! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! MODULE qes_reset_module ! ! Auto-generated code: don't edit or at least don't commit changes ! ! Quantum Espresso XSD namespace: http://www.quantum-espresso.org/ns/qes/qes-1.0 ! USE qes_types_module ! IMPLICIT NONE ! PRIVATE ! PUBLIC qes_reset ! INTERFACE qes_reset MODULE PROCEDURE qes_reset_espresso MODULE PROCEDURE qes_reset_general_info MODULE PROCEDURE qes_reset_parallel_info MODULE PROCEDURE qes_reset_input MODULE PROCEDURE qes_reset_step MODULE PROCEDURE qes_reset_output MODULE PROCEDURE qes_reset_timing MODULE PROCEDURE qes_reset_clock MODULE PROCEDURE qes_reset_control_variables MODULE PROCEDURE qes_reset_xml_format MODULE PROCEDURE qes_reset_creator MODULE PROCEDURE qes_reset_created MODULE PROCEDURE qes_reset_atomic_species MODULE PROCEDURE qes_reset_species MODULE PROCEDURE qes_reset_atomic_structure MODULE PROCEDURE qes_reset_atomic_positions MODULE PROCEDURE qes_reset_atom MODULE PROCEDURE qes_reset_wyckoff_positions MODULE PROCEDURE qes_reset_cell MODULE PROCEDURE qes_reset_dft MODULE PROCEDURE qes_reset_hybrid MODULE PROCEDURE qes_reset_qpoint_grid MODULE PROCEDURE qes_reset_dftU MODULE PROCEDURE qes_reset_HubbardCommon MODULE PROCEDURE qes_reset_HubbardInterSpecieV MODULE PROCEDURE qes_reset_SiteMoment MODULE PROCEDURE qes_reset_HubbardJ MODULE PROCEDURE qes_reset_SitMag MODULE PROCEDURE qes_reset_starting_ns MODULE PROCEDURE qes_reset_Hubbard_ns MODULE PROCEDURE qes_reset_HubbardBack MODULE PROCEDURE qes_reset_vdW MODULE PROCEDURE qes_reset_spin MODULE PROCEDURE qes_reset_bands MODULE PROCEDURE qes_reset_smearing MODULE PROCEDURE qes_reset_occupations MODULE PROCEDURE qes_reset_basis MODULE PROCEDURE qes_reset_basis_set MODULE PROCEDURE qes_reset_basisSetItem MODULE PROCEDURE qes_reset_reciprocal_lattice MODULE PROCEDURE qes_reset_electron_control MODULE PROCEDURE qes_reset_fcp MODULE PROCEDURE qes_reset_rism MODULE PROCEDURE qes_reset_solute MODULE PROCEDURE qes_reset_solvent MODULE PROCEDURE qes_reset_k_points_IBZ MODULE PROCEDURE qes_reset_monkhorst_pack MODULE PROCEDURE qes_reset_k_point MODULE PROCEDURE qes_reset_ion_control MODULE PROCEDURE qes_reset_bfgs MODULE PROCEDURE qes_reset_md MODULE PROCEDURE qes_reset_cell_control MODULE PROCEDURE qes_reset_symmetry_flags MODULE PROCEDURE qes_reset_boundary_conditions MODULE PROCEDURE qes_reset_esm MODULE PROCEDURE qes_reset_gcscf MODULE PROCEDURE qes_reset_solvents MODULE PROCEDURE qes_reset_ekin_functional MODULE PROCEDURE qes_reset_spin_constraints MODULE PROCEDURE qes_reset_electric_field MODULE PROCEDURE qes_reset_gate_settings MODULE PROCEDURE qes_reset_atomic_constraints MODULE PROCEDURE qes_reset_atomic_constraint MODULE PROCEDURE qes_reset_inputOccupations MODULE PROCEDURE qes_reset_outputElectricField MODULE PROCEDURE qes_reset_BerryPhaseOutput MODULE PROCEDURE qes_reset_dipoleOutput MODULE PROCEDURE qes_reset_finiteFieldOut MODULE PROCEDURE qes_reset_polarization MODULE PROCEDURE qes_reset_ionicPolarization MODULE PROCEDURE qes_reset_electronicPolarization MODULE PROCEDURE qes_reset_phase MODULE PROCEDURE qes_reset_gateInfo MODULE PROCEDURE qes_reset_convergence_info MODULE PROCEDURE qes_reset_scf_conv MODULE PROCEDURE qes_reset_opt_conv MODULE PROCEDURE qes_reset_algorithmic_info MODULE PROCEDURE qes_reset_symmetries MODULE PROCEDURE qes_reset_symmetry MODULE PROCEDURE qes_reset_equivalent_atoms MODULE PROCEDURE qes_reset_info MODULE PROCEDURE qes_reset_outputPBC MODULE PROCEDURE qes_reset_magnetization MODULE PROCEDURE qes_reset_total_energy MODULE PROCEDURE qes_reset_band_structure MODULE PROCEDURE qes_reset_ks_energies MODULE PROCEDURE qes_reset_closed MODULE PROCEDURE qes_reset_cpstatus MODULE PROCEDURE qes_reset_cpnumstep MODULE PROCEDURE qes_reset_cptimesteps MODULE PROCEDURE qes_reset_cpstep MODULE PROCEDURE qes_reset_cp_ionPos MODULE PROCEDURE qes_reset_cp_ionsNose MODULE PROCEDURE qes_reset_cp_elecNose MODULE PROCEDURE qes_reset_cp_cell MODULE PROCEDURE qes_reset_cp_cellNose MODULE PROCEDURE qes_reset_scalmags MODULE PROCEDURE qes_reset_d3mags MODULE PROCEDURE qes_reset_vector MODULE PROCEDURE qes_reset_integerVector MODULE PROCEDURE qes_reset_matrix MODULE PROCEDURE qes_reset_integerMatrix MODULE PROCEDURE qes_reset_scalarQuantity MODULE PROCEDURE qes_reset_rism3d MODULE PROCEDURE qes_reset_rismlaue END INTERFACE qes_reset ! CONTAINS ! ! SUBROUTINE qes_reset_espresso(obj) ! IMPLICIT NONE TYPE(espresso_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (obj%general_info_ispresent) & CALL qes_reset_general_info(obj%general_info) obj%general_info_ispresent = .FALSE. IF (obj%parallel_info_ispresent) & CALL qes_reset_parallel_info(obj%parallel_info) obj%parallel_info_ispresent = .FALSE. IF (obj%input_ispresent) & CALL qes_reset_input(obj%input) obj%input_ispresent = .FALSE. IF (obj%step_ispresent) THEN IF (ALLOCATED(obj%step)) THEN DO i=1, SIZE(obj%step) CALL qes_reset_step(obj%step(i)) ENDDO DEALLOCATE(obj%step) ENDIF obj%ndim_step = 0 obj%step_ispresent = .FALSE. ENDIF IF (obj%output_ispresent) & CALL qes_reset_output(obj%output) obj%output_ispresent = .FALSE. IF (obj%STATUS_ispresent) & CALL qes_reset_cpstatus(obj%STATUS) obj%STATUS_ispresent = .FALSE. IF (obj%TIMESTEPS_ispresent) & CALL qes_reset_cptimesteps(obj%TIMESTEPS) obj%TIMESTEPS_ispresent = .FALSE. obj%exit_status_ispresent = .FALSE. obj%cputime_ispresent = .FALSE. IF (obj%timing_info_ispresent) & CALL qes_reset_timing(obj%timing_info) obj%timing_info_ispresent = .FALSE. IF (obj%closed_ispresent) & CALL qes_reset_closed(obj%closed) obj%closed_ispresent = .FALSE. obj%Units_ispresent = .FALSE. ! END SUBROUTINE qes_reset_espresso ! ! SUBROUTINE qes_reset_general_info(obj) ! IMPLICIT NONE TYPE(general_info_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_xml_format(obj%xml_format) CALL qes_reset_creator(obj%creator) CALL qes_reset_created(obj%created) ! END SUBROUTINE