/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_environment_types.F | 891 NULLIFY (qs_env%mos) 916 NULLIFY (qs_env%oce) 942 NULLIFY (qs_env%rtp) 952 qs_env%ref_count = 1 977 qs_env%sim_step = 0 1362 ALLOCATE (qs_env) 1380 qs_env%ref_count = qs_env%ref_count + 1 1400 qs_env%ref_count = qs_env%ref_count - 1 1454 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce) 1590 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs) [all …]
|
H A D | qs_energy_init.F | 176 CALL get_qs_env(qs_env=qs_env, molecule_set=molecule_set, natom=natom) 299 CALL build_se_core_matrix(qs_env=qs_env, para_env=para_env, & 303 CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env, energy=energy) 306 CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, & 308 CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, & 312 CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, & 314 CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env, energy=energy) 318 CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.FALSE.) 331 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env) 334 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env) [all …]
|
H A D | qs_update_s_mstruct.F | 79 CALL get_qs_env(qs_env, & 86 qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot 108 qs_env%qs_charges%total_rho_core_rspace, qs_env) 135 CALL cp_ddapc_init(qs_env) 141 CALL qs_env_rebuild_rho(qs_env=qs_env) 228 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets)) 290 CALL qs_rho_rebuild(rho, qs_env=qs_env, & 294 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, & 298 CALL qs_rho_rebuild(rho_aux_fit, qs_env=qs_env, & 301 CALL qs_rho_rebuild(rho_aux_fit_buffer, qs_env=qs_env, & [all …]
|
H A D | qs_linres_module.F | 122 NULLIFY (qs_env) 129 CALL force_env_get(force_env, qs_env=qs_env) 131 qs_env => force_env%qmmm_env%qs_env 136 qs_env%linres_run = .TRUE. 190 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, & 279 CALL set_qs_env(qs_env=qs_env, linres_control=linres_control) 281 CALL get_qs_env(qs_env=qs_env, linres_control=linres_control, & 302 CALL qs_rho_update_rho(rho, qs_env=qs_env) 564 CALL polar_env_init(qs_env) 567 CALL polar_polar(qs_env) [all …]
|
H A D | qs_core_hamiltonian.F | 198 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control) 249 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env) 253 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb) 257 CALL get_qs_env(qs_env=qs_env, rho=rho) 344 CALL get_qs_env(qs_env=qs_env, matrix_h_kp=matrix_h) 384 CALL get_qs_env(qs_env=qs_env, sap_oce=sap_oce) 387 CALL get_qs_env(qs_env=qs_env, oce=oce) 423 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env) 483 IF (calculate_forces) CALL get_qs_env(qs_env=qs_env, force=force) 485 CALL get_qs_env(qs_env=qs_env, virial=virial) [all …]
|
H A D | qs_wf_history_methods.F | 566 CALL qs_rho_update_rho(rho, qs_env=qs_env) 616 CALL qs_rho_update_rho(rho, qs_env=qs_env) 648 CALL qs_rho_update_rho(rho, qs_env=qs_env) 692 CALL qs_rho_update_rho(rho, qs_env=qs_env) 738 CALL qs_rho_update_rho(rho, qs_env=qs_env) 798 CALL qs_rho_update_rho(rho, qs_env=qs_env) 858 CALL qs_rho_update_rho(rho, qs_env=qs_env) 936 CALL qs_rho_update_rho(rho, qs_env=qs_env) 1018 qs_env=qs_env, dt=dt) 1140 CALL set_qs_env(qs_env=qs_env, & [all …]
|
H A D | qs_energy.F | 71 CALL qs_env_rebuild_pw_env(qs_env) 73 CALL get_qs_env(qs_env=qs_env, run_rtp=run_rtp) 77 CALL qs_energies_init(qs_env, my_calc_forces) 78 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, energy=energy) 82 CALL ls_scf(qs_env=qs_env) 84 CALL almo_entry_scf(qs_env=qs_env, calc_forces=my_calc_forces) 86 CALL scf(qs_env=qs_env) 89 CALL qs_energies_mp2(qs_env, my_calc_forces) 108 IF (ASSOCIATED(qs_env%mp2_env)) THEN 117 CALL qs_energies_properties(qs_env) [all …]
|
H A D | cp_ddapc.F | 119 CALL get_qs_env(qs_env, & 183 qs_env=qs_env, calculate_forces=.FALSE.) 196 qs_env=qs_env, calculate_forces=.FALSE.) 271 CALL get_qs_env(qs_env=qs_env, & 293 CALL get_ddapc(qs_env, & 302 CALL get_ddapc(qs_env, & 329 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_qm, & 333 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_mm, & 390 CALL get_qs_env(qs_env=qs_env, & 409 CALL get_ddapc(qs_env, & [all …]
|
