 | 100.0 % | 2 / 2 | |
| qs_gcp_utils.F |
|
16.0 % | 12 / 75 | 100.0 % | 2 / 2 | |
| input_cp2k_motion_print.F |
|
100.0 % | 100 / 100 | 100.0 % | 2 / 2 | |
| qs_integrate_potential_product.F |
|
96.6 % | 144 / 149 | 100.0 % | 2 / 2 | |
| qs_tddfpt2_fhxc_forces.F |
|
96.8 % | 898 / 928 | 100.0 % | 2 / 2 | |
| topology_cif.F |
|
87.2 % | 156 / 179 | 100.0 % | 2 / 2 | |
| fist_efield_methods.F |
|
91.1 % | 123 / 135 | 100.0 % | 2 / 2 | |
| qs_kernel_methods.F |
|
73.1 % | 68 / 93 | 100.0 % | 2 / 2 | |
| pao_linpot_full.F |
|
100.0 % | 19 / 19 | 100.0 % | 2 / 2 | |
| qs_tddfpt2_densities.F |
|
100.0 % | 54 / 54 | 100.0 % | 2 / 2 | |
| stm_images.F |
|
96.6 % | 144 / 149 | 100.0 % | 2 / 2 | |
| min_basis_set.F |
|
84.6 % | 99 / 117 | 100.0 % | 2 / 2 | |
| qs_hash_table_functions.F |
|
100.0 % | 11 / 11 | 100.0 % | 2 / 2 | |
| qs_subsys_methods.F |
|
95.3 % | 61 / 64 | 100.0 % | 2 / 2 | |
| input_cp2k_neb.F |
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100.0 % | 176 / 176 | 100.0 % | 2 / 2 | |
| core_ppl.F |
|
96.4 % | 106 / 110 | 100.0 % | 2 / 2 | |
| input_cp2k_kpoints.F |
|
100.0 % | 49 / 49 | 100.0 % | 2 / 2 | |
| almo_scf_env_methods.F |
|
93.6 % | 191 / 204 | 100.0 % | 2 / 2 | |
| cp_external_control.F |
|
64.1 % | 50 / 78 | 100.0 % | 2 / 2 | |
| preconditioner.F |
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96.6 % | 112 / 116 | 100.0 % | 3 / 3 | |
| nequip_unittest.F |
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100.0 % | 65 / 65 | 100.0 % | 3 / 3 | |
| dm_ls_chebyshev.F |
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99.4 % | 173 / 174 | 100.0 % | 3 / 3 | |
| rpa_axk.F |
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99.4 % | 154 / 155 | 100.0 % | 3 / 3 | |
| qs_charge_mixing.F |
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95.5 % | 107 / 112 | 100.0 % | 3 / 3 | |
| qs_update_s_mstruct.F |
|
94.3 % | 83 / 88 | 100.0 % | 3 / 3 | |
| cp_realspace_grid_cube.F |
|
92.3 % | 24 / 26 | 100.0 % | 3 / 3 | |
| qs_mo_occupation.F |
|
80.0 % | 244 / 305 | 100.0 % | 3 / 3 | |
| manybody_eam.F |
|
100.0 % | 98 / 98 | 100.0 % | 3 / 3 | |
| pme.F |
|
72.1 % | 248 / 344 | 100.0 % | 3 / 3 | |
| pao_input.F |
|
100.0 % | 250 / 250 | 100.0 % | 3 / 3 | |
| cp_dbcsr_cholesky.F |
|
90.5 % | 67 / 74 | 100.0 % | 3 / 3 | |
| ewald_spline_util.F |
|
98.4 % | 180 / 183 | 100.0 % | 3 / 3 | |
| efield_utils.F |
|
98.8 % | 83 / 84 | 100.0 % | 3 / 3 | |
| qs_rho0_ggrid.F |
|
98.1 % | 262 / 267 | 100.0 % | 3 / 3 | |
| topology_connectivity_util.F |
|
92.8 % | 884 / 953 | 100.0 % | 3 / 3 | |
| core_ae.F |
|