qes_reset_general_info ! ! SUBROUTINE qes_reset_parallel_info(obj) ! IMPLICIT NONE TYPE(parallel_info_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_parallel_info ! ! SUBROUTINE qes_reset_input(obj) ! IMPLICIT NONE TYPE(input_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_control_variables(obj%control_variables) CALL qes_reset_atomic_species(obj%atomic_species) CALL qes_reset_atomic_structure(obj%atomic_structure) CALL qes_reset_dft(obj%dft) CALL qes_reset_spin(obj%spin) CALL qes_reset_bands(obj%bands) CALL qes_reset_basis(obj%basis) CALL qes_reset_electron_control(obj%electron_control) CALL qes_reset_k_points_IBZ(obj%k_points_IBZ) CALL qes_reset_ion_control(obj%ion_control) CALL qes_reset_cell_control(obj%cell_control) IF (obj%symmetry_flags_ispresent) & CALL qes_reset_symmetry_flags(obj%symmetry_flags) obj%symmetry_flags_ispresent = .FALSE. IF (obj%boundary_conditions_ispresent) & CALL qes_reset_boundary_conditions(obj%boundary_conditions) obj%boundary_conditions_ispresent = .FALSE. IF (obj%fcp_settings_ispresent) & CALL qes_reset_fcp(obj%fcp_settings) obj%fcp_settings_ispresent = .FALSE. IF (obj%rism_settings_ispresent) & CALL qes_reset_rism(obj%rism_settings) obj%rism_settings_ispresent = .FALSE. IF (obj%solvents_ispresent) & CALL qes_reset_solvents(obj%solvents) obj%solvents_ispresent = .FALSE. IF (obj%ekin_functional_ispresent) & CALL qes_reset_ekin_functional(obj%ekin_functional) obj%ekin_functional_ispresent = .FALSE. IF (obj%external_atomic_forces_ispresent) & CALL qes_reset_matrix(obj%external_atomic_forces) obj%external_atomic_forces_ispresent = .FALSE. IF (obj%free_positions_ispresent) & CALL qes_reset_integerMatrix(obj%free_positions) obj%free_positions_ispresent = .FALSE. IF (obj%starting_atomic_velocities_ispresent) & CALL qes_reset_matrix(obj%starting_atomic_velocities) obj%starting_atomic_velocities_ispresent = .FALSE. IF (obj%electric_field_ispresent) & CALL qes_reset_electric_field(obj%electric_field) obj%electric_field_ispresent = .FALSE. IF (obj%atomic_constraints_ispresent) & CALL qes_reset_atomic_constraints(obj%atomic_constraints) obj%atomic_constraints_ispresent = .FALSE. IF (obj%spin_constraints_ispresent) & CALL qes_reset_spin_constraints(obj%spin_constraints) obj%spin_constraints_ispresent = .FALSE. ! END SUBROUTINE qes_reset_input ! ! SUBROUTINE qes_reset_step(obj) ! IMPLICIT NONE TYPE(step_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_scf_conv(obj%scf_conv) CALL qes_reset_atomic_structure(obj%atomic_structure) CALL qes_reset_total_energy(obj%total_energy) CALL qes_reset_matrix(obj%forces) IF (obj%stress_ispresent) & CALL qes_reset_matrix(obj%stress) obj%stress_ispresent = .FALSE. obj%fcp_force_ispresent = .FALSE. obj%fcp_tot_charge_ispresent = .FALSE. obj%n_step_ispresent = .FALSE. ! END SUBROUTINE qes_reset_step ! ! SUBROUTINE qes_reset_output(obj) ! IMPLICIT NONE TYPE(output_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (obj%convergence_info_ispresent) & CALL qes_reset_convergence_info(obj%convergence_info) obj%convergence_info_ispresent = .FALSE. CALL qes_reset_algorithmic_info(obj%algorithmic_info) CALL qes_reset_atomic_species(obj%atomic_species) CALL qes_reset_atomic_structure(obj%atomic_structure) IF (obj%symmetries_ispresent) & CALL qes_reset_symmetries(obj%symmetries) obj%symmetries_ispresent = .FALSE. CALL qes_reset_basis_set(obj%basis_set) CALL qes_reset_dft(obj%dft) IF (obj%boundary_conditions_ispresent) & CALL qes_reset_outputPBC(obj%boundary_conditions) obj%boundary_conditions_ispresent = .FALSE. IF (obj%magnetization_ispresent) & CALL qes_reset_magnetization(obj%magnetization) obj%magnetization_ispresent = .FALSE. CALL qes_reset_total_energy(obj%total_energy) CALL qes_reset_band_structure(obj%band_structure) IF (obj%forces_ispresent) & CALL qes_reset_matrix(obj%forces) obj%forces_ispresent = .FALSE. IF (obj%stress_ispresent) & CALL qes_reset_matrix(obj%stress) obj%stress_ispresent = .FALSE. IF (obj%electric_field_ispresent) & CALL qes_reset_outputElectricField(obj%electric_field) obj%electric_field_ispresent = .FALSE. obj%fcp_force_ispresent = .FALSE. obj%fcp_tot_charge_ispresent = .FALSE. IF (obj%rism3d_ispresent) & CALL qes_reset_rism3d(obj%rism3d) obj%rism3d_ispresent = .FALSE. IF (obj%rismlaue_ispresent) & CALL qes_reset_rismlaue(obj%rismlaue) obj%rismlaue_ispresent = .FALSE. ! END SUBROUTINE qes_reset_output ! ! SUBROUTINE qes_reset_timing(obj) ! IMPLICIT NONE TYPE(timing_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_clock(obj%total) IF (obj%partial_ispresent) THEN IF (ALLOCATED(obj%partial)) THEN DO i=1, SIZE(obj%partial) CALL qes_reset_clock(obj%partial(i)) ENDDO DEALLOCATE(obj%partial) ENDIF obj%ndim_partial = 0 obj%partial_ispresent = .FALSE. ENDIF ! END SUBROUTINE qes_reset_timing ! ! SUBROUTINE qes_reset_clock(obj) ! IMPLICIT NONE TYPE(clock_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%calls_ispresent = .FALSE. ! END SUBROUTINE qes_reset_clock ! ! SUBROUTINE qes_reset_control_variables(obj) ! IMPLICIT NONE TYPE(control_variables_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%nstep_ispresent = .FALSE. ! END SUBROUTINE qes_reset_control_variables ! ! SUBROUTINE qes_reset_xml_format(obj) ! IMPLICIT NONE TYPE(xml_format_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%NAME_ispresent = .FALSE. obj%VERSION_ispresent = .FALSE. ! END SUBROUTINE qes_reset_xml_format ! ! SUBROUTINE qes_reset_creator(obj) ! IMPLICIT NONE TYPE(creator_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%NAME_ispresent = .FALSE. obj%VERSION_ispresent = .FALSE. ! END SUBROUTINE qes_reset_creator ! ! SUBROUTINE qes_reset_created(obj) ! IMPLICIT NONE TYPE(created_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%DATE_ispresent = .FALSE. obj%TIME_ispresent = .FALSE. ! END SUBROUTINE qes_reset_created ! ! SUBROUTINE qes_reset_atomic_species(obj) ! IMPLICIT NONE