qs_scf_post_gpw.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Does all kind of post scf calculations for GPW/GAPW
!> \par History
!>      Started as a copy from the relevant part of qs_scf
!>      Start to adapt for k-points [07.2015, JGH]
!> \author Joost VandeVondele (10.2003)
! **************************************************************************************************
MODULE qs_scf_post_gpw
   USE admm_types,                      ONLY: admm_type
   USE admm_utils,                      ONLY: admm_correct_for_eigenvalues,&
                                              admm_uncorrect_for_eigenvalues
   USE ai_onecenter,                    ONLY: sg_overlap
   USE atom_kind_orbitals,              ONLY: calculate_atomic_density
   USE atomic_kind_types,               ONLY: atomic_kind_type,&
                                              get_atomic_kind
   USE basis_set_types,                 ONLY: gto_basis_set_p_type,&
                                              gto_basis_set_type
   USE cell_types,                      ONLY: cell_type
   USE cp_array_utils,                  ONLY: cp_1d_r_p_type
   USE cp_blacs_env,                    ONLY: cp_blacs_env_type
   USE cp_control_types,                ONLY: dft_control_type
   USE cp_dbcsr_api,                    ONLY: dbcsr_add,&
                                              dbcsr_p_type,&
                                              dbcsr_type
   USE cp_dbcsr_operations,             ONLY: copy_dbcsr_to_fm,&
                                              dbcsr_deallocate_matrix_set
   USE cp_dbcsr_output,                 ONLY: cp_dbcsr_write_sparse_matrix
   USE cp_ddapc_util,                   ONLY: get_ddapc
   USE cp_fm_diag,                      ONLY: choose_eigv_solver
   USE cp_fm_struct,                    ONLY: cp_fm_struct_create,&
                                              cp_fm_struct_release,&
                                              cp_fm_struct_type
   USE cp_fm_types,                     ONLY: cp_fm_create,&
                                              cp_fm_get_info,&
                                              cp_fm_init_random,&
                                              cp_fm_release,&
                                              cp_fm_to_fm,&
                                              cp_fm_type
   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_get_default_io_unit,&
                                              cp_logger_type,&
                                              cp_to_string
   USE cp_output_handling,              ONLY: cp_p_file,&
                                              cp_print_key_finished_output,&
                                              cp_print_key_should_output,&
                                              cp_print_key_unit_nr
   USE cp_output_handling_openpmd,      ONLY: cp_openpmd_close_iterations,&
                                              cp_openpmd_print_key_finished_output,&
                                              cp_openpmd_print_key_unit_nr
   USE cp_realspace_grid_cube,          ONLY: cp_pw_to_cube
   USE cp_realspace_grid_openpmd,       ONLY: cp_pw_to_openpmd
   USE dct,                             ONLY: pw_shrink
   USE ed_analysis,                     ONLY: edmf_analysis
   USE eeq_method,                      ONLY: eeq_print
   USE et_coupling_types,               ONLY: set_et_coupling_type
   USE hfx_ri,                          ONLY: print_ri_hfx
   USE hirshfeld_methods,               ONLY: comp_hirshfeld_charges,&
                                              comp_hirshfeld_i_charges,&
                                              create_shape_function,&
                                              save_hirshfeld_charges,&
                                              write_hirshfeld_charges
   USE hirshfeld_types,                 ONLY: create_hirshfeld_type,&
                                              hirshfeld_type,&
                                              release_hirshfeld_type,&
                                              set_hirshfeld_info
   USE iao_analysis,                    ONLY: iao_wfn_analysis
   USE iao_types,                       ONLY: iao_env_type,&
                                              iao_read_input
   USE input_constants,                 ONLY: &
        do_loc_both, do_loc_homo, do_loc_jacobi, do_loc_lumo, do_loc_mixed, do_loc_none, &
        ot_precond_full_all, radius_covalent, radius_user, ref_charge_atomic, ref_charge_mulliken
   USE input_section_types,             ONLY: section_get_ival,&
                                              section_get_ivals,&
                                              section_get_lval,&
                                              section_get_rval,&
                                              section_vals_get,&
                                              section_vals_get_subs_vals,&
                                              section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: default_path_length,&
                                              default_string_length,&
                                              dp
   USE kpoint_mo_dump,                  ONLY: write_kpoint_mo_data
   USE kpoint_types,                    ONLY: kpoint_type
   USE mao_wfn_analysis,                ONLY: mao_analysis
   USE mathconstants,                   ONLY: pi
   USE memory_utilities,                ONLY: reallocate
   USE message_passing,                 ONLY: mp_para_env_type
   USE minbas_wfn_analysis,             ONLY: minbas_analysis
   USE molden_utils,                    ONLY: write_mos_molden
   USE molecule_types,                  ONLY: molecule_type
   USE mulliken,                        ONLY: mulliken_charges
   USE orbital_pointers,                ONLY: indso
   USE particle_list_types,             ONLY: particle_list_type
   USE particle_types,                  ONLY: particle_type
   USE physcon,                         ONLY: a_bohr,&
                                              angstrom,&
                                              evolt
   USE population_analyses,             ONLY: lowdin_population_analysis,&
                                              mulliken_population_analysis
   USE preconditioner_types,            ONLY: preconditioner_type
   USE ps_implicit_types,               ONLY: mixed_bc,&
                                              mixed_periodic_bc,&
                                              neumann_bc,&