98.4 % | 124 / 126 | 100.0 % | 3 / 3 | |
| qs_ks_atom.F |
|
97.4 % | 184 / 189 | 100.0 % | 3 / 3 | |
| nnp_environment.F |
|
87.8 % | 354 / 403 | 100.0 % | 3 / 3 | |
| optbas_opt_utils.F |
|
96.6 % | 112 / 116 | 100.0 % | 3 / 3 | |
| qs_loc_main.F |
|
79.5 % | 182 / 229 | 100.0 % | 3 / 3 | |
| qs_dftb_coulomb.F |
|
98.1 % | 355 / 362 | 100.0 % | 3 / 3 | |
| eip_environment.F |
|
98.3 % | 59 / 60 | 100.0 % | 3 / 3 | |
| qs_energy_utils.F |
|
91.7 % | 143 / 156 | 100.0 % | 3 / 3 | |
| qs_environment.F |
|
92.2 % | 768 / 833 | 100.0 % | 3 / 3 | |
| xray_diffraction.F |
|
99.3 % | 436 / 439 | 100.0 % | 3 / 3 | |
| pme_tools.F |
|
95.7 % | 44 / 46 | 100.0 % | 3 / 3 | |
| cp_subsys_methods.F |
|
94.7 % | 125 / 132 | 100.0 % | 3 / 3 | |
| input_cp2k_ec.F |
|
100.0 % | 202 / 202 | 100.0 % | 3 / 3 | |
| topology_input.F |
|
96.2 % | 300 / 312 | 100.0 % | 3 / 3 | |
| qs_linres_current_utils.F |
|
92.9 % | 585 / 630 | 100.0 % | 3 / 3 | |
| molden_utils.F |
|
80.6 % | 137 / 170 | 100.0 % | 3 / 3 | |
| ewald_methods_tb.F |
|
100.0 % | 256 / 256 | 100.0 % | 3 / 3 | |
| lri_compression.F |
|
92.8 % | 64 / 69 | 100.0 % | 3 / 3 | |
| nnp_model.F |
|
71.0 % | 49 / 69 | 100.0 % | 3 / 3 | |
| pao_potentials.F |
|
97.0 % | 129 / 133 | 100.0 % | 3 / 3 | |
| qs_force.F |
|
80.4 % | 254 / 316 | 100.0 % | 3 / 3 | |
| ec_efield_local.F |
|
96.9 % | 155 / 160 | 100.0 % | 3 / 3 | |
| qs_environment_methods.F |
|
80.7 % | 142 / 176 | 100.0 % | 3 / 3 | |
| qs_scf_block_davidson.F |
|
96.4 % | 488 / 506 | 100.0 % | 3 / 3 | |
| input_cp2k_nnp.F |
|
100.0 % | 69 / 69 | 100.0 % | 3 / 3 | |
| qs_efield_local.F |
|
99.4 % | 170 / 171 | 100.0 % | 3 / 3 | |
| pao_linpot_rotinv.F |
|
98.5 % | 255 / 259 | 100.0 % | 3 / 3 | |
| qs_ks_apply_restraints.F |
|
76.5 % | 52 / 68 | 100.0 % | 3 / 3 | |
| xas_tp_scf.F |
|
81.5 % | 212 / 260 | 100.0 % | 3 / 3 | |
| mp2.F |
|
95.2 % | 298 / 313 | 100.0 % | 3 / 3 | |
| qmmm_gaussian_input.F |
|
99.7 % | 796 / 798 | 100.0 % | 3 / 3 | |
| post_scf_bandstructure_methods.F |
|
100.0 % | 27 / 27 | 100.0 % | 3 / 3 | |
| atom_electronic_structure.F |
|
85.4 % | 321 / 376 | 100.0 % | 3 / 3 | |
| semi_empirical_mpole_methods.F |
|
99.1 % | 112 / 113 | 100.0 % | 3 / 3 | |
| hfx_get_pmax_val.fypp |
|
39.3 % | 64 / 163 | 100.0 % | 3 / 3 | |
| voronoi_interface.F |
|
90.2 % | 277 / 307 | 100.0 % | 3 / 3 | |
| qmmm_per_elpot.F |
|
90.3 % | 149 / 165 | 100.0 % | 3 / 3 | |
| qs_energy_init.F |
|
94.2 % | 113 / 120 | 100.0 % | 3 / 3 | |
| fist_pol_scf.F |
|
80.1 % | 193 / 241 | 100.0 % | 4 / 4 | |
| pair_potential_util.F |
|
97.2 % | 106 / 109 | 100.0 % | 4 / 4 | |
| qs_mixing_utils.F |