H A D | qmmm_image_charge.F | 306 CALL get_qs_env(qs_env=qs_env, & 374 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env) 380 CALL get_qs_env(qs_env=qs_env, & 498 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env) 504 CALL get_qs_env(qs_env=qs_env, & 602 ipiv=qs_env%ipiv, qs_env=qs_env, qmmm_env=qmmm_env) 936 qs_env=qs_env) 989 CALL get_qs_env(qs_env=qs_env, & 1167 CALL get_qs_env(qs_env=qs_env, input=input) 1222 CALL get_qs_env(qs_env=qs_env, input=input) [all …]
|
H A D | qs_scf_initialization.F | 324 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints) 403 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control) 444 CALL get_qs_env(qs_env=qs_env, & 584 CALL get_qs_env(qs_env=qs_env, & 687 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints) 1069 CALL scf_env_initial_rho_setup(scf_env, qs_env=qs_env, & 1077 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp) 1081 qs_env=qs_env) 1089 CALL conditional_calc_image_matrix(qs_env=qs_env, & 1144 qs_env=qs_env, dt=1.0_dp, & [all …]
|
H A D | pao_main.F | 72 SUBROUTINE pao_init(qs_env, ls_scf_env) argument 88 CALL get_qs_env(qs_env=qs_env, input=input, matrix_s=matrix_s) 93 CALL pao_init_kinds(pao, qs_env) 96 CALL pao_ml_init(pao, qs_env) 121 CALL get_qs_env(qs_env=qs_env, & 137 CALL pao_build_selector(pao, qs_env) 142 CALL pao_param_init(pao, qs_env) 151 CALL pao_ml_predict(pao, qs_env) 157 CALL pao_ml_predict(pao, qs_env) 291 …CALL external_control(should_stop, "PAO", start_time=qs_env%start_time, target_time=qs_env%target_… [all …]
|
H A D | qs_force.F | 252 CALL plus_u(qs_env=qs_env, matrix_w=matrix_w) 285 CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, & 290 CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, & 306 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env) 331 CALL qs_rho_update_rho(rho, qs_env=qs_env) 341 CALL qs_rho_update_rho(rho, qs_env=qs_env) 348 CALL qs_rho_update_rho(rho, qs_env=qs_env) 364 CALL get_qs_env(qs_env=qs_env, & 389 CALL get_qs_env(qs_env=qs_env, force=force) 406 CALL get_qs_env(qs_env=qs_env, virial=virial, energy=energy) [all …]
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_environment_types.F | 871 NULLIFY (qs_env%mos) 895 NULLIFY (qs_env%oce) 920 NULLIFY (qs_env%rtp) 930 qs_env%ref_count = 1 955 qs_env%sim_step = 0 1317 ALLOCATE (qs_env) 1335 qs_env%ref_count = qs_env%ref_count + 1 1355 qs_env%ref_count = qs_env%ref_count - 1 1403 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce) 1536 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs) [all …]
|
H A D | qs_energy_init.F | 176 CALL get_qs_env(qs_env=qs_env, molecule_set=molecule_set, natom=natom) 299 CALL build_se_core_matrix(qs_env=qs_env, para_env=para_env, & 303 CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env, energy=energy) 306 CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, & 308 CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, & 312 CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, & 314 CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env, energy=energy) 318 CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.FALSE.) 331 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env) 334 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env) [all …]
|
H A D | qs_update_s_mstruct.F | 79 CALL get_qs_env(qs_env, & 86 qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot 108 qs_env%qs_charges%total_rho_core_rspace, qs_env) 135 CALL cp_ddapc_init(qs_env) 141 CALL qs_env_rebuild_rho(qs_env=qs_env) 228 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets)) 290 CALL qs_rho_rebuild(rho, qs_env=qs_env, & 294 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, & 298 CALL qs_rho_rebuild(rho_aux_fit, qs_env=qs_env, & 301 CALL qs_rho_rebuild(rho_aux_fit_buffer, qs_env=qs_env, & [all …]
|
H A D | qs_linres_module.F | 122 NULLIFY (qs_env) 129 CALL force_env_get(force_env, qs_env=qs_env) 131 qs_env => force_env%qmmm_env%qs_env 136 qs_env%linres_run = .TRUE. 190 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, & 279 CALL set_qs_env(qs_env=qs_env, linres_control=linres_control) 281 CALL get_qs_env(qs_env=qs_env, linres_control=linres_control, & 302 CALL qs_rho_update_rho(rho, qs_env=qs_env) 564 CALL polar_env_init(qs_env) 567 CALL polar_polar(qs_env) [all …]
|