TYPE(atomic_species_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%species)) THEN DO i=1, SIZE(obj%species) CALL qes_reset_species(obj%species(i)) ENDDO DEALLOCATE(obj%species) ENDIF obj%ndim_species = 0 obj%ntyp_ispresent = .FALSE. obj%pseudo_dir_ispresent = .FALSE. ! END SUBROUTINE qes_reset_atomic_species ! ! SUBROUTINE qes_reset_species(obj) ! IMPLICIT NONE TYPE(species_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%mass_ispresent = .FALSE. obj%starting_magnetization_ispresent = .FALSE. obj%spin_teta_ispresent = .FALSE. obj%spin_phi_ispresent = .FALSE. obj%name_ispresent = .FALSE. ! END SUBROUTINE qes_reset_species ! ! SUBROUTINE qes_reset_atomic_structure(obj) ! IMPLICIT NONE TYPE(atomic_structure_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (obj%atomic_positions_ispresent) & CALL qes_reset_atomic_positions(obj%atomic_positions) obj%atomic_positions_ispresent = .FALSE. IF (obj%wyckoff_positions_ispresent) & CALL qes_reset_wyckoff_positions(obj%wyckoff_positions) obj%wyckoff_positions_ispresent = .FALSE. IF (obj%crystal_positions_ispresent) & CALL qes_reset_atomic_positions(obj%crystal_positions) obj%crystal_positions_ispresent = .FALSE. CALL qes_reset_cell(obj%cell) obj%nat_ispresent = .FALSE. obj%alat_ispresent = .FALSE. obj%bravais_index_ispresent = .FALSE. obj%alternative_axes_ispresent = .FALSE. ! END SUBROUTINE qes_reset_atomic_structure ! ! SUBROUTINE qes_reset_atomic_positions(obj) ! IMPLICIT NONE TYPE(atomic_positions_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%atom)) THEN DO i=1, SIZE(obj%atom) CALL qes_reset_atom(obj%atom(i)) ENDDO DEALLOCATE(obj%atom) ENDIF obj%ndim_atom = 0 ! END SUBROUTINE qes_reset_atomic_positions ! ! SUBROUTINE qes_reset_atom(obj) ! IMPLICIT NONE TYPE(atom_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%name_ispresent = .FALSE. obj%position_ispresent = .FALSE. obj%index_ispresent = .FALSE. ! END SUBROUTINE qes_reset_atom ! ! SUBROUTINE qes_reset_wyckoff_positions(obj) ! IMPLICIT NONE TYPE(wyckoff_positions_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%atom)) THEN DO i=1, SIZE(obj%atom) CALL qes_reset_atom(obj%atom(i)) ENDDO DEALLOCATE(obj%atom) ENDIF obj%ndim_atom = 0 obj%space_group_ispresent = .FALSE. obj%more_options_ispresent = .FALSE. ! END SUBROUTINE qes_reset_wyckoff_positions ! ! SUBROUTINE qes_reset_cell(obj) ! IMPLICIT NONE TYPE(cell_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_cell ! ! SUBROUTINE qes_reset_dft(obj) ! IMPLICIT NONE TYPE(dft_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (obj%hybrid_ispresent) & CALL qes_reset_hybrid(obj%hybrid) obj%hybrid_ispresent = .FALSE. IF (obj%dftU_ispresent) & CALL qes_reset_dftU(obj%dftU) obj%dftU_ispresent = .FALSE. IF (obj%vdW_ispresent) & CALL qes_reset_vdW(obj%vdW) obj%vdW_ispresent = .FALSE. ! END SUBROUTINE qes_reset_dft ! ! SUBROUTINE qes_reset_hybrid(obj) ! IMPLICIT NONE TYPE(hybrid_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (obj%qpoint_grid_ispresent) & CALL qes_reset_qpoint_grid(obj%qpoint_grid) obj%qpoint_grid_ispresent = .FALSE. obj%ecutfock_ispresent = .FALSE. obj%exx_fraction_ispresent = .FALSE. obj%screening_parameter_ispresent = .FALSE. obj%exxdiv_treatment_ispresent = .FALSE. obj%x_gamma_extrapolation_ispresent = .FALSE. obj%ecutvcut_ispresent = .FALSE. obj%localization_threshold_ispresent = .FALSE. ! END SUBROUTINE qes_reset_hybrid ! ! SUBROUTINE qes_reset_qpoint_grid(obj) ! IMPLICIT NONE TYPE(qpoint_grid_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%nqx1_ispresent = .FALSE. obj%nqx2_ispresent = .FALSE. obj%nqx3_ispresent = .FALSE. ! END SUBROUTINE qes_reset_qpoint_grid ! ! SUBROUTINE qes_reset_dftU(obj) ! IMPLICIT NONE TYPE(dftU_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%lda_plus_u_kind_ispresent = .FALSE. IF (obj%Hubbard_U_ispresent) THEN IF (ALLOCATED(obj%Hubbard_U)) THEN DO i=1, SIZE(obj%Hubbard_U) CALL qes_reset_HubbardCommon(obj%Hubbard_U(i)) ENDDO DEALLOCATE(obj%Hubbard_U) ENDIF obj%ndim_Hubbard_U = 0 obj%Hubbard_U_ispresent = .FALSE. ENDIF IF (obj%Hubbard_J0_ispresent) THEN IF (ALLOCATED(obj%Hubbard_J0)) THEN DO i=1, SIZE(obj%Hubbard_J0) CALL qes_reset_HubbardCommon(obj%Hubbard_J0(i)) ENDDO DEALLOCATE(obj%Hubbard_J0) ENDIF obj%ndim_Hubbard_J0 = 0 obj%Hubbard_J0_ispresent = .FALSE. ENDIF IF (obj%Hubbard_alpha_ispresent) THEN IF (ALLOCATED(obj%Hubbard_alpha)) THEN DO i=1, SIZE(obj%Hubbard_alpha) CALL qes_reset_HubbardCommon(obj%Hubbard_alpha(i)) ENDDO DEALLOCATE(obj%Hubbard_alpha) ENDIF obj%ndim_Hubbard_alpha = 0 obj%Hubbard_alpha_ispresent = .FALSE. ENDIF IF (obj%Hubbard_beta_ispresent) THEN IF (ALLOCATED(obj%Hubbard_beta)) THEN DO i=1, SIZE(obj%Hubbard_beta) CALL qes_reset_HubbardCommon(obj%Hubbard_beta(i)) ENDDO DEALLOCATE(obj%Hubbard_beta) ENDIF obj%ndim_Hubbard_beta = 0 obj%Hubbard_beta_ispresent = .FALSE. ENDIF IF (obj%Hubbard_J_ispresent) THEN IF (ALLOCATED(obj%Hubbard_J)) THEN DO i=1, SIZE(obj%Hubbard_J) CALL qes_reset_HubbardJ(obj%Hubbard_J(i)) ENDDO DEALLOCATE(obj%Hubbard_J) ENDIF obj%ndim_Hubbard_J = 0 obj%Hubbard_J_ispresent = .FALSE. ENDIF IF (obj%starting_ns_ispresent) THEN IF (ALLOCATED(obj%starting_ns)) THEN DO i=1, SIZE(obj%starting_ns) CALL qes_reset_starting_ns(obj%starting_ns(i)) ENDDO DEALLOCATE(obj%starting_ns) ENDIF obj%ndim_starting_ns = 0 obj%starting_ns_ispresent = .FALSE. ENDIF IF (obj%Hubbard_V_ispresent) THEN IF (ALLOCATED(obj%Hubbard_V)) THEN DO i=1, SIZE(obj%Hubbard_V) CALL qes_reset_HubbardInterSpecieV(obj%Hubbard_V(i)) ENDDO DEALLOCATE(obj%Hubbard_V) ENDIF obj%ndim_Hubbard_V = 0 obj%Hubbard_V_ispresent = .FALSE. ENDIF IF (obj%Hubbard_ns_ispresent) THEN IF (ALLOCATED(obj%Hubbard_ns)) THEN DO i=1, SIZE(obj%Hubbard_ns) CALL qes_reset_Hubbard_ns(obj%Hubbard_ns(i)) ENDDO DEALLOCATE(obj%Hubbard_ns) ENDIF obj%ndim_Hubbard_ns = 0 obj%Hubbard_ns_ispresent = .FALSE. ENDIF obj%U_projection_type_ispresent = .FALSE. IF (obj%Hubbard_back_ispresent) THEN IF (ALLOCATED(obj%Hubbard_back)) THEN