|
91.9 % | 308 / 335 | 100.0 % | 4 / 4 | |
| xas_restart.F |
|
94.5 % | 172 / 182 | 100.0 % | 4 / 4 | |
| population_analyses.F |
|
97.8 % | 265 / 271 | 100.0 % | 4 / 4 | |
| input_cp2k_force_eval.F |
|
100.0 % | 130 / 130 | 100.0 % | 4 / 4 | |
| input_cp2k_external.F |
|
100.0 % | 74 / 74 | 100.0 % | 4 / 4 | |
| input_cp2k_mixed.F |
|
100.0 % | 202 / 202 | 100.0 % | 4 / 4 | |
| pao_param_methods.F |
|
99.2 % | 129 / 130 | 100.0 % | 4 / 4 | |
| manybody_allegro.F |
|
98.0 % | 247 / 252 | 100.0 % | 4 / 4 | |
| pao_ml_descriptor.F |
|
97.8 % | 180 / 184 | 100.0 % | 4 / 4 | |
| qs_rho0_methods.F |
|
99.5 % | 210 / 211 | 100.0 % | 4 / 4 | |
| cp_dbcsr_cp2k_link.F |
|
98.6 % | 289 / 293 | 100.0 % | 4 / 4 | |
| efield_tb_methods.F |
|
87.4 % | 408 / 467 | 100.0 % | 4 / 4 | |
| qs_ot_scf.F |
|
74.8 % | 113 / 151 | 100.0 % | 4 / 4 | |
| qs_tddfpt2_fprint.F |
|
92.0 % | 161 / 175 | 100.0 % | 4 / 4 | |
| qs_condnum.F |
|
93.9 % | 123 / 131 | 100.0 % | 4 / 4 | |
| ec_environment.F |
|
93.4 % | 256 / 274 | 100.0 % | 4 / 4 | |
| mm_collocate_potential.F |
|
100.0 % | 177 / 177 | 100.0 % | 4 / 4 | |
| parallel_gemm_api.F |
|
80.6 % | 58 / 72 | 100.0 % | 4 / 4 | |
| qs_tddfpt_eigensolver.F |
|
94.0 % | 205 / 218 | 100.0 % | 4 / 4 | |
| qs_band_structure.F |
|
92.4 % | 170 / 184 | 100.0 % | 4 / 4 | |
| input_cp2k_loc.F |
|
100.0 % | 186 / 186 | 100.0 % | 4 / 4 | |
| topology_psf.F |
|
94.1 % | 508 / 540 | 100.0 % | 4 / 4 | |
| qs_mom_methods.F |
|
78.6 % | 136 / 173 | 100.0 % | 4 / 4 | |
| atom_energy.F |
|
94.3 % | 477 / 506 | 100.0 % | 4 / 4 | |
| force_fields_ext.F |
|
99.0 % | 483 / 488 | 100.0 % | 4 / 4 | |
| qs_2nd_kernel_ao.F |
|
95.0 % | 115 / 121 | 100.0 % | 4 / 4 | |
| rt_propagation_forces.F |
|
100.0 % | 125 / 125 | 100.0 % | 4 / 4 | |
| input_cp2k_ls.F |
|
100.0 % | 222 / 222 | 100.0 % | 4 / 4 | |
| ewalds.F |
|
97.9 % | 183 / 187 | 100.0 % | 4 / 4 | |
| manybody_nequip.F |
|
98.1 % | 252 / 257 | 100.0 % | 4 / 4 | |
| qmmm_links_methods.F |
|
93.1 % | 54 / 58 | 100.0 % | 4 / 4 | |
| rpa_rse.F |
|
97.2 % | 210 / 216 | 100.0 % | 4 / 4 | |
| libgrpp_integrals.F |
|
79.6 % | 218 / 274 | 100.0 % | 4 / 4 | |
| rpa_gw_im_time_util.F |
|
99.1 % | 349 / 352 | 100.0 % | 4 / 4 | |
| qs_tddfpt2_assign.F |
|
97.7 % | 127 / 130 | 100.0 % | 4 / 4 | |
| xtb_coulomb.F |
|
98.0 % | 488 / 498 | 100.0 % | 4 / 4 | |
| mscfg_methods.F |
|
99.3 % | 150 / 151 | 100.0 % | 4 / 4 | |
| rpa_main.F |
|
96.0 % | 546 / 569 | 100.0 % | 4 / 4 | |
| dft_plus_u.F |
|
79.2 % | 608 / 768 | 100.0 % | 4 / 4 | |
| splines_methods.F |
|
88.7 % | 63 / 71 | 100.0 % | 4 / 4 | |
