| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | pao_main.F | 72 SUBROUTINE pao_init(qs_env, ls_scf_env) argument
73 TYPE(qs_environment_type), POINTER :: qs_env local
106 SUBROUTINE pao_optimization_start(qs_env, ls_scf_env) argument
107 TYPE(qs_environment_type), POINTER :: qs_env local
194 SUBROUTINE pao_update(qs_env, ls_scf_env, pao_is_done) argument
195 TYPE(qs_environment_type), POINTER :: qs_env local
327 SUBROUTINE pao_post_scf(qs_env, ls_scf_env, pao_is_done) argument
328 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_linres_module.F | 118 TYPE(qs_environment_type), POINTER :: qs_env local
155 SUBROUTINE linres_calculation_low(qs_env) argument
157 TYPE(qs_environment_type), POINTER :: qs_env local
252 SUBROUTINE linres_init(lr_section, p_env, qs_env) argument
256 TYPE(qs_environment_type), POINTER :: qs_env local
390 …SUBROUTINE nmr_epr_linres(linres_control, qs_env, p_env, dft_control, nmr_present, epr_present, io… argument
393 TYPE(qs_environment_type), POINTER :: qs_env local
501 SUBROUTINE issc_linres(linres_control, qs_env, p_env, dft_control) argument
504 TYPE(qs_environment_type), POINTER :: qs_env local
557 SUBROUTINE polar_linres(qs_env, p_env) argument
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| H A D | optimize_dmfet_potential.F | 91 TYPE(qs_environment_type), POINTER :: qs_env local
109 SUBROUTINE prepare_dmfet_opt(qs_env, opt_dmfet, opt_dmfet_section) argument
110 TYPE(qs_environment_type), POINTER :: qs_env local
210 SUBROUTINE build_full_dm(qs_env, dm, open_shell, open_shell_embed, dm_beta) argument
211 TYPE(qs_environment_type), POINTER :: qs_env local
266 SUBROUTINE check_dmfet(opt_dmfet, qs_env) argument
268 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | pao_methods.F | 93 SUBROUTINE pao_init_kinds(pao, qs_env) argument
169 SUBROUTINE pao_build_orthogonalizer(pao, qs_env) argument
247 SUBROUTINE pao_build_selector(pao, qs_env) argument
314 SUBROUTINE pao_build_diag_distribution(pao, qs_env) argument
355 SUBROUTINE pao_build_matrix_X(pao, qs_env) argument
399 SUBROUTINE pao_build_core_hamiltonian(pao, qs_env) argument
557 SUBROUTINE pao_read_preopt_dm(pao, qs_env) argument
612 SUBROUTINE pao_rebuild_S(qs_env, ls_scf_env) argument
638 SUBROUTINE pao_dm_trs4(qs_env, ls_scf_env) argument
1039 SUBROUTINE pao_store_P(qs_env, ls_scf_env) argument
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| H A D | qmmm_image_charge.F | 103 qmmm_env, qs_env) argument
108 TYPE(qs_environment_type), POINTER :: qs_env local
158 qs_env) argument
163 TYPE(qs_environment_type), POINTER :: qs_env local
215 qs_env) argument
459 qs_env) argument
579 SUBROUTINE conditional_calc_image_matrix(qs_env, qmmm_env) argument
879 qs_env) argument
998 SUBROUTINE write_image_matrix(image_matrix, qs_env) argument
1133 SUBROUTINE print_gradients_image_atoms(forces, qs_env) argument
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| H A D | qs_update_s_mstruct.F | 63 SUBROUTINE qs_env_update_s_mstruct(qs_env) argument
64 TYPE(qs_environment_type), POINTER :: qs_env local
156 SUBROUTINE qs_create_task_list(qs_env) argument
157 TYPE(qs_environment_type), POINTER :: qs_env local
264 SUBROUTINE qs_env_rebuild_rho(qs_env, rebuild_ao, rebuild_grids) argument
265 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | pao_param.F | 62 SUBROUTINE pao_update_AB(pao, qs_env, ls_mstruct, penalty) argument