                                              periodic_bc
   USE pw_env_types,                    ONLY: pw_env_get,&
                                              pw_env_type
   USE pw_grids,                        ONLY: get_pw_grid_info
   USE pw_methods,                      ONLY: pw_axpy,&
                                              pw_copy,&
                                              pw_derive,&
                                              pw_integrate_function,&
                                              pw_scale,&
                                              pw_transfer,&
                                              pw_zero
   USE pw_poisson_methods,              ONLY: pw_poisson_solve
   USE pw_poisson_types,                ONLY: pw_poisson_implicit,&
                                              pw_poisson_type
   USE pw_pool_types,                   ONLY: pw_pool_p_type,&
                                              pw_pool_type
   USE pw_types,                        ONLY: pw_c1d_gs_type,&
                                              pw_r3d_rs_type
   USE qs_chargemol,                    ONLY: write_wfx
   USE qs_collocate_density,            ONLY: calculate_rho_resp_all,&
                                              calculate_wavefunction
   USE qs_commutators,                  ONLY: build_com_hr_matrix
   USE qs_core_energies,                ONLY: calculate_ptrace
   USE qs_dos,                          ONLY: calculate_dos,&
                                              calculate_dos_kp
   USE qs_electric_field_gradient,      ONLY: qs_efg_calc
   USE qs_elf_methods,                  ONLY: qs_elf_calc
   USE qs_energy_types,                 ONLY: qs_energy_type
   USE qs_energy_window,                ONLY: energy_windows
   USE qs_environment_types,            ONLY: get_qs_env,&
                                              qs_environment_type,&
                                              set_qs_env
   USE qs_epr_hyp,                      ONLY: qs_epr_hyp_calc
   USE qs_grid_atom,                    ONLY: grid_atom_type
   USE qs_integral_utils,               ONLY: basis_set_list_setup
   USE qs_kind_types,                   ONLY: get_qs_kind,&
                                              qs_kind_type
   USE qs_ks_methods,                   ONLY: calc_rho_tot_gspace,&
                                              qs_ks_update_qs_env
   USE qs_ks_types,                     ONLY: qs_ks_did_change
   USE qs_loc_dipole,                   ONLY: loc_dipole
   USE qs_loc_states,                   ONLY: get_localization_info
   USE qs_loc_types,                    ONLY: qs_loc_env_create,&
                                              qs_loc_env_release,&
                                              qs_loc_env_type
   USE qs_loc_utils,                    ONLY: loc_write_restart,&
                                              qs_loc_control_init,&
                                              qs_loc_env_init,&
                                              qs_loc_init,&
                                              retain_history
   USE qs_local_properties,             ONLY: qs_local_energy,&
                                              qs_local_stress
   USE qs_mo_io,                        ONLY: write_dm_binary_restart
   USE qs_mo_methods,                   ONLY: calculate_subspace_eigenvalues,&
                                              make_mo_eig
   USE qs_mo_occupation,                ONLY: set_mo_occupation
   USE qs_mo_types,                     ONLY: get_mo_set,&
                                              mo_set_type
   USE qs_moments,                      ONLY: qs_moment_berry_phase,&
                                              qs_moment_kpoints,&
                                              qs_moment_locop
   USE qs_neighbor_list_types,          ONLY: get_iterator_info,&
                                              get_neighbor_list_set_p,&
                                              neighbor_list_iterate,&
                                              neighbor_list_iterator_create,&
                                              neighbor_list_iterator_p_type,&
                                              neighbor_list_iterator_release,&
                                              neighbor_list_set_p_type
   USE qs_ot_eigensolver,               ONLY: ot_eigensolver
   USE qs_pdos,                         ONLY: calculate_projected_dos
   USE qs_resp,                         ONLY: resp_fit
   USE qs_rho0_types,                   ONLY: get_rho0_mpole,&
                                              mpole_rho_atom,&
                                              rho0_mpole_type
   USE qs_rho_atom_types,               ONLY: rho_atom_type
   USE qs_rho_methods,                  ONLY: qs_rho_update_rho
   USE qs_rho_types,                    ONLY: qs_rho_get,&
                                              qs_rho_type
   USE qs_scf_csr_write,                ONLY: write_hcore_matrix_csr,&
                                              write_ks_matrix_csr,&
                                              write_p_matrix_csr,&
                                              write_s_matrix_csr
   USE qs_scf_output,                   ONLY: qs_scf_write_mos
   USE qs_scf_types,                    ONLY: ot_method_nr,&
                                              qs_scf_env_type
   USE qs_scf_wfn_mix,                  ONLY: wfn_mix
   USE qs_subsys_types,                 ONLY: qs_subsys_get,&
                                              qs_subsys_type
   USE qs_wannier90,                    ONLY: wannier90_interface
   USE s_square_methods,                ONLY: compute_s_square
   USE scf_control_types,               ONLY: scf_control_type
   USE stm_images,                      ONLY: th_stm_image
   USE transport,                       ONLY: qs_scf_post_transport
   USE trexio_utils,                    ONLY: write_trexio
   USE virial_types,                    ONLY: virial_type
   USE voronoi_interface,               ONLY: entry_voronoi_or_bqb
   USE xray_diffraction,                ONLY: calculate_rhotot_elec_gspace,&
                                              xray_diffraction_spectrum
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   ! Global parameters
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_gpw'
   PUBLIC :: scf_post_calculation_gpw, &
             qs_scf_post_moments, &
             write_mo_dependent_results, &
             write_mo_free_results
 