| input_cp2k_global.F |
|
100.0 % | 219 / 219 | 100.0 % | 4 / 4 | |
| cp_ddapc.F |
|
91.5 % | 162 / 177 | 100.0 % | 4 / 4 | |
| qs_ks_qmmm_methods.F |
|
100.0 % | 51 / 51 | 100.0 % | 4 / 4 | |
| qs_linres_epr_ownutils.F |
|
100.0 % | 328 / 328 | 100.0 % | 5 / 5 | |
| replica_methods.F |
|
95.9 % | 208 / 217 | 100.0 % | 5 / 5 | |
| input_cp2k_pwdft.F |
|
89.7 % | 105 / 117 | 100.0 % | 5 / 5 | |
| input_cp2k_negf.F |
|
99.3 % | 148 / 149 | 100.0 % | 5 / 5 | |
| qs_tddfpt2_methods.F |
|
91.7 % | 484 / 528 | 100.0 % | 5 / 5 | |
| qs_scf_csr_write.F |
|
96.9 % | 219 / 226 | 100.0 % | 5 / 5 | |
| semi_empirical_int_arrays.F |
|
100.0 % | 990 / 990 | 100.0 % | 5 / 5 | |
| qs_scf_post_se.F |
|
99.7 % | 297 / 298 | 100.0 % | 5 / 5 | |
| qs_fb_atomic_matrix_methods.F |
|
98.0 % | 246 / 251 | 100.0 % | 5 / 5 | |
| rt_propagation_velocity_gauge.F |
|
96.4 % | 264 / 274 | 100.0 % | 5 / 5 | |
| xtb_parameters.F |
|
90.2 % | 222 / 246 | 100.0 % | 5 / 5 | |
| qs_efield_berry.F |
|
94.7 % | 610 / 644 | 100.0 % | 5 / 5 | |
| qs_vcd_utils.F |
|
88.6 % | 395 / 446 | 100.0 % | 5 / 5 | |
| qs_vcd.F |
|
99.2 % | 380 / 383 | 100.0 % | 5 / 5 | |
| qs_tddfpt2_stda_utils.F |
|
94.2 % | 290 / 308 | 100.0 % | 5 / 5 | |
| qs_dcdr.F |
|
99.6 % | 272 / 273 | 100.0 % | 5 / 5 | |
| qs_linres_atom_current.F |
|
95.7 % | 486 / 508 | 100.0 % | 5 / 5 | |
| pao_ml_neuralnet.F |
|
99.1 % | 107 / 108 | 100.0 % | 5 / 5 | |
| pw_env_methods.F |
|
95.3 % | 365 / 383 | 100.0 % | 5 / 5 | |
| qmmm_gpw_energy.F |
|
94.4 % | 170 / 180 | 100.0 % | 5 / 5 | |
| pao_ml_gaussprocess.F |
|
98.6 % | 70 / 71 | 100.0 % | 5 / 5 | |
| qs_dftb_matrices.F |
|
95.8 % | 454 / 474 | 100.0 % | 5 / 5 | |
| force_env_utils.F |
|
85.6 % | 166 / 194 | 100.0 % | 5 / 5 | |
| qs_linres_issc_utils.F |
|
83.9 % | 333 / 397 | 100.0 % | 5 / 5 | |
| mp2_ri_grad.F |
|
98.7 % | 615 / 623 | 100.0 % | 5 / 5 | |
| fist_nonbond_force.F |
|
95.1 % | 252 / 265 | 100.0 % | 5 / 5 | |
| motion_utils.F |
|
96.7 % | 265 / 274 | 100.0 % | 5 / 5 | |
| hfx_pair_list_methods.F |
|
96.8 % | 332 / 343 | 100.0 % | 5 / 5 | |
| pao_param.F |
|
100.0 % | 58 / 58 | 100.0 % | 5 / 5 | |
| pao_param_equi.F |
|
98.2 % | 54 / 55 | 100.0 % | 5 / 5 | |
| kg_correction.F |
|
87.0 % | 294 / 338 | 100.0 % | 5 / 5 | |
| input_cp2k_transport.F |
|
100.0 % | 179 / 179 | 100.0 % | 5 / 5 | |
| ls_matrix_exp.F |
|
95.8 % | 204 / 213 | 100.0 % | 5 / 5 | |
| mp2_gpw_method.F |
|
91.5 % | 300 / 328 | 100.0 % | 5 / 5 | |
| local_gemm_api.F |
|
100.0 % | 18 / 18 | 100.0 % | 5 / 5 | |
| force_fields_util.F |
|
98.9 % | 690 / 698 | 100.0 % | 5 / 5 | |
| qs_linres_polar_utils.F |