H A D | qs_core_hamiltonian.F | 198 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control) 249 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env) 253 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb) 257 CALL get_qs_env(qs_env=qs_env, rho=rho) 346 CALL get_qs_env(qs_env=qs_env, matrix_h_kp=matrix_h) 386 CALL get_qs_env(qs_env=qs_env, sap_oce=sap_oce) 389 CALL get_qs_env(qs_env=qs_env, oce=oce) 425 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env) 485 IF (calculate_forces) CALL get_qs_env(qs_env=qs_env, force=force) 487 CALL get_qs_env(qs_env=qs_env, virial=virial) [all …]
|
H A D | qs_wf_history_methods.F | 566 CALL qs_rho_update_rho(rho, qs_env=qs_env) 616 CALL qs_rho_update_rho(rho, qs_env=qs_env) 648 CALL qs_rho_update_rho(rho, qs_env=qs_env) 692 CALL qs_rho_update_rho(rho, qs_env=qs_env) 738 CALL qs_rho_update_rho(rho, qs_env=qs_env) 798 CALL qs_rho_update_rho(rho, qs_env=qs_env) 858 CALL qs_rho_update_rho(rho, qs_env=qs_env) 936 CALL qs_rho_update_rho(rho, qs_env=qs_env) 1018 qs_env=qs_env, dt=dt) 1140 CALL set_qs_env(qs_env=qs_env, & [all …]
|
H A D | cp_ddapc.F | 119 CALL get_qs_env(qs_env, & 183 qs_env=qs_env, calculate_forces=.FALSE.) 196 qs_env=qs_env, calculate_forces=.FALSE.) 271 CALL get_qs_env(qs_env=qs_env, & 293 CALL get_ddapc(qs_env, & 302 CALL get_ddapc(qs_env, & 329 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_qm, & 333 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_mm, & 390 CALL get_qs_env(qs_env=qs_env, & 409 CALL get_ddapc(qs_env, & [all …]
|
H A D | qmmm_image_charge.F | 306 CALL get_qs_env(qs_env=qs_env, & 374 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env) 380 CALL get_qs_env(qs_env=qs_env, & 493 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env) 499 CALL get_qs_env(qs_env=qs_env, & 591 ipiv=qs_env%ipiv, qs_env=qs_env, qmmm_env=qmmm_env) 596 ipiv=qs_env%ipiv, qs_env=qs_env, qmmm_env=qmmm_env) 925 qs_env=qs_env) 978 CALL get_qs_env(qs_env=qs_env, & 1156 CALL get_qs_env(qs_env=qs_env, input=input) [all …]
|
H A D | qs_energy.F | 71 CALL qs_env_rebuild_pw_env(qs_env) 73 CALL get_qs_env(qs_env=qs_env, run_rtp=run_rtp) 77 CALL qs_energies_init(qs_env, my_calc_forces) 78 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, energy=energy) 82 CALL ls_scf(qs_env=qs_env) 84 CALL almo_entry_scf(qs_env=qs_env, calc_forces=my_calc_forces) 86 CALL scf(qs_env=qs_env) 89 CALL qs_energies_mp2(qs_env, my_calc_forces) 105 IF (ASSOCIATED(qs_env%mp2_env)) THEN 111 CALL qs_energies_properties(qs_env) [all …]
|
H A D | qs_scf_initialization.F | 324 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints) 403 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control) 444 CALL get_qs_env(qs_env=qs_env, & 583 CALL get_qs_env(qs_env=qs_env, & 663 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints) 1045 CALL scf_env_initial_rho_setup(scf_env, qs_env=qs_env, & 1053 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp) 1057 qs_env=qs_env) 1065 CALL conditional_calc_image_matrix(qs_env=qs_env, & 1120 qs_env=qs_env, dt=1.0_dp, & [all …]
|
H A D | pao_main.F | 72 SUBROUTINE pao_init(qs_env, ls_scf_env) argument 88 CALL get_qs_env(qs_env=qs_env, input=input, matrix_s=matrix_s) 93 CALL pao_init_kinds(pao, qs_env) 96 CALL pao_ml_init(pao, qs_env) 121 CALL get_qs_env(qs_env=qs_env, & 137 CALL pao_build_selector(pao, qs_env) 142 CALL pao_param_init(pao, qs_env) 151 CALL pao_ml_predict(pao, qs_env) 157 CALL pao_ml_predict(pao, qs_env) 291 …CALL external_control(should_stop, "PAO", start_time=qs_env%start_time, target_time=qs_env%target_… [all …]
|
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | rt_propagation.F | 116 CALL force_env_get(force_env=force_env, qs_env=qs_env, globenv=globenv) 125 CALL get_qs_env(qs_env=qs_env, rtp=rtp, input=input) 198 CALL get_qs_env(qs_env, & 291 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, rtp=rtp, energy=energy) 411 qs_env%sim_step = 0 417 qs_env%run_rtp = .TRUE. 418 ALLOCATE (qs_env%rtp) 420 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, & 449 ALLOCATE (qs_env%rtp) 451 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, & [all …]
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | rt_propagation.F | 117 CALL force_env_get(force_env=force_env, qs_env=qs_env, globenv=globenv) 126 CALL get_qs_env(qs_env=qs_env, rtp=rtp, input=input) 200 CALL get_qs_env(qs_env, & 293 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, rtp=rtp, energy=energy) 413 qs_env%sim_step = 0 419 qs_env%run_rtp = .TRUE. 420 ALLOCATE (qs_env%rtp) 422 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, & 451 ALLOCATE (qs_env%rtp) 453 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, & [all …]
|