   PUBLIC :: make_lumo_gpw
 
   CHARACTER(len=*), PARAMETER :: &
      str_mo_cubes = "PRINT%MO_CUBES", &
      str_mo_openpmd = "PRINT%MO_OPENPMD", &
      str_elf_cubes = "PRINT%ELF_CUBE", &
      str_elf_openpmd = "PRINT%ELF_OPENPMD", &
      str_e_density_cubes = "PRINT%E_DENSITY_CUBE", &
      str_e_density_openpmd = "PRINT%E_DENSITY_OPENPMD"
 
   INTEGER, PARAMETER :: grid_output_cubes = 1, grid_output_openpmd = 2
 
   REAL(kind=dp), DIMENSION(7), PARAMETER :: openpmd_unit_dimension_density = &
                                             [-3, 0, 0, 0, 0, 0, 0]
   REAL(kind=dp), DIMENSION(7), PARAMETER :: openpmd_unit_dimension_dimensionless = &
                                             [0, 0, 0, 0, 0, 0, 0]
   REAL(kind=dp), DIMENSION(7), PARAMETER :: openpmd_unit_dimension_wavefunction = &
                                             [-1.5_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp]
   REAL(kind=dp), PARAMETER :: openpmd_unit_si_density = a_bohr**(-3)
   REAL(kind=dp), PARAMETER :: openpmd_unit_si_dimensionless = 1.0_dp
   REAL(kind=dp), PARAMETER :: openpmd_unit_si_wavefunction = a_bohr**(-1.5_dp)
 