|
99.5 % | 207 / 208 | 100.0 % | 5 / 5 | |
| pao_main.F |
|
100.0 % | 135 / 135 | 100.0 % | 5 / 5 | |
| soc_pseudopotential_utils.F |
|
99.0 % | 100 / 101 | 100.0 % | 6 / 6 | |
| input_cp2k_almo.F |
|
100.0 % | 227 / 227 | 100.0 % | 6 / 6 | |
| pexsi_methods.F |
|
95.9 % | 185 / 193 | 100.0 % | 6 / 6 | |
| qs_rho_atom_methods.F |
|
98.2 % | 385 / 392 | 100.0 % | 6 / 6 | |
| input_optimize_basis.F |
|
100.0 % | 129 / 129 | 100.0 % | 6 / 6 | |
| hfx_derivatives.F |
|
97.2 % | 277 / 285 | 100.0 % | 6 / 6 | |
| ed_analysis.F |
|
96.3 % | 542 / 563 | 100.0 % | 6 / 6 | |
| constraint_fxd.F |
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85.9 % | 207 / 241 | 100.0 % | 6 / 6 | |
| atom_kind_orbitals.F |
|
92.1 % | 609 / 661 | 100.0 % | 6 / 6 | |
| hartree_local_methods.F |
|
100.0 % | 274 / 274 | 100.0 % | 6 / 6 | |
| input_cp2k_tb.F |
|
100.0 % | 194 / 194 | 100.0 % | 6 / 6 | |
| kpoint_io.F |
|
92.8 % | 154 / 166 | 100.0 % | 6 / 6 | |
| hfx_screening_methods.F |
|
99.5 % | 406 / 408 | 100.0 % | 6 / 6 | |
| pw_poisson_read_input.F |
|
99.6 % | 262 / 263 | 100.0 % | 6 / 6 | |
| qs_overlap.F |
|
98.7 % | 228 / 231 | 100.0 % | 6 / 6 | |
| input_cp2k_resp.F |
|
100.0 % | 156 / 156 | 100.0 % | 6 / 6 | |
| qs_cdft_scf_utils.F |
|
87.6 % | 163 / 186 | 100.0 % | 6 / 6 | |
| qs_linres_kernel.F |
|
97.3 % | 362 / 372 | 100.0 % | 6 / 6 | |
| bse_full_diag.F |
|
95.7 % | 243 / 254 | 100.0 % | 6 / 6 | |
| spme.F |
|
99.5 % | 396 / 398 | 100.0 % | 6 / 6 | |
| optbas_fenv_manipulation.F |
|
98.0 % | 99 / 101 | 100.0 % | 6 / 6 | |
| virial_methods.F |
|
100.0 % | 96 / 96 | 100.0 % | 6 / 6 | |
| semi_empirical_utils.F |
|
96.9 % | 155 / 160 | 100.0 % | 6 / 6 | |
| qs_core_hamiltonian.F |
|
98.2 % | 272 / 277 | 100.0 % | 6 / 6 | |
| topology.F |
|
96.5 % | 192 / 199 | 100.0 % | 6 / 6 | |
| hfx_libint_interface.F |
|
96.7 % | 951 / 983 | 100.0 % | 6 / 6 | |
| qs_integrate_potential_single.F |
|
81.9 % | 415 / 507 | 100.0 % | 6 / 6 | |
| input_cp2k_field.F |
|
100.0 % | 102 / 102 | 100.0 % | 6 / 6 | |
| qs_linres_nmr_shift.F |
|
100.0 % | 446 / 446 | 100.0 % | 6 / 6 | |
| qs_dcdr_ao.F |
|
96.3 % | 237 / 246 | 100.0 % | 6 / 6 | |
| cp_ddapc_forces.F |
|
93.4 % | 239 / 256 | 100.0 % | 6 / 6 | |
| rtp_admm_methods.F |
|
91.8 % | 134 / 146 | 100.0 % | 7 / 7 | |
| response_solver.F |
|
88.6 % | 1218 / 1375 | 100.0 % | 7 / 7 | |
| sirius_interface.F |
|
86.6 % | 323 / 373 | 100.0 % | 7 / 7 | |
| qs_sccs.F |
|
85.2 % | 333 / 391 | 100.0 % | 7 / 7 | |
| pair_potential.F |
|
98.0 % | 590 / 602 | 100.0 % | 7 / 7 | |
| hfx_exx.F |
|
94.0 % | 283 / 301 | 100.0 % | 7 / 7 | |