64 TYPE(qs_environment_type), POINTER :: qs_env local
124 SUBROUTINE pao_param_init(pao, qs_env) argument
126 TYPE(qs_environment_type), POINTER :: qs_env local
185 SUBROUTINE pao_param_count(pao, qs_env, ikind, nparams) argument
187 TYPE(qs_environment_type), POINTER :: qs_env local
218 SUBROUTINE pao_param_initial_guess(pao, qs_env) argument
220 TYPE(qs_environment_type), POINTER :: qs_env local
266 SUBROUTINE pao_calc_U(pao, qs_env, matrix_M, matrix_G, penalty, forces) argument
268 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_ks_qmmm_methods.F | 59 SUBROUTINE ks_qmmm_env_rebuild(qs_env, qmmm_env) argument
60 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env local
87 SUBROUTINE qs_ks_qmmm_create(ks_qmmm_env, qs_env, qmmm_env) argument
89 TYPE(qs_environment_type), POINTER :: qs_env local
154 SUBROUTINE qmmm_calculate_energy(qs_env, rho, v_qmmm, qmmm_energy) argument
155 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_tddfpt_module.F | 65 SUBROUTINE tddfpt_calculation(qs_env) argument
67 TYPE(qs_environment_type), POINTER :: qs_env local
124 SUBROUTINE orbital_eigenvalue_correction(qs_env) argument
126 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_scf_initialization.F | 132 TYPE(qs_environment_type), POINTER :: qs_env local
192 SUBROUTINE qs_scf_env_init_basic(qs_env, scf_env) argument
193 TYPE(qs_environment_type), POINTER :: qs_env local
232 SUBROUTINE qs_scf_ensure_scf_env(qs_env, scf_env) argument
233 TYPE(qs_environment_type), POINTER :: qs_env local
310 TYPE(qs_environment_type), POINTER :: qs_env local
393 SUBROUTINE qs_scf_ensure_mixing_store(qs_env, scf_env) argument
394 TYPE(qs_environment_type), POINTER :: qs_env local
422 SUBROUTINE qs_scf_ensure_work_matrices(qs_env, scf_env) argument
424 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_energy_init.F | 86 SUBROUTINE qs_energies_init(qs_env, calc_forces) argument
87 TYPE(qs_environment_type), POINTER :: qs_env local
154 SUBROUTINE qs_energies_init_kg(qs_env) argument
155 TYPE(qs_environment_type), POINTER :: qs_env local
248 SUBROUTINE qs_energies_init_hamiltonians(qs_env, calc_forces, molecule_only) argument
249 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_p_env_methods.F | 117 SUBROUTINE p_env_create(p_env, qs_env, kpp1_env, p1_option, & argument
121 TYPE(qs_environment_type), POINTER :: qs_env local
305 SUBROUTINE p_env_check_i_alloc(p_env, qs_env) argument
307 TYPE(qs_environment_type), POINTER :: qs_env local
360 SUBROUTINE p_env_psi0_changed(p_env, qs_env, psi0, Hrho_psi0d) argument
363 TYPE(qs_environment_type), POINTER :: qs_env local
576 SUBROUTINE p_op_l1(p_env, qs_env, v, res) argument
616 SUBROUTINE p_op_l1_spin(p_env, qs_env, spin, v, res) argument
687 SUBROUTINE p_op_l2(p_env, qs_env, p1, res, alpha, beta) argument
770 SUBROUTINE p_preortho(p_env, qs_env, v, n_cols) argument
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| H A D | qs_scf_loop_utils.F | 123 SUBROUTINE qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, & argument
125 TYPE(qs_environment_type), POINTER :: qs_env local
262 SUBROUTINE qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step) argument
263 TYPE(qs_environment_type), POINTER :: qs_env local
358 TYPE(qs_environment_type), POINTER :: qs_env local
464 TYPE(qs_environment_type), POINTER :: qs_env local
505 TYPE(qs_environment_type), POINTER :: qs_env local
597 SUBROUTINE qs_scf_rho_update(rho, qs_env, scf_env, ks_env, mix_rho) argument
599 TYPE(qs_environment_type), POINTER :: qs_env local
630 SUBROUTINE qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit) argument
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | pao_main.F | 72 SUBROUTINE pao_init(qs_env, ls_scf_env) argument
73 TYPE(qs_environment_type), POINTER :: qs_env local
106 SUBROUTINE pao_optimization_start(qs_env, ls_scf_env) argument
107 TYPE(qs_environment_type), POINTER :: qs_env local
194 SUBROUTINE pao_update(qs_env, ls_scf_env, pao_is_done) argument
195 TYPE(qs_environment_type), POINTER :: qs_env local
327 SUBROUTINE pao_post_scf(qs_env, ls_scf_env, pao_is_done) argument
328 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_linres_module.F | 118 TYPE(qs_environment_type), POINTER :: qs_env local
155 SUBROUTINE linres_calculation_low(qs_env) argument
157 TYPE(qs_environment_type), POINTER :: qs_env local
252 SUBROUTINE linres_init(lr_section, p_env, qs_env) argument
256 TYPE(qs_environment_type), POINTER :: qs_env local
390 …SUBROUTINE nmr_epr_linres(linres_control, qs_env, p_env, dft_control, nmr_present, epr_present, io… argument
393 TYPE(qs_environment_type), POINTER :: qs_env local
501 SUBROUTINE issc_linres(linres_control, qs_env, p_env, dft_control) argument
504 TYPE(qs_environment_type), POINTER :: qs_env local
557 SUBROUTINE polar_linres(qs_env, p_env) argument
[all …]
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| H A D | optimize_dmfet_potential.F | 91 TYPE(qs_environment_type), POINTER :: qs_env local
109 SUBROUTINE prepare_dmfet_opt(qs_env, opt_dmfet, opt_dmfet_section) argument
110 TYPE(qs_environment_type), POINTER :: qs_env local
210 SUBROUTINE build_full_dm(qs_env, dm, open_shell, open_shell_embed, dm_beta) argument
211 TYPE(qs_environment_type), POINTER :: qs_env local
266 SUBROUTINE check_dmfet(opt_dmfet, qs_env) argument
268 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | pao_methods.F | 93 SUBROUTINE pao_init_kinds(pao, qs_env) argument
169 SUBROUTINE pao_build_orthogonalizer(pao, qs_env) argument
247 SUBROUTINE pao_build_selector(pao, qs_env) argument
314 SUBROUTINE pao_build_diag_distribution(pao, qs_env) argument
355 SUBROUTINE pao_build_matrix_X(pao, qs_env) argument
399 SUBROUTINE pao_build_core_hamiltonian(pao, qs_env) argument
557 SUBROUTINE pao_read_preopt_dm(pao, qs_env) argument
612 SUBROUTINE pao_rebuild_S(qs_env, ls_scf_env) argument
638 SUBROUTINE pao_dm_trs4(qs_env, ls_scf_env) argument
1039 SUBROUTINE pao_store_P(qs_env, ls_scf_env) argument
[all …]
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| H A D | qmmm_image_charge.F | 103 qmmm_env, qs_env) argument
108 TYPE(qs_environment_type), POINTER :: qs_env local
158 qs_env) argument
163 TYPE(qs_environment_type), POINTER :: qs_env local
215 qs_env) argument
464 qs_env) argument
590 SUBROUTINE conditional_calc_image_matrix(qs_env, qmmm_env) argument
890 qs_env) argument
1009 SUBROUTINE write_image_matrix(image_matrix, qs_env) argument
1144 SUBROUTINE print_gradients_image_atoms(forces, qs_env) argument
[all …]
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| H A D | qs_update_s_mstruct.F | 63 SUBROUTINE qs_env_update_s_mstruct(qs_env) argument
64 TYPE(qs_environment_type), POINTER :: qs_env local
156 SUBROUTINE qs_create_task_list(qs_env) argument
157 TYPE(qs_environment_type), POINTER :: qs_env local
264 SUBROUTINE qs_env_rebuild_rho(qs_env, rebuild_ao, rebuild_grids) argument
265 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | pao_param.F | 62 SUBROUTINE pao_update_AB(pao, qs_env, ls_mstruct, penalty) argument
64 TYPE(qs_environment_type), POINTER :: qs_env local
124 SUBROUTINE pao_param_init(pao, qs_env) argument
126 TYPE(qs_environment_type), POINTER :: qs_env local
185 SUBROUTINE pao_param_count(pao, qs_env, ikind, nparams) argument
187 TYPE(qs_environment_type), POINTER :: qs_env local
218 SUBROUTINE pao_param_initial_guess(pao, qs_env) argument
220 TYPE(qs_environment_type), POINTER :: qs_env local
266 SUBROUTINE pao_calc_U(pao, qs_env, matrix_M, matrix_G, penalty, forces) argument
268 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_ks_qmmm_methods.F | 59 SUBROUTINE ks_qmmm_env_rebuild(qs_env, qmmm_env) argument
60 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env local
87 SUBROUTINE qs_ks_qmmm_create(ks_qmmm_env, qs_env, qmmm_env) argument
89 TYPE(qs_environment_type), POINTER :: qs_env local
154 SUBROUTINE qmmm_calculate_energy(qs_env, rho, v_qmmm, qmmm_energy) argument
155 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_tddfpt_module.F | 65 SUBROUTINE tddfpt_calculation(qs_env) argument
67 TYPE(qs_environment_type), POINTER :: qs_env local
124 SUBROUTINE orbital_eigenvalue_correction(qs_env) argument
126 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_scf_initialization.F | 132 TYPE(qs_environment_type), POINTER :: qs_env local
192 SUBROUTINE qs_scf_env_init_basic(qs_env, scf_env) argument
193 TYPE(qs_environment_type), POINTER :: qs_env local
232 SUBROUTINE qs_scf_ensure_scf_env(qs_env, scf_env) argument
233 TYPE(qs_environment_type), POINTER :: qs_env local
310 TYPE(qs_environment_type), POINTER :: qs_env local
393 SUBROUTINE qs_scf_ensure_mixing_store(qs_env, scf_env) argument
394 TYPE(qs_environment_type), POINTER :: qs_env local
422 SUBROUTINE qs_scf_ensure_work_matrices(qs_env, scf_env) argument
424 TYPE(qs_environment_type), POINTER :: qs_env local
[all …]
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| H A D | qs_energy_init.F | 86 SUBROUTINE qs_energies_init(qs_env, calc_forces) argument
87 TYPE(qs_environment_type), POINTER :: qs_env local
154 SUBROUTINE qs_energies_init_kg(qs_env) argument
155 TYPE(qs_environment_type), POINTER :: qs_env local
248 SUBROUTINE qs_energies_init_hamiltonians(qs_env, calc_forces, molecule_only) argument
249 TYPE(qs_environment_type), POINTER :: qs_env local
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| H A D | qs_scf_loop_utils.F | 123 SUBROUTINE qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, & argument
125 TYPE(qs_environment_type), POINTER :: qs_env local
296 SUBROUTINE qs_scf_new_mos_kp(qs_env, scf_env, scf_control, diis_step) argument
297 TYPE(qs_environment_type), POINTER :: qs_env local
392 TYPE(qs_environment_type), POINTER :: qs_env local
498 TYPE(qs_environment_type), POINTER :: qs_env local
539 TYPE(qs_environment_type), POINTER :: qs_env local
631 SUBROUTINE qs_scf_rho_update(rho, qs_env, scf_env, ks_env, mix_rho) argument
633 TYPE(qs_environment_type), POINTER :: qs_env local
664 SUBROUTINE qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit) argument
[all …]
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