   ! Generic information on whether a certain output section has been activated
   ! or not, and on whether it has been activated in the Cube or openPMD variant.
   ! Create with function cube_or_openpmd(), see there for further details.
   TYPE cp_section_key
      CHARACTER(len=default_string_length) :: relative_section_key = "" ! e.g. PRINT%MO_CUBES
      CHARACTER(len=default_string_length) :: absolute_section_key = "" ! e.g. DFT%PRINT%MO_CUBES
      CHARACTER(len=7) :: format_name = "" ! 'openPMD' or 'Cube', for logging
      INTEGER :: grid_output = -1 ! either 1 for grid_output_cubes or 2 for grid_output_openpmd
      LOGICAL :: do_output = .false.
   CONTAINS
      ! Open a file as either Cube or openPMD
      PROCEDURE, PUBLIC :: print_key_unit_nr => cp_forward_print_key_unit_nr
      ! Write either to the Cube or openPMD file
      PROCEDURE, PUBLIC :: write_pw => cp_forward_write_pw
      ! Close either the Cube or openPMD file
      PROCEDURE, PUBLIC :: print_key_finished_output => cp_forward_print_key_finished_output
      ! Helpers
      PROCEDURE, PUBLIC :: do_openpmd => cp_section_key_do_openpmd
      PROCEDURE, PUBLIC :: do_cubes => cp_section_key_do_cubes
      PROCEDURE, PUBLIC :: concat_to_relative => cp_section_key_concat_to_relative
      PROCEDURE, PUBLIC :: concat_to_absolute => cp_section_key_concat_to_absolute
   END TYPE cp_section_key
 
CONTAINS
 
! **************************************************************************************************
!> \brief Append `extend_by` to the absolute path of the base section.
!> \param self ...
!> \param extend_by ...
!> \return ...
! **************************************************************************************************
   FUNCTION cp_section_key_concat_to_absolute(self, extend_by) RESULT(res)
      CLASS(cp_section_key), INTENT(IN) :: self
      CHARACTER(*), INTENT(IN) :: extend_by
      CHARACTER(len=default_string_length) :: res
 
      IF (len(trim(extend_by)) > 0 .AND. extend_by(1:1) == "%") THEN
         res = trim(self%absolute_section_key)//trim(extend_by)
      ELSE
         res = trim(self%absolute_section_key)//"%"//trim(extend_by)
      END IF
   END FUNCTION cp_section_key_concat_to_absolute
 
! **************************************************************************************************
!> \brief Append `extend_by` to the relative path (e.g. without DFT%) of the base section.
!> \param self ...
!> \param extend_by ...
!> \return ...
! **************************************************************************************************
   FUNCTION cp_section_key_concat_to_relative(self, extend_by) RESULT(res)
      CLASS(cp_section_key), INTENT(IN) :: self
      CHARACTER(*), INTENT(IN) :: extend_by
      CHARACTER(len=default_string_length) :: res
 
      IF (len(trim(extend_by)) > 0 .AND. extend_by(1:1) == "%") THEN
         res = trim(self%relative_section_key)//trim(extend_by)
      ELSE
         res = trim(self%relative_section_key)//"%"//trim(extend_by)
      END IF
   END FUNCTION cp_section_key_concat_to_relative
 
! **************************************************************************************************
!> \brief Is Cube output active for the current base section?
!> \param self ...
!> \return ...
! **************************************************************************************************
   FUNCTION cp_section_key_do_cubes(self) RESULT(res)
      CLASS(cp_section_key) :: self
      LOGICAL :: res
 
      res = self%do_output .AND. self%grid_output == grid_output_cubes
   END FUNCTION cp_section_key_do_cubes
 
! **************************************************************************************************
!> \brief Is openPMD output active for the current base section?
!> \param self ...
!> \return ...
! **************************************************************************************************
   FUNCTION cp_section_key_do_openpmd(self) RESULT(res)
      CLASS(cp_section_key) :: self
      LOGICAL :: res
 
      res = self%do_output .AND. self%grid_output == grid_output_openpmd
   END FUNCTION cp_section_key_do_openpmd
 
! **************************************************************************************************
!> \brief Forwards to either `cp_print_key_unit_nr` or `cp_openpmd_print_key_unit_nr`,
!>        depending on the configuration of the current base section.
!>        Opens either a Cube or openPMD output file
!> \param self ...
!> \param logger ...
!> \param basis_section ...
!> \param print_key_path ...
!> \param extension ...
!> \param middle_name ...
!> \param local ...
!> \param log_filename ...
!> \param ignore_should_output ...
!> \param file_form ...
!> \param file_position ...
!> \param file_action ...
!> \param file_status ...
!> \param do_backup ...
!> \param on_file ...
!> \param is_new_file ...
!> \param mpi_io ...
!> \param fout ...
!> \param openpmd_basename ...
!> \param openpmd_unit_dimension ...
!> \param openpmd_unit_si ...
!> \param sim_time ...
!> \return ...
! **************************************************************************************************
   FUNCTION cp_forward_print_key_unit_nr( &
      self, &
      logger, &
      basis_section, &
      print_key_path, &
      extension, &
      middle_name, &
      local, &
      log_filename, &
      ignore_should_output, &
      file_form, &
      file_position, &
      file_action, &
      file_status, &
      do_backup, &
      on_file, &
      is_new_file, &
      mpi_io, &
      fout, &
      openpmd_basename, &
      openpmd_unit_dimension, &
      openpmd_unit_si, &
      sim_time) RESULT(res)
 