| qs_ks_methods.F |
|
95.4 % | 461 / 483 | 100.0 % | 7 / 7 | |
| input_cp2k_hfx.F |
|
100.0 % | 236 / 236 | 100.0 % | 7 / 7 | |
| qs_cdft_methods.F |
|
91.5 % | 772 / 844 | 100.0 % | 7 / 7 | |
| qmmmx_util.F |
|
88.9 % | 303 / 341 | 100.0 % | 7 / 7 | |
| pao_optimizer.F |
|
96.1 % | 123 / 128 | 100.0 % | 7 / 7 | |
| particle_methods.F |
|
89.0 % | 365 / 410 | 100.0 % | 7 / 7 | |
| qs_tddfpt2_eigensolver.F |
|
95.8 % | 272 / 284 | 100.0 % | 7 / 7 | |
| matrix_exp.F |
|
96.4 % | 402 / 417 | 100.0 % | 7 / 7 | |
| qs_operators_ao.F |
|
99.0 % | 675 / 682 | 100.0 % | 7 / 7 | |
| generic_os_integrals.F |
|
99.1 % | 442 / 446 | 100.0 % | 7 / 7 | |
| qmmm_tb_methods.F |
|
88.6 % | 560 / 632 | 100.0 % | 7 / 7 | |
| qs_tddfpt2_utils.F |
|
72.5 % | 332 / 458 | 100.0 % | 7 / 7 | |
| lri_environment_init.F |
|
77.2 % | 233 / 302 | 100.0 % | 7 / 7 | |
| qs_external_potential.F |
|
92.4 % | 207 / 224 | 100.0 % | 7 / 7 | |
| mp2_gpw.F |
|
96.6 % | 450 / 466 | 100.0 % | 7 / 7 | |
| qs_density_matrices.F |
|
96.8 % | 150 / 155 | 100.0 % | 8 / 8 | |
| metadynamics_utils.F |
|
93.3 % | 433 / 464 | 100.0 % | 8 / 8 | |
| qs_fb_env_methods.F |
|
96.3 % | 340 / 353 | 100.0 % | 8 / 8 | |
| hirshfeld_methods.F |
|
97.3 % | 250 / 257 | 100.0 % | 8 / 8 | |
| preconditioner_makes.F |
|
91.1 % | 278 / 305 | 100.0 % | 8 / 8 | |
| qs_linres_module.F |
|
93.3 % | 222 / 238 | 100.0 % | 8 / 8 | |
| qs_dcdr_utils.F |
|
90.1 % | 420 / 466 | 100.0 % | 8 / 8 | |
| semi_empirical_integrals.F |
|
86.5 % | 160 / 185 | 100.0 % | 8 / 8 | |
| qs_rho_methods.F |
|
70.3 % | 445 / 633 | 100.0 % | 8 / 8 | |
| mol_force.F |
|
97.7 % | 257 / 263 | 100.0 % | 8 / 8 | |
| mp2_cphf.F |
|
97.1 % | 849 / 874 | 100.0 % | 8 / 8 | |
| pao_param_gth.F |
|
97.6 % | 204 / 209 | 100.0 % | 8 / 8 | |
| metadynamics.F |
|
96.4 % | 453 / 470 | 100.0 % | 8 / 8 | |
| qs_scf.F |
|
91.4 % | 646 / 707 | 100.0 % | 8 / 8 | |
| mp2_ri_libint.F |
|
97.9 % | 558 / 570 | 100.0 % | 8 / 8 | |
| shg_integrals_test.F |
|
97.5 % | 384 / 394 | 100.0 % | 8 / 8 | |
| input_cp2k_xc.F |
|
100.0 % | 593 / 593 | 100.0 % | 8 / 8 | |
| pao_param_exp.F |
|
99.1 % | 109 / 110 | 100.0 % | 9 / 9 | |
| qs_scf_post_tb.F |
|
91.7 % | 685 / 747 | 100.0 % | 9 / 9 | |
| qs_tddfpt2_operators.F |
|
93.0 % | 238 / 256 | 100.0 % | 9 / 9 | |
| xas_methods.F |
|
90.9 % | 708 / 779 | 100.0 % | 9 / 9 | |
| hfx_compression_methods.F |
|
100.0 % | 135 / 135 | 100.0 % | 9 / 9 | |
| constraint_util.F |
|
99.2 % | 264 / 266 | 100.0 % | 9 / 9 | |
| qs_linres_methods.F |
|
96.3 % | 392 / 407 | 100.0 % | 9 / 9 | |
| qs_mo_io.F |
|
90.4 % | 538 / 595 | 100.0 % | 9 / 9 | |