DO i=1, SIZE(obj%Hubbard_back) CALL qes_reset_HubbardBack(obj%Hubbard_back(i)) ENDDO DEALLOCATE(obj%Hubbard_back) ENDIF obj%ndim_Hubbard_back = 0 obj%Hubbard_back_ispresent = .FALSE. ENDIF IF (obj%Hubbard_alpha_back_ispresent) THEN IF (ALLOCATED(obj%Hubbard_alpha_back)) THEN DO i=1, SIZE(obj%Hubbard_alpha_back) CALL qes_reset_HubbardCommon(obj%Hubbard_alpha_back(i)) ENDDO DEALLOCATE(obj%Hubbard_alpha_back) ENDIF obj%ndim_Hubbard_alpha_back = 0 obj%Hubbard_alpha_back_ispresent = .FALSE. ENDIF IF (obj%Hubbard_ns_nc_ispresent) THEN IF (ALLOCATED(obj%Hubbard_ns_nc)) THEN DO i=1, SIZE(obj%Hubbard_ns_nc) CALL qes_reset_Hubbard_ns(obj%Hubbard_ns_nc(i)) ENDDO DEALLOCATE(obj%Hubbard_ns_nc) ENDIF obj%ndim_Hubbard_ns_nc = 0 obj%Hubbard_ns_nc_ispresent = .FALSE. ENDIF ! END SUBROUTINE qes_reset_dftU ! ! SUBROUTINE qes_reset_HubbardCommon(obj) ! IMPLICIT NONE TYPE(HubbardCommon_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%specie_ispresent = .FALSE. obj%label_ispresent = .FALSE. ! END SUBROUTINE qes_reset_HubbardCommon ! ! SUBROUTINE qes_reset_HubbardInterSpecieV(obj) ! IMPLICIT NONE TYPE(HubbardInterSpecieV_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%label1_ispresent = .FALSE. obj%label2_ispresent = .FALSE. ! END SUBROUTINE qes_reset_HubbardInterSpecieV ! ! SUBROUTINE qes_reset_SiteMoment(obj) ! IMPLICIT NONE TYPE(SiteMoment_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%species_ispresent = .FALSE. obj%atom_ispresent = .FALSE. obj%charge_ispresent = .FALSE. ! END SUBROUTINE qes_reset_SiteMoment ! ! SUBROUTINE qes_reset_HubbardJ(obj) ! IMPLICIT NONE TYPE(HubbardJ_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%specie_ispresent = .FALSE. obj%label_ispresent = .FALSE. ! END SUBROUTINE qes_reset_HubbardJ ! ! SUBROUTINE qes_reset_SitMag(obj) ! IMPLICIT NONE TYPE(SitMag_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%species_ispresent = .FALSE. obj%atom_ispresent = .FALSE. obj%charge_ispresent = .FALSE. ! END SUBROUTINE qes_reset_SitMag ! ! SUBROUTINE qes_reset_starting_ns(obj) ! IMPLICIT NONE TYPE(starting_ns_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%starting_ns)) THEN DEALLOCATE(obj%starting_ns) ENDIF obj%size = 0 obj%specie_ispresent = .FALSE. obj%label_ispresent = .FALSE. obj%spin_ispresent = .FALSE. ! END SUBROUTINE qes_reset_starting_ns ! ! SUBROUTINE qes_reset_Hubbard_ns(obj) ! IMPLICIT NONE TYPE(Hubbard_ns_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%Hubbard_ns)) THEN DEALLOCATE(obj%Hubbard_ns) ENDIF IF (ALLOCATED(obj%dims)) THEN DEALLOCATE(obj%dims) ENDIF obj%rank = 0 obj%order = 'F' obj%order_ispresent = .FALSE. obj%specie_ispresent = .FALSE. obj%label_ispresent = .FALSE. obj%spin_ispresent = .FALSE. obj%index_ispresent = .FALSE. ! END SUBROUTINE qes_reset_Hubbard_ns ! ! SUBROUTINE qes_reset_HubbardBack(obj) ! IMPLICIT NONE TYPE(HubbardBack_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%n3_number_ispresent = .FALSE. obj%l3_number_ispresent = .FALSE. obj%species_ispresent = .FALSE. ! END SUBROUTINE qes_reset_HubbardBack ! ! SUBROUTINE qes_reset_vdW(obj) ! IMPLICIT NONE TYPE(vdW_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%vdw_corr_ispresent = .FALSE. obj%dftd3_version_ispresent = .FALSE. obj%dftd3_threebody_ispresent = .FALSE. obj%non_local_term_ispresent = .FALSE. obj%functional_ispresent = .FALSE. obj%total_energy_term_ispresent = .FALSE. obj%london_s6_ispresent = .FALSE. obj%ts_vdw_econv_thr_ispresent = .FALSE. obj%ts_vdw_isolated_ispresent = .FALSE. obj%london_rcut_ispresent = .FALSE. obj%xdm_a1_ispresent = .FALSE. obj%xdm_a2_ispresent = .FALSE. IF (obj%london_c6_ispresent) THEN IF (ALLOCATED(obj%london_c6)) THEN DO i=1, SIZE(obj%london_c6) CALL qes_reset_HubbardCommon(obj%london_c6(i)) ENDDO DEALLOCATE(obj%london_c6) ENDIF obj%ndim_london_c6 = 0 obj%london_c6_ispresent = .FALSE. ENDIF ! END SUBROUTINE qes_reset_vdW ! ! SUBROUTINE qes_reset_spin(obj) ! IMPLICIT NONE TYPE(spin_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_spin ! ! SUBROUTINE qes_reset_bands(obj) ! IMPLICIT NONE TYPE(bands_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%nbnd_ispresent = .FALSE. IF (obj%smearing_ispresent) & CALL qes_reset_smearing(obj%smearing) obj%smearing_ispresent = .FALSE. obj%tot_charge_ispresent = .FALSE. obj%tot_magnetization_ispresent = .FALSE. CALL qes_reset_occupations(obj%occupations) IF (obj%inputOccupations_ispresent) THEN IF (ALLOCATED(obj%inputOccupations)) THEN DO i=1, SIZE(obj%inputOccupations) CALL qes_reset_inputOccupations(obj%inputOccupations(i)) ENDDO DEALLOCATE(obj%inputOccupations) ENDIF obj%ndim_inputOccupations = 0 obj%inputOccupations_ispresent = .FALSE. ENDIF ! END SUBROUTINE qes_reset_bands ! ! SUBROUTINE qes_reset_smearing(obj) ! IMPLICIT NONE TYPE(smearing_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%degauss_ispresent = .FALSE. ! END SUBROUTINE qes_reset_smearing ! ! SUBROUTINE qes_reset_occupations(obj) ! IMPLICIT NONE TYPE(occupations_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%spin_ispresent = .FALSE. ! END SUBROUTINE qes_reset_occupations ! ! SUBROUTINE qes_reset_basis(obj) ! IMPLICIT NONE TYPE(basis_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%gamma_only_ispresent = .FALSE. obj%ecutrho_ispresent = .FALSE. IF (obj%fft_grid_ispresent) & CALL qes_reset_basisSetItem(obj%fft_grid) obj%fft_grid_ispresent = .FALSE. IF (obj%fft_smooth_ispresent) & CALL qes_reset_basisSetItem(obj%fft_smooth) obj%fft_smooth_ispresent = .FALSE. IF (obj%fft_box_ispresent) & CALL qes_reset_basisSetItem(obj%fft_box) obj%fft_box_ispresent = .FALSE. ! END SUBROUTINE qes_reset_basis ! ! SUBROUTINE qes_reset_basis_set(obj) ! IMPLICIT NONE TYPE(basis_set_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%gamma_only_ispresent = .FALSE. obj%ecutrho_ispresent = .FALSE. CALL qes_reset_basisSetItem(obj%fft_grid) IF (obj%fft_smooth_ispresent) & CALL