      CLASS(cp_section_key), INTENT(IN)                  :: self
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(section_vals_type), INTENT(IN)                :: basis_section
      CHARACTER(len=*), INTENT(IN), OPTIONAL             :: print_key_path
      CHARACTER(len=*), INTENT(IN)                       :: extension
      CHARACTER(len=*), INTENT(IN), OPTIONAL             :: middle_name
      LOGICAL, INTENT(IN), OPTIONAL                      :: local, log_filename, ignore_should_output
      CHARACTER(len=*), INTENT(IN), OPTIONAL             :: file_form, file_position, file_action, &
                                                            file_status
      LOGICAL, INTENT(IN), OPTIONAL                      :: do_backup, on_file
      LOGICAL, INTENT(OUT), OPTIONAL                     :: is_new_file
      LOGICAL, INTENT(INOUT), OPTIONAL                   :: mpi_io
      CHARACTER(len=default_path_length), INTENT(OUT), &
         OPTIONAL                                        :: fout
      CHARACTER(len=*), INTENT(IN), OPTIONAL             :: openpmd_basename
      REAL(kind=dp), DIMENSION(7), OPTIONAL, INTENT(IN)  :: openpmd_unit_dimension
      REAL(kind=dp), OPTIONAL, INTENT(IN)                :: openpmd_unit_si
      REAL(kind=dp), OPTIONAL, INTENT(IN)                :: sim_time
      INTEGER                                            :: res
 
      IF (self%grid_output == grid_output_cubes) THEN
         res = cp_print_key_unit_nr( &
               logger, basis_section, print_key_path, extension=extension, &
               middle_name=middle_name, local=local, log_filename=log_filename, &
               ignore_should_output=ignore_should_output, file_form=file_form, &
               file_position=file_position, file_action=file_action, &
               file_status=file_status, do_backup=do_backup, on_file=on_file, &
               is_new_file=is_new_file, mpi_io=mpi_io, fout=fout)
      ELSE
         res = cp_openpmd_print_key_unit_nr( &
               logger, &
               basis_section, &
               print_key_path, &
               middle_name=middle_name, &
               ignore_should_output=ignore_should_output, &
               mpi_io=mpi_io, &
               fout=fout, &
               openpmd_basename=openpmd_basename, &
               openpmd_unit_dimension=openpmd_unit_dimension, &
               openpmd_unit_si=openpmd_unit_si, &
               sim_time=sim_time)
      END IF
   END FUNCTION cp_forward_print_key_unit_nr
 
! **************************************************************************************************
!> \brief Forwards to either `cp_pw_to_cube` or `cp_pw_to_openpmd`,
!>        depending on the configuration of the current base section.
!>        Writes data to either a Cube or an openPMD file.
!> \param self ...
!> \param pw ...
!> \param unit_nr ...
!> \param title ...
!> \param particles ...
!> \param zeff ...
!> \param stride ...
!> \param max_file_size_mb ...
!> \param zero_tails ...
!> \param silent ...
!> \param mpi_io ...
! **************************************************************************************************
   SUBROUTINE cp_forward_write_pw( &
      self, &
      pw, &
      unit_nr, &
      title, &
      particles, &
      zeff, &
      stride, &
      max_file_size_mb, &
      zero_tails, &
      silent, &
      mpi_io &
      )
      CLASS(cp_section_key), INTENT(IN)                  :: self
      TYPE(pw_r3d_rs_type), INTENT(IN)                   :: pw
      INTEGER, INTENT(IN)                                :: unit_nr
      CHARACTER(*), INTENT(IN), OPTIONAL                 :: title
      TYPE(particle_list_type), POINTER                  :: particles
      INTEGER, DIMENSION(:), OPTIONAL, POINTER           :: stride
      REAL(kind=dp), INTENT(IN), OPTIONAL                :: max_file_size_mb
      LOGICAL, INTENT(IN), OPTIONAL                      :: zero_tails, silent, mpi_io
      REAL(kind=dp), DIMENSION(:), OPTIONAL              :: zeff
 