| distribution_methods.F |
|
92.3 % | 553 / 599 | 100.0 % | 9 / 9 | |
| ec_orth_solver.F |
|
93.8 % | 482 / 514 | 100.0 % | 9 / 9 | |
| input_cp2k_free_energy.F |
|
100.0 % | 333 / 333 | 100.0 % | 9 / 9 | |
| input_cp2k_check.F |
|
93.9 % | 556 / 592 | 100.0 % | 9 / 9 | |
| qs_interactions.F |
|
95.0 % | 341 / 359 | 100.0 % | 9 / 9 | |
| qs_tddfpt2_forces.F |
|
96.0 % | 576 / 600 | 100.0 % | 9 / 9 | |
| qs_scf_output.F |
|
94.9 % | 449 / 473 | 100.0 % | 10 / 10 | |
| pao_param_linpot.F |
|
98.9 % | 188 / 190 | 100.0 % | 10 / 10 | |
| cp_ddapc_methods.F |
|
92.8 % | 412 / 444 | 100.0 % | 10 / 10 | |
| input_cp2k_constraints.F |
|
100.0 % | 238 / 238 | 100.0 % | 10 / 10 | |
| qs_scf_diagonalization.F |
|
87.9 % | 567 / 645 | 100.0 % | 10 / 10 | |
| topology_constraint_util.F |
|
87.1 % | 613 / 704 | 100.0 % | 10 / 10 | |
| constraint.F |
|
90.9 % | 291 / 320 | 100.0 % | 10 / 10 | |
| qmmm_util.F |
|
84.0 % | 215 / 256 | 100.0 % | 10 / 10 | |
| qs_p_env_methods.F |
|
86.6 % | 303 / 350 | 100.0 % | 10 / 10 | |
| optimize_basis.F |
|
93.9 % | 232 / 247 | 100.0 % | 10 / 10 | |
| admm_dm_methods.F |
|
100.0 % | 208 / 208 | 100.0 % | 10 / 10 | |
| dm_ls_scf_qs.F |
|
94.2 % | 210 / 223 | 100.0 % | 10 / 10 | |
| xas_tdp_integrals.F |
|
97.6 % | 527 / 540 | 100.0 % | 10 / 10 | |
| restraint.F |
|
91.8 % | 202 / 220 | 100.0 % | 10 / 10 | |
| hfx_admm_utils.F |
|
85.5 % | 900 / 1053 | 100.0 % | 11 / 11 | |
| xas_tdp_correction.F |
|
99.1 % | 655 / 661 | 100.0 % | 11 / 11 | |
| mp2_eri_gpw.F |
|
97.5 % | 318 / 326 | 100.0 % | 11 / 11 | |
| qs_scf_loop_utils.F |
|
92.7 % | 177 / 191 | 100.0 % | 11 / 11 | |
| mp2_optimize_ri_basis.F |
|
95.5 % | 801 / 839 | 100.0 % | 11 / 11 | |
| library_tests.F |
|
88.8 % | 626 / 705 | 100.0 % | 11 / 11 | |
| dm_ls_scf_methods.F |
|
94.4 % | 504 / 534 | 100.0 % | 11 / 11 | |
| bsse.F |
|
98.7 % | 234 / 237 | 100.0 % | 11 / 11 | |
| almo_scf_qs.F |
|
81.1 % | 429 / 529 | 100.0 % | 11 / 11 | |
| cell_methods.F |
|
91.4 % | 310 / 339 | 100.0 % | 11 / 11 | |
| atom_operators.F |
|
90.1 % | 602 / 668 | 100.0 % | 11 / 11 | |
| rpa_im_time.F |
|
98.7 % | 590 / 598 | 100.0 % | 12 / 12 | |
| qs_linres_op.F |
|
98.9 % | 445 / 450 | 100.0 % | 12 / 12 | |
| dm_ls_scf.F |
|
94.5 % | 431 / 456 | 100.0 % | 12 / 12 | |
| lri_optimize_ri_basis.F |
|
99.3 % | 297 / 299 | 100.0 % | 12 / 12 | |
| qs_scf_initialization.F |
|
93.0 % | 412 / 443 | 100.0 % | 12 / 12 | |
| manybody_siepmann.F |
|
95.6 % | 325 / 340 | 100.0 % | 12 / 12 | |
| mixed_cdft_utils.F |
|
89.7 % | 931 / 1038 | 100.0 % | 12 / 12 | |
| qs_loc_utils.F |
|