qes_reset_basisSetItem(obj%fft_smooth) obj%fft_smooth_ispresent = .FALSE. IF (obj%fft_box_ispresent) & CALL qes_reset_basisSetItem(obj%fft_box) obj%fft_box_ispresent = .FALSE. obj%ngms_ispresent = .FALSE. CALL qes_reset_reciprocal_lattice(obj%reciprocal_lattice) ! END SUBROUTINE qes_reset_basis_set ! ! SUBROUTINE qes_reset_basisSetItem(obj) ! IMPLICIT NONE TYPE(basisSetItem_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%nr1_ispresent = .FALSE. obj%nr2_ispresent = .FALSE. obj%nr3_ispresent = .FALSE. ! END SUBROUTINE qes_reset_basisSetItem ! ! SUBROUTINE qes_reset_reciprocal_lattice(obj) ! IMPLICIT NONE TYPE(reciprocal_lattice_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_reciprocal_lattice ! ! SUBROUTINE qes_reset_electron_control(obj) ! IMPLICIT NONE TYPE(electron_control_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%real_space_q_ispresent = .FALSE. obj%real_space_beta_ispresent = .FALSE. obj%diago_cg_maxiter_ispresent = .FALSE. obj%diago_ppcg_maxiter_ispresent = .FALSE. obj%diago_david_ndim_ispresent = .FALSE. obj%diago_rmm_ndim_ispresent = .FALSE. obj%diago_gs_nblock_ispresent = .FALSE. obj%diago_rmm_conv_ispresent = .FALSE. ! END SUBROUTINE qes_reset_electron_control ! ! SUBROUTINE qes_reset_fcp(obj) ! IMPLICIT NONE TYPE(fcp_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%fcp_mu_ispresent = .FALSE. obj%fcp_dynamics_ispresent = .FALSE. obj%fcp_conv_thr_ispresent = .FALSE. obj%fcp_ndiis_ispresent = .FALSE. obj%fcp_rdiis_ispresent = .FALSE. obj%fcp_mass_ispresent = .FALSE. obj%fcp_velocity_ispresent = .FALSE. obj%fcp_temperature_ispresent = .FALSE. obj%fcp_tempw_ispresent = .FALSE. obj%fcp_tolp_ispresent = .FALSE. obj%fcp_delta_t_ispresent = .FALSE. obj%fcp_nraise_ispresent = .FALSE. obj%freeze_all_atoms_ispresent = .FALSE. ! END SUBROUTINE qes_reset_fcp ! ! SUBROUTINE qes_reset_rism(obj) ! IMPLICIT NONE TYPE(rism_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%solute)) THEN DO i=1, SIZE(obj%solute) CALL qes_reset_solute(obj%solute(i)) ENDDO DEALLOCATE(obj%solute) ENDIF obj%ndim_solute = 0 obj%closure_ispresent = .FALSE. obj%tempv_ispresent = .FALSE. obj%ecutsolv_ispresent = .FALSE. obj%rmax_lj_ispresent = .FALSE. obj%rmax1d_ispresent = .FALSE. obj%starting1d_ispresent = .FALSE. obj%starting3d_ispresent = .FALSE. obj%smear1d_ispresent = .FALSE. obj%smear3d_ispresent = .FALSE. obj%rism1d_maxstep_ispresent = .FALSE. obj%rism3d_maxstep_ispresent = .FALSE. obj%rism1d_conv_thr_ispresent = .FALSE. obj%rism3d_conv_thr_ispresent = .FALSE. obj%mdiis1d_size_ispresent = .FALSE. obj%mdiis3d_size_ispresent = .FALSE. obj%mdiis1d_step_ispresent = .FALSE. obj%mdiis3d_step_ispresent = .FALSE. obj%rism1d_bond_width_ispresent = .FALSE. obj%rism1d_dielectric_ispresent = .FALSE. obj%rism1d_molesize_ispresent = .FALSE. obj%rism1d_nproc_ispresent = .FALSE. obj%rism1d_nproc_switch_ispresent = .FALSE. obj%rism3d_conv_level_ispresent = .FALSE. obj%rism3d_planar_average_ispresent = .FALSE. obj%laue_nfit_ispresent = .FALSE. obj%laue_expand_right_ispresent = .FALSE. obj%laue_expand_left_ispresent = .FALSE. obj%laue_starting_right_ispresent = .FALSE. obj%laue_starting_left_ispresent = .FALSE. obj%laue_buffer_right_ispresent = .FALSE. obj%laue_buffer_right_solu_ispresent = .FALSE. obj%laue_buffer_right_solv_ispresent = .FALSE. obj%laue_buffer_left_ispresent = .FALSE. obj%laue_buffer_left_solu_ispresent = .FALSE. obj%laue_buffer_left_solv_ispresent = .FALSE. obj%laue_both_hands_ispresent = .FALSE. obj%laue_reference_ispresent = .FALSE. obj%laue_wall_ispresent = .FALSE. obj%laue_wall_z_ispresent = .FALSE. obj%laue_wall_rho_ispresent = .FALSE. obj%laue_wall_epsilon_ispresent = .FALSE. obj%laue_wall_sigma_ispresent = .FALSE. obj%laue_wall_lj6_ispresent = .FALSE. ! END SUBROUTINE qes_reset_rism ! ! SUBROUTINE qes_reset_solute(obj) ! IMPLICIT NONE TYPE(solute_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_solute ! ! SUBROUTINE qes_reset_solvent(obj) ! IMPLICIT NONE TYPE(solvent_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%density2_ispresent = .FALSE. obj%unit_ispresent = .FALSE. ! END SUBROUTINE qes_reset_solvent ! ! SUBROUTINE qes_reset_k_points_IBZ(obj) ! IMPLICIT NONE TYPE(k_points_IBZ_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (obj%monkhorst_pack_ispresent) & CALL qes_reset_monkhorst_pack(obj%monkhorst_pack) obj%monkhorst_pack_ispresent = .FALSE. obj%nk_ispresent = .FALSE. IF (obj%k_point_ispresent) THEN IF (ALLOCATED(obj%k_point)) THEN DO i=1, SIZE(obj%k_point) CALL qes_reset_k_point(obj%k_point(i)) ENDDO DEALLOCATE(obj%k_point) ENDIF obj%ndim_k_point = 0 obj%k_point_ispresent = .FALSE. ENDIF ! END SUBROUTINE qes_reset_k_points_IBZ ! ! SUBROUTINE qes_reset_monkhorst_pack(obj) ! IMPLICIT NONE TYPE(monkhorst_pack_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%nk1_ispresent = .FALSE. obj%nk2_ispresent = .FALSE. obj%nk3_ispresent = .FALSE. obj%k1_ispresent = .FALSE. obj%k2_ispresent = .FALSE. obj%k3_ispresent = .FALSE. ! END SUBROUTINE qes_reset_monkhorst_pack ! ! SUBROUTINE qes_reset_k_point(obj) ! IMPLICIT NONE TYPE(k_point_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%weight_ispresent = .FALSE. obj%label_ispresent = .FALSE. ! END SUBROUTINE qes_reset_k_point ! ! SUBROUTINE qes_reset_ion_control(obj) ! IMPLICIT NONE TYPE(ion_control_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%upscale_ispresent = .FALSE. obj%remove_rigid_rot_ispresent = .FALSE. obj%refold_pos_ispresent = .FALSE. IF (obj%bfgs_ispresent) & CALL qes_reset_bfgs(obj%bfgs) obj%bfgs_ispresent = .FALSE. IF (obj%md_ispresent) & CALL qes_reset_md(obj%md) obj%md_ispresent = .FALSE. ! END SUBROUTINE qes_reset_ion_control ! ! SUBROUTINE qes_reset_bfgs(obj) ! IMPLICIT NONE TYPE(bfgs_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_bfgs ! ! SUBROUTINE qes_reset_md(obj) ! IMPLICIT NONE TYPE(md_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_md ! ! SUBROUTINE qes_reset_cell_control(obj) ! IMPLICIT NONE TYPE(cell_control_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%wmass_ispresent = .FALSE. obj%cell_factor_ispresent = .FALSE. obj%cell_do_free_ispresent = .FALSE. obj%fix_volume_ispresent = .FALSE. obj%fix_area_ispresent = .FALSE. obj%isotropic_ispresent = .FALSE. IF (obj%free_cell_ispresent) & CALL qes_reset_integerMatrix(obj%free_cell) obj%free_cell_ispresent = .FALSE. ! END SUBROUTINE qes_reset_cell_control ! ! SUBROUTINE qes_reset_symmetry_flags(obj) ! IMPLICIT NONE TYPE(symmetry_flags_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_symmetry_flags ! ! SUBROUTINE qes_reset_boundary_conditions(obj) ! IMPLICIT NONE TYPE(boundary_conditions_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (obj%esm_ispresent) & CALL qes_reset_esm(obj%esm) obj%esm_ispresent = .FALSE. IF (obj%gcscf_ispresent) & CALL qes_reset_gcscf(obj%gcscf) obj%gcscf_ispresent = .FALSE. ! END SUBROUTINE qes_reset_boundary_conditions ! ! SUBROUTINE qes_reset_esm(obj) ! IMPLICIT NONE TYPE(esm_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%nfit_ispresent = .FALSE. obj%w_ispresent = .FALSE. obj%efield_ispresent = .FALSE. obj%a_ispresent = .FALSE. obj%zb_ispresent = .FALSE. obj%debug_ispresent = .FALSE. obj%debug_gpmax_ispresent = .FALSE. ! END SUBROUTINE qes_reset_esm ! ! SUBROUTINE qes_reset_gcscf(obj) ! IMPLICIT NONE TYPE(gcscf_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%ignore_mun_ispresent = .FALSE. obj%mu_ispresent = .FALSE. obj%conv_thr_ispresent = .FALSE. obj%gk_ispresent = .FALSE. obj%gh_ispresent = .FALSE. obj%beta_ispresent = .FALSE. ! END SUBROUTINE qes_reset_gcscf ! ! SUBROUTINE qes_reset_solvents(obj) ! IMPLICIT NONE TYPE(solvents_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%solvent)) THEN DO i=1, SIZE(obj%solvent) CALL qes_reset_solvent(obj%solvent(i)) ENDDO DEALLOCATE(obj%solvent) ENDIF obj%ndim_solvent = 0 ! END SUBROUTINE qes_reset_solvents ! ! SUBROUTINE qes_reset_ekin_functional(obj) ! IMPLICIT NONE TYPE(ekin_functional_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_ekin_functional ! ! SUBROUTINE qes_reset_spin_constraints(obj) ! IMPLICIT NONE TYPE(spin_constraints_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%target_magnetization_ispresent = .FALSE. ! END SUBROUTINE qes_reset_spin_constraints ! ! SUBROUTINE qes_reset_electric_field(obj) ! IMPLICIT NONE TYPE(electric_field_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%dipole_correction_ispresent = .FALSE. IF (obj%gate_settings_ispresent) & CALL qes_reset_gate_settings(obj%gate_settings) obj%gate_settings_ispresent = .FALSE. obj%electric_field_direction_ispresent = .FALSE. obj%potential_max_position_ispresent = .FALSE. obj%potential_decrease_width_ispresent = .FALSE. obj%electric_field_amplitude_ispresent = .FALSE. obj%electric_field_vector_ispresent = .FALSE. obj%nk_per_string_ispresent = .FALSE. obj%n_berry_cycles_ispresent = .FALSE. ! END SUBROUTINE qes_reset_electric_field ! ! SUBROUTINE qes_reset_gate_settings(obj) ! IMPLICIT NONE TYPE(gate_settings_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%zgate_ispresent = .FALSE. obj%relaxz_ispresent = .FALSE. obj%block_ispresent = .FALSE. obj%block_1_ispresent = .FALSE. obj%block_2_ispresent = .FALSE. obj%block_height_ispresent = .FALSE. ! END SUBROUTINE qes_reset_gate_settings ! ! SUBROUTINE qes_reset_atomic_constraints(obj) ! IMPLICIT NONE TYPE(atomic_constraints_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%atomic_constraint)) THEN DO i=1, SIZE(obj%atomic_constraint) CALL qes_reset_atomic_constraint(obj%atomic_constraint(i)) ENDDO DEALLOCATE(obj%atomic_constraint) ENDIF obj%ndim_atomic_constraint = 0 ! END SUBROUTINE qes_reset_atomic_constraints ! ! SUBROUTINE qes_reset_atomic_constraint(obj) ! IMPLICIT NONE TYPE(atomic_constraint_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_atomic_constraint ! ! SUBROUTINE qes_reset_inputOccupations(obj) ! IMPLICIT NONE TYPE(inputOccupations_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%inputOccupations)) THEN DEALLOCATE(obj%inputOccupations) ENDIF obj%size = 0 obj%ispin_ispresent = .FALSE. obj%spin_factor_ispresent = .FALSE. ! END SUBROUTINE qes_reset_inputOccupations ! ! SUBROUTINE qes_reset_outputElectricField(obj) ! IMPLICIT NONE TYPE(outputElectricField_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (obj%BerryPhase_ispresent) & CALL qes_reset_BerryPhaseOutput(obj%BerryPhase) obj%BerryPhase_ispresent = .FALSE. IF (obj%finiteElectricFieldInfo_ispresent) & CALL qes_reset_finiteFieldOut(obj%finiteElectricFieldInfo) obj%finiteElectricFieldInfo_ispresent = .FALSE. IF (obj%dipoleInfo_ispresent) & CALL qes_reset_dipoleOutput(obj%dipoleInfo) obj%dipoleInfo_ispresent = .FALSE. IF (obj%gateInfo_ispresent) & CALL qes_reset_gateInfo(obj%gateInfo) obj%gateInfo_ispresent = .FALSE. ! END SUBROUTINE qes_reset_outputElectricField ! ! SUBROUTINE qes_reset_BerryPhaseOutput(obj) ! IMPLICIT NONE TYPE(BerryPhaseOutput_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_polarization(obj%totalPolarization) CALL qes_reset_phase(obj%totalPhase) IF (ALLOCATED(obj%ionicPolarization)) THEN DO i=1, SIZE(obj%ionicPolarization) CALL qes_reset_ionicPolarization(obj%ionicPolarization(i)) ENDDO DEALLOCATE(obj%ionicPolarization) ENDIF obj%ndim_ionicPolarization = 0 IF (ALLOCATED(obj%electronicPolarization)) THEN DO i=1, SIZE(obj%electronicPolarization) CALL qes_reset_electronicPolarization(obj%electronicPolarization(i)) ENDDO DEALLOCATE(obj%electronicPolarization) ENDIF obj%ndim_electronicPolarization = 0 ! END SUBROUTINE qes_reset_BerryPhaseOutput ! ! SUBROUTINE qes_reset_dipoleOutput(obj) ! IMPLICIT NONE TYPE(dipoleOutput_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_scalarQuantity(obj%dipole) CALL qes_reset_scalarQuantity(obj%ion_dipole) CALL qes_reset_scalarQuantity(obj%elec_dipole) CALL qes_reset_scalarQuantity(obj%dipoleField) CALL qes_reset_scalarQuantity(obj%potentialAmp) CALL qes_reset_scalarQuantity(obj%totalLength) ! END SUBROUTINE qes_reset_dipoleOutput ! ! SUBROUTINE qes_reset_finiteFieldOut(obj) ! IMPLICIT NONE TYPE(finiteFieldOut_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_finiteFieldOut ! ! SUBROUTINE qes_reset_polarization(obj) ! IMPLICIT NONE TYPE(polarization_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_scalarQuantity(obj%polarization) ! END SUBROUTINE qes_reset_polarization ! ! SUBROUTINE qes_reset_ionicPolarization(obj) ! IMPLICIT NONE TYPE(ionicPolarization_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_atom(obj%ion) CALL qes_reset_phase(obj%phase) ! END SUBROUTINE qes_reset_ionicPolarization ! ! SUBROUTINE qes_reset_electronicPolarization(obj) ! IMPLICIT NONE TYPE(electronicPolarization_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_k_point(obj%firstKeyPoint) obj%spin_ispresent = .FALSE. CALL qes_reset_phase(obj%phase) ! END SUBROUTINE qes_reset_electronicPolarization ! ! SUBROUTINE qes_reset_phase(obj) ! IMPLICIT NONE TYPE(phase_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%ionic_ispresent = .FALSE. obj%electronic_ispresent = .FALSE. obj%modulus_ispresent = .FALSE. ! END SUBROUTINE qes_reset_phase ! ! SUBROUTINE qes_reset_gateInfo(obj) ! IMPLICIT NONE TYPE(gateInfo_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_gateInfo ! ! SUBROUTINE qes_reset_convergence_info(obj) ! IMPLICIT NONE TYPE(convergence_info_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_scf_conv(obj%scf_conv) IF (obj%opt_conv_ispresent) & CALL qes_reset_opt_conv(obj%opt_conv) obj%opt_conv_ispresent = .FALSE. ! END SUBROUTINE qes_reset_convergence_info ! ! SUBROUTINE qes_reset_scf_conv(obj) ! IMPLICIT NONE TYPE(scf_conv_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_scf_conv ! ! SUBROUTINE qes_reset_opt_conv(obj) ! IMPLICIT NONE TYPE(opt_conv_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_opt_conv ! ! SUBROUTINE qes_reset_algorithmic_info(obj) ! IMPLICIT NONE TYPE(algorithmic_info_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%real_space_beta_ispresent = .FALSE. ! END SUBROUTINE qes_reset_algorithmic_info ! ! SUBROUTINE qes_reset_symmetries(obj) ! IMPLICIT NONE TYPE(symmetries_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%symmetry)) THEN DO i=1, SIZE(obj%symmetry) CALL qes_reset_symmetry(obj%symmetry(i)) ENDDO DEALLOCATE(obj%symmetry) ENDIF obj%ndim_symmetry = 0 ! END SUBROUTINE qes_reset_symmetries ! ! SUBROUTINE qes_reset_symmetry(obj) ! IMPLICIT NONE TYPE(symmetry_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_info(obj%info) CALL qes_reset_matrix(obj%rotation) obj%fractional_translation_ispresent = .FALSE. IF (obj%equivalent_atoms_ispresent) & CALL qes_reset_equivalent_atoms(obj%equivalent_atoms) obj%equivalent_atoms_ispresent = .FALSE. ! END SUBROUTINE qes_reset_symmetry ! ! SUBROUTINE qes_reset_equivalent_atoms(obj) ! IMPLICIT NONE TYPE(equivalent_atoms_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%equivalent_atoms)) THEN DEALLOCATE(obj%equivalent_atoms) ENDIF obj%size = 0 obj%nat_ispresent = .FALSE. ! END SUBROUTINE qes_reset_equivalent_atoms ! ! SUBROUTINE qes_reset_info(obj) ! IMPLICIT NONE TYPE(info_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%name_ispresent = .FALSE. obj%class_ispresent = .FALSE. obj%time_reversal_ispresent = .FALSE. ! END SUBROUTINE qes_reset_info ! ! SUBROUTINE qes_reset_outputPBC(obj) ! IMPLICIT NONE TYPE(outputPBC_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! ! END SUBROUTINE qes_reset_outputPBC ! ! SUBROUTINE qes_reset_magnetization(obj) ! IMPLICIT NONE TYPE(magnetization_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%total_ispresent = .FALSE. obj%total_vec_ispresent = .FALSE. IF (obj%Scalar_Site_Magnetic_Moments_ispresent) & CALL qes_reset_scalmags(obj%Scalar_Site_Magnetic_Moments) obj%Scalar_Site_Magnetic_Moments_ispresent = .FALSE. IF (obj%Site_Magnetizations_ispresent) & CALL qes_reset_d3mags(obj%Site_Magnetizations) obj%Site_Magnetizations_ispresent = .FALSE. obj%do_magnetization_ispresent = .FALSE. ! END SUBROUTINE qes_reset_magnetization ! ! SUBROUTINE qes_reset_total_energy(obj) ! IMPLICIT NONE TYPE(total_energy_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%eband_ispresent = .FALSE. obj%ehart_ispresent = .FALSE. obj%vtxc_ispresent = .FALSE. obj%etxc_ispresent = .FALSE. obj%ewald_ispresent = .FALSE. obj%demet_ispresent = .FALSE. obj%efieldcorr_ispresent = .FALSE. obj%potentiostat_contr_ispresent = .FALSE. obj%gatefield_contr_ispresent = .FALSE. obj%vdW_term_ispresent = .FALSE. obj%esol_ispresent = .FALSE. obj%levelshift_contr_ispresent = .FALSE. ! END SUBROUTINE qes_reset_total_energy ! ! SUBROUTINE qes_reset_band_structure(obj) ! IMPLICIT NONE TYPE(band_structure_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%nbnd_ispresent = .FALSE. obj%nbnd_up_ispresent = .FALSE. obj%nbnd_dw_ispresent = .FALSE. obj%num_of_atomic_wfc_ispresent = .FALSE. obj%fermi_energy_ispresent = .FALSE. obj%highestOccupiedLevel_ispresent = .FALSE. obj%lowestUnoccupiedLevel_ispresent = .FALSE. obj%two_fermi_energies_ispresent = .FALSE. CALL qes_reset_k_points_IBZ(obj%starting_k_points) CALL qes_reset_occupations(obj%occupations_kind) IF (obj%smearing_ispresent) & CALL qes_reset_smearing(obj%smearing) obj%smearing_ispresent = .FALSE. IF (ALLOCATED(obj%ks_energies)) THEN DO i=1, SIZE(obj%ks_energies) CALL qes_reset_ks_energies(obj%ks_energies(i)) ENDDO DEALLOCATE(obj%ks_energies) ENDIF obj%ndim_ks_energies = 0 ! END SUBROUTINE qes_reset_band_structure ! ! SUBROUTINE qes_reset_ks_energies(obj) ! IMPLICIT NONE TYPE(ks_energies_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_k_point(obj%k_point) CALL qes_reset_vector(obj%eigenvalues) CALL qes_reset_vector(obj%occupations) ! END SUBROUTINE qes_reset_ks_energies ! ! SUBROUTINE qes_reset_closed(obj) ! IMPLICIT NONE TYPE(closed_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%DATE_ispresent = .FALSE. obj%TIME_ispresent = .FALSE. ! END SUBROUTINE qes_reset_closed ! ! SUBROUTINE qes_reset_cpstatus(obj) ! IMPLICIT NONE TYPE(cpstatus_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_cpnumstep(obj%STEP) CALL qes_reset_scalarQuantity(obj%TIME) CALL qes_reset_scalarQuantity(obj%KINETIC_ENERGY) CALL qes_reset_scalarQuantity(obj%HARTREE_ENERGY) CALL qes_reset_scalarQuantity(obj%EWALD_TERM) CALL qes_reset_scalarQuantity(obj%GAUSS_SELFINT) CALL qes_reset_scalarQuantity(obj%LPSP_ENERGY) CALL qes_reset_scalarQuantity(obj%NLPSP_ENERGY) CALL qes_reset_scalarQuantity(obj%EXC_ENERGY) CALL qes_reset_scalarQuantity(obj%AVERAGE_POT) CALL qes_reset_scalarQuantity(obj%ENTHALPY) ! END SUBROUTINE qes_reset_cpstatus ! ! SUBROUTINE qes_reset_cpnumstep(obj) ! IMPLICIT NONE TYPE(cpnumstep_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%ITERATION_ispresent = .FALSE. ! END SUBROUTINE qes_reset_cpnumstep ! ! SUBROUTINE qes_reset_cptimesteps(obj) ! IMPLICIT NONE TYPE(cptimesteps_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! CALL qes_reset_cpstep(obj%STEP0) CALL qes_reset_cpstep(obj%STEPM) obj%nt_ispresent = .FALSE. ! END SUBROUTINE qes_reset_cptimesteps ! ! SUBROUTINE qes_reset_cpstep(obj) ! IMPLICIT NONE TYPE(cpstep_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%ACCUMULATORS_ispresent = .FALSE. CALL qes_reset_cp_ionPos(obj%IONS_POSITIONS) CALL qes_reset_cp_ionsNose(obj%IONS_NOSE) obj%ekincm_ispresent = .FALSE. CALL qes_reset_cp_elecNose(obj%ELECTRONS_NOSE) CALL qes_reset_cp_cell(obj%CELL_PARAMETERS) CALL qes_reset_cp_cellNose(obj%CELL_NOSE) ! END SUBROUTINE qes_reset_cpstep ! ! SUBROUTINE qes_reset_cp_ionPos(obj) ! IMPLICIT NONE TYPE(cp_ionPos_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%taui_ispresent = .FALSE. obj%cdmi_ispresent = .FALSE. obj%force_ispresent = .FALSE. ! END SUBROUTINE qes_reset_cp_ionPos ! ! SUBROUTINE qes_reset_cp_ionsNose(obj) ! IMPLICIT NONE TYPE(cp_ionsNose_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%vnhp_ispresent = .FALSE. ! END SUBROUTINE qes_reset_cp_ionsNose ! ! SUBROUTINE qes_reset_cp_elecNose(obj) ! IMPLICIT NONE TYPE(cp_elecNose_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%vnhe_ispresent = .FALSE. ! END SUBROUTINE qes_reset_cp_elecNose ! ! SUBROUTINE qes_reset_cp_cell(obj) ! IMPLICIT NONE TYPE(cp_cell_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%htvel_ispresent = .FALSE. obj%gvel_ispresent = .FALSE. ! END SUBROUTINE qes_reset_cp_cell ! ! SUBROUTINE qes_reset_cp_cellNose(obj) ! IMPLICIT NONE TYPE(cp_cellNose_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%vnhh_ispresent = .FALSE. ! END SUBROUTINE qes_reset_cp_cellNose ! ! SUBROUTINE qes_reset_scalmags(obj) ! IMPLICIT NONE TYPE(scalmags_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%SiteMagnetization)) THEN DO i=1, SIZE(obj%SiteMagnetization) CALL qes_reset_SiteMoment(obj%SiteMagnetization(i)) ENDDO DEALLOCATE(obj%SiteMagnetization) ENDIF obj%ndim_SiteMagnetization = 0 obj%nat_ispresent = .FALSE. ! END SUBROUTINE qes_reset_scalmags ! ! SUBROUTINE qes_reset_d3mags(obj) ! IMPLICIT NONE TYPE(d3mags_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%SiteMagnetization)) THEN DO i=1, SIZE(obj%SiteMagnetization) CALL qes_reset_SitMag(obj%SiteMagnetization(i)) ENDDO DEALLOCATE(obj%SiteMagnetization) ENDIF obj%ndim_SiteMagnetization = 0 obj%nat_ispresent = .FALSE. ! END SUBROUTINE qes_reset_d3mags ! ! SUBROUTINE qes_reset_vector(obj) ! IMPLICIT NONE TYPE(vector_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%vector)) THEN DEALLOCATE(obj%vector) ENDIF obj%size = 0 ! END SUBROUTINE qes_reset_vector ! ! SUBROUTINE qes_reset_integerVector(obj) ! IMPLICIT NONE TYPE(integerVector_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%integerVector)) THEN DEALLOCATE(obj%integerVector) ENDIF obj%size = 0 ! END SUBROUTINE qes_reset_integerVector ! ! SUBROUTINE qes_reset_matrix(obj) ! IMPLICIT NONE TYPE(matrix_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%matrix)) THEN DEALLOCATE(obj%matrix) ENDIF IF (ALLOCATED(obj%dims)) THEN DEALLOCATE(obj%dims) ENDIF obj%rank = 0 obj%order = 'F' obj%order_ispresent = .FALSE. ! END SUBROUTINE qes_reset_matrix ! ! SUBROUTINE qes_reset_integerMatrix(obj) ! IMPLICIT NONE TYPE(integerMatrix_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! IF (ALLOCATED(obj%integerMatrix)) THEN DEALLOCATE(obj%integerMatrix) ENDIF IF (ALLOCATED(obj%dims)) THEN DEALLOCATE(obj%dims) ENDIF obj%rank = 0 obj%order = 'F' obj%order_ispresent = .FALSE. ! END SUBROUTINE qes_reset_integerMatrix ! ! SUBROUTINE qes_reset_scalarQuantity(obj) ! IMPLICIT NONE TYPE(scalarQuantity_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%Units_ispresent = .FALSE. ! END SUBROUTINE qes_reset_scalarQuantity ! ! SUBROUTINE qes_reset_rism3d(obj) ! IMPLICIT NONE TYPE(rism3d_type),INTENT(INOUT) :: obj INTEGER :: i ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%molec_dir_ispresent = .FALSE. IF (ALLOCATED(obj%solvent)) THEN DO i=1, SIZE(obj%solvent) CALL qes_reset_solvent(obj%solvent(i)) ENDDO DEALLOCATE(obj%solvent) ENDIF obj%ndim_solvent = 0 ! END SUBROUTINE qes_reset_rism3d ! ! SUBROUTINE qes_reset_rismlaue(obj) ! IMPLICIT NONE TYPE(rismlaue_type),INTENT(INOUT) :: obj ! obj%tagname = "" obj%lwrite = .FALSE. obj%lread = .FALSE. ! obj%both_hands_ispresent = .FALSE. obj%nfit_ispresent = .FALSE. obj%pot_ref_ispresent = .FALSE. obj%charge_ispresent = .FALSE. obj%right_start_ispresent = .FALSE. obj%right_expand_ispresent = .FALSE. obj%right_buffer_ispresent = .FALSE. obj%right_buffer_u_ispresent = .FALSE. obj%right_buffer_v_ispresent = .FALSE. obj%left_start_ispresent = .FALSE. obj%left_expand_ispresent = .FALSE. obj%left_buffer_ispresent = .FALSE. obj%left_buffer_u_ispresent = .FALSE. obj%left_buffer_v_ispresent = .FALSE. ! END SUBROUTINE qes_reset_rismlaue ! ! END MODULE qes_reset_module