      IF (self%grid_output == grid_output_cubes) THEN
         CALL cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
      ELSE
         CALL cp_pw_to_openpmd(pw, unit_nr, title, particles, zeff, stride, zero_tails, silent, mpi_io)
      END IF
   END SUBROUTINE cp_forward_write_pw
 
! **************************************************************************************************
!> \brief Forwards to either `cp_print_key_finished_output` or `cp_openpmd_print_key_finished_output`,
!>        depending on the configuration of the current base section.
!>        Closes either a Cube file or a reference to a section within an openPMD file.
!> \param self ...
!> \param unit_nr ...
!> \param logger ...
!> \param basis_section ...
!> \param print_key_path ...
!> \param local ...
!> \param ignore_should_output ...
!> \param on_file ...
!> \param mpi_io ...
! **************************************************************************************************
   SUBROUTINE cp_forward_print_key_finished_output(self, unit_nr, logger, basis_section, &
                                                   print_key_path, local, ignore_should_output, on_file, &
                                                   mpi_io)
      CLASS(cp_section_key), INTENT(IN)                  :: self
      INTEGER, INTENT(INOUT)                             :: unit_nr
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(section_vals_type), INTENT(IN)                :: basis_section
      CHARACTER(len=*), INTENT(IN), OPTIONAL             :: print_key_path
      LOGICAL, INTENT(IN), OPTIONAL                      :: local, ignore_should_output, on_file, &
                                                            mpi_io
 
      IF (self%grid_output == grid_output_cubes) THEN
     CALL cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
      ELSE
      CALL cp_openpmd_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, mpi_io)
      END IF
   END SUBROUTINE cp_forward_print_key_finished_output
 
   !
! **************************************************************************************************
!> \brief Decides if a particular output routine will write to openPMD, to Cube or to none.
!>        Writing to both is not supported.
!>        The distinction between Cube and openPMD output works such that the output configuration
!>        sections exist as duplicates: E.g. for DFT%PRINT%MO_CUBES,
!>        there additionally exists DFT%PRINT%MO_OPENPMD.
!>        The internal base configuration for such sections is identical; additionally there
!>        exist format-specific options such as APPEND for Cube or OPENPMD_CFG_FILE for openPMD.
!>        The routines in this file alternate between using relative section paths without the
!>        %DFT prefix (e.g. PRINT%MO_CUBES) or absolute section paths with the %DF% prefix
!>        (e.g. DFT%PRINT%MO_CUBES). Call this routine with the relative paths.
!> \param input ...
!> \param str_cubes ...
!> \param str_openpmd ...
!> \param logger ...
!> \return ...
! **************************************************************************************************
   FUNCTION cube_or_openpmd(input, str_cubes, str_openpmd, logger) RESULT(res)
      TYPE(section_vals_type), POINTER                   :: input
      CHARACTER(len=*), INTENT(IN)                       :: str_cubes, str_openpmd
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(cp_section_key)                               :: res
 
      LOGICAL                                            :: do_cubes, do_openpmd
 
      do_cubes = btest(cp_print_key_should_output( &
                       logger%iter_info, input, &
                       "DFT%"//trim(adjustl(str_cubes))), cp_p_file)
      do_openpmd = btest(cp_print_key_should_output( &
                         logger%iter_info, input, &
                         "DFT%"//trim(adjustl(str_openpmd))), cp_p_file)
      ! Having Cube and openPMD output both active should be theoretically possible.
      ! It would require some extra handling for the unit_nr return values.
      ! (e.g. returning the Cube unit_nr and internally storing the associated openPMD unit_nr).
      cpassert(.NOT. (do_cubes .AND. do_openpmd))
      res%do_output = do_cubes .OR. do_openpmd
      IF (do_openpmd) THEN
         res%grid_output = grid_output_openpmd
         res%relative_section_key = trim(adjustl(str_openpmd))
         res%format_name = "openPMD"
      ELSE
         res%grid_output = grid_output_cubes
         res%relative_section_key = trim(adjustl(str_cubes))
         res%format_name = "Cube"
      END IF
      res%absolute_section_key = "DFT%"//trim(adjustl(res%relative_section_key))
   END FUNCTION cube_or_openpmd
 
! **************************************************************************************************
!> \brief This section key is named WRITE_CUBE for Cube which does not make much sense
!>        for openPMD, so this key name has to be distinguished.
!> \param grid_output ...
!> \return ...
! **************************************************************************************************
   FUNCTION section_key_do_write(grid_output) RESULT(res)
      INTEGER, INTENT(IN)                                :: grid_output
      CHARACTER(len=32)                                  :: res
 