90.4 % | 703 / 778 | 100.0 % | 12 / 12 | |
| rpa_im_time_force_methods.F |
|
97.4 % | 1885 / 1935 | 100.0 % | 12 / 12 | |
| cp_control_utils.F |
|
90.8 % | 1192 / 1313 | 100.0 % | 13 / 13 | |
| input_cp2k_qmmm.F |
|
100.0 % | 472 / 472 | 100.0 % | 13 / 13 | |
| semi_empirical_int_ana.F |
|
95.2 % | 689 / 724 | 100.0 % | 13 / 13 | |
| dm_ls_scf_curvy.F |
|
97.4 % | 341 / 350 | 100.0 % | 13 / 13 | |
| qs_diis.F |
|
95.1 % | 405 / 426 | 100.0 % | 14 / 14 | |
| mp2_ri_gpw.F |
|
97.7 % | 1055 / 1080 | 100.0 % | 14 / 14 | |
| environment.F |
|
89.2 % | 481 / 539 | 100.0 % | 14 / 14 | |
| rpa_util.F |
|
99.1 % | 340 / 343 | 100.0 % | 14 / 14 | |
| iao_analysis.F |
|
98.3 % | 862 / 877 | 100.0 % | 14 / 14 | |
| qs_ot_minimizer.F |
|
86.1 % | 636 / 739 | 100.0 % | 14 / 14 | |
| nnp_acsf.F |
|
94.7 % | 625 / 660 | 100.0 % | 15 / 15 | |
| input_cp2k_poisson.F |
|
100.0 % | 435 / 435 | 100.0 % | 15 / 15 | |
| input_cp2k_atom.F |
|
100.0 % | 447 / 447 | 100.0 % | 15 / 15 | |
| topology_generate_util.F |
|
94.0 % | 1002 / 1066 | 100.0 % | 15 / 15 | |
| semi_empirical_int_utils.F |
|
98.3 % | 1192 / 1213 | 100.0 % | 15 / 15 | |
| topology_amber.F |
|
96.5 % | 866 / 897 | 100.0 % | 16 / 16 | |
| mp2_ri_2c.F |
|
95.1 % | 601 / 632 | 100.0 % | 16 / 16 | |
| mixed_cdft_methods.F |
|
82.1 % | 1790 / 2180 | 100.0 % | 16 / 16 | |
| qmmm_init.F |
|
95.2 % | 594 / 624 | 100.0 % | 16 / 16 | |
| input_cp2k_thermostats.F |
|
97.7 % | 251 / 257 | 100.0 % | 16 / 16 | |
| header.F |
|
100.0 % | 242 / 242 | 100.0 % | 17 / 17 | |
| semi_empirical_par_utils.F |
|
97.9 % | 425 / 434 | 100.0 % | 17 / 17 | |
| qs_dftb_utils.F |
|
95.6 % | 351 / 367 | 100.0 % | 18 / 18 | |
| input_cp2k_properties_dft.F |
|
99.9 % | 851 / 852 | 100.0 % | 19 / 19 | |
| pao_methods.F |
|
98.0 % | 335 / 342 | 100.0 % | 19 / 19 | |
| energy_corrections.F |
|
78.9 % | 1180 / 1495 | 100.0 % | 20 / 20 | |
| input_cp2k_mp2.F |
|
100.0 % | 687 / 687 | 100.0 % | 22 / 22 | |
| qs_ot.F |
|
94.1 % | 570 / 606 | 100.0 % | 23 / 23 | |
| qs_scf_post_gpw.F |
|
88.4 % | 1345 / 1521 | 100.0 % | 23 / 23 | |
| force_fields_all.F |
|
92.7 % | 1518 / 1638 | 100.0 % | 25 / 25 | |
| input_cp2k_subsys.F |
|
100.0 % | 849 / 849 | 100.0 % | 28 / 28 | |
| admm_methods.F |
|
95.6 % | 1629 / 1704 | 100.0 % | 32 / 32 | |
| input_cp2k_colvar.F |
|
100.0 % | 822 / 822 | 100.0 % | 32 / 32 | |
| post_scf_bandstructure_utils.F |
|
95.5 % | 1113 / 1165 | 100.0 % | 33 / 33 | |
| input_cp2k_mm.F |
|
100.0 % | 1065 / 1065 | 100.0 % | 39 / 39 | |
| rpa_gw.F |
|
93.7 % | 2288 / 2443 | 100.0 % | 50 / 50 | |
|
| Generated by: LCOV version 1.15 |