      IF (grid_output == grid_output_cubes) THEN
         res = "%WRITE_CUBE"
      ELSE IF (grid_output == grid_output_openpmd) THEN
         res = "%WRITE_OPENPMD"
      END IF
   END FUNCTION section_key_do_write
 
! **************************************************************************************************
!> \brief Prints the output message for density file writing
!> \param output_unit Unit number for output
!> \param prefix The message prefix (e.g., "The total electron density")
!> \param e_density_section Section key containing grid_output and format_name
!> \param filename The actual filename or pattern used
! **************************************************************************************************
   SUBROUTINE print_density_output_message(output_unit, prefix, e_density_section, filename)
      INTEGER, INTENT(IN)                                :: output_unit
      CHARACTER(len=*), INTENT(IN)                       :: prefix
      TYPE(cp_section_key), INTENT(IN)                   :: e_density_section
      CHARACTER(len=*), INTENT(IN)                       :: filename
 
      IF (e_density_section%grid_output == grid_output_openpmd) THEN
         WRITE (unit=output_unit, fmt="(/,T2,A)") &
            trim(prefix)//" is written in " &
            //e_density_section%format_name &
            //" file format to the file / file pattern:", &
            trim(filename)
      ELSE
         WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
            trim(prefix)//" is written in " &
            //e_density_section%format_name &
            //" file format to the file:", &
            trim(filename)
      END IF
   END SUBROUTINE print_density_output_message
 
! **************************************************************************************************
!> \brief collects possible post - scf calculations and prints info / computes properties.
!> \param qs_env the qs_env in which the qs_env lives
!> \param wf_type ...
!> \param do_mp2 ...
!> \par History
!>      02.2003 created [fawzi]
!>      10.2004 moved here from qs_scf [Joost VandeVondele]
!>              started splitting out different subroutines
!>      10.2015 added header for wave-function correlated methods [Vladimir Rybkin]
!> \author fawzi
!> \note
!>      this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys.
!>      In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS
!>      matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions,
!>      change afterwards slightly the forces (hence small numerical differences between MD
!>      with and without the debug print level). Ideally this should not happen...
! **************************************************************************************************
   SUBROUTINE scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
 
      TYPE(qs_environment_type), POINTER                 :: qs_env
      CHARACTER(6), OPTIONAL                             :: wf_type
      LOGICAL, OPTIONAL                                  :: do_mp2
 
      CHARACTER(len=*), PARAMETER :: routinen = 'scf_post_calculation_gpw', &
         warning_cube_kpoint = "Print MO cubes not implemented for k-point calculations", &
         warning_openpmd_kpoint = "Writing to openPMD not implemented for k-point calculations"
 
      INTEGER :: handle, homo, ispin, min_lumos, n_rep, nchk_nmoloc, nhomo, nlumo, nlumo_molden, &
         nlumo_stm, nlumos, nmo, nspins, output_unit, unit_nr
      INTEGER, DIMENSION(:, :, :), POINTER               :: marked_states
      LOGICAL :: check_write, compute_lumos, do_homo, do_kpoints, do_mixed, do_stm, &
         do_wannier_cubes, has_homo, has_lumo, loc_explicit, loc_print_explicit, my_do_mp2, &
         my_localized_wfn, p_loc, p_loc_homo, p_loc_lumo, p_loc_mixed
      REAL(dp)                                           :: e_kin
      REAL(kind=dp)                                      :: gap, homo_lumo(2, 2), total_zeff_corr
      REAL(kind=dp), DIMENSION(:), POINTER               :: mo_eigenvalues
      TYPE(admm_type), POINTER                           :: admm_env
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(cell_type), POINTER                           :: cell
      TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER        :: mixed_evals, occupied_evals, &
                                                            unoccupied_evals, unoccupied_evals_stm
      TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:)        :: mixed_orbs, occupied_orbs
      TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
         TARGET                                          :: homo_localized, lumo_localized, &
                                                            mixed_localized
      TYPE(cp_fm_type), DIMENSION(:), POINTER            :: lumo_ptr, mo_loc_history, &
                                                            unoccupied_orbs, unoccupied_orbs_stm
      TYPE(cp_fm_type), POINTER                          :: mo_coeff
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(cp_section_key)                               :: mo_section
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: ks_rmpv, matrix_p_mp2, matrix_s, &
                                                            mo_derivs
      TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: kinetic_m, rho_ao
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(mo_set_type), DIMENSION(:), POINTER           :: mos
      TYPE(molecule_type), POINTER                       :: molecule_set(:)
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(particle_list_type), POINTER                  :: particles
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(pw_c1d_gs_type)                               :: wf_g
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(pw_pool_p_type), DIMENSION(:), POINTER        :: pw_pools
      TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
      TYPE(pw_r3d_rs_type)                               :: wf_r
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      TYPE(qs_loc_env_type), POINTER                     :: qs_loc_env_homo, qs_loc_env_lumo, &
                                                            qs_loc_env_mixed
      TYPE(qs_rho_type), POINTER                         :: rho
      TYPE(qs_scf_env_type), POINTER                     :: scf_env
      TYPE(qs_subsys_type), POINTER                      :: subsys
      TYPE(scf_control_type), POINTER                    :: scf_control
      TYPE(section_vals_type), POINTER                   :: dft_section, input, loc_print_section, &
                                                            localize_section, print_key, &
                                                            sprint_section, stm_section
 
      CALL timeset(routinen, handle)
 
      logger => cp_get_default_logger()
      output_unit = cp_logger_get_default_io_unit(logger)
 
      ! Print out the type of wavefunction to distinguish between SCF and post-SCF
      my_do_mp2 = .false.
      IF (PRESENT(do_mp2)) my_do_mp2 = do_mp2
      IF (PRESENT(wf_type)) THEN
         IF (output_unit > 0) THEN
            WRITE (unit=output_unit, fmt='(/,(T1,A))') repeat("-", 40)
            WRITE (unit=output_unit, fmt='(/,(T3,A,T19,A,T25,A))') "Properties from ", wf_type, " density"
            WRITE (unit=output_unit, fmt='(/,(T1,A))') repeat("-", 40)
         END IF
      END IF
 
      ! Writes the data that is already available in qs_env
      CALL get_qs_env(qs_env, scf_env=scf_env)
 
      my_localized_wfn = .false.
      NULLIFY (admm_env, dft_control, pw_env, auxbas_pw_pool, pw_pools, mos, rho, &
               mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, &
               unoccupied_orbs, mo_eigenvalues, unoccupied_evals, &
               unoccupied_evals_stm, molecule_set, mo_derivs, &
               subsys, particles, input, print_key, kinetic_m, marked_states, &
               mixed_evals, qs_loc_env_mixed)
      NULLIFY (lumo_ptr, rho_ao)
 
      has_homo = .false.
      has_lumo = .false.
      p_loc = .false.
      p_loc_homo = .false.
      p_loc_lumo = .false.
      p_loc_mixed = .false.
 
      cpassert(ASSOCIATED(scf_env))
      cpassert(ASSOCIATED(qs_env))
      ! Here we start with data that needs a postprocessing...
      CALL get_qs_env(qs_env, &
                      dft_control=dft_control, &
                      molecule_set=molecule_set, &
                      scf_control=scf_control, &
                      do_kpoints=do_kpoints, &
                      input=input, &
                      subsys=subsys, &
                      rho=rho, &
                      pw_env=pw_env, &
                      particle_set=particle_set, &
                      atomic_kind_set=atomic_kind_set, &
                      qs_kind_set=qs_kind_set)
      CALL qs_subsys_get(subsys, particles=particles)
 
      CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
 
      IF (my_do_mp2) THEN
         ! Get the HF+MP2 density
         CALL get_qs_env(qs_env, matrix_p_mp2=matrix_p_mp2)
         DO ispin = 1, dft_control%nspins
            CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, 1.0_dp)
         END DO
         CALL qs_rho_update_rho(rho, qs_env=qs_env)
         CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
         ! In MP2 case update the Hartree potential
         CALL update_hartree_with_mp2(rho, qs_env)
      END IF
 
      CALL write_available_results(qs_env, scf_env)
 
      !    **** the kinetic energy
      IF (cp_print_key_should_output(logger%iter_info, input, &
                                     "DFT%PRINT%KINETIC_ENERGY") /= 0) THEN
         CALL get_qs_env(qs_env, kinetic_kp=kinetic_m)
         cpassert(ASSOCIATED(kinetic_m))
         cpassert(ASSOCIATED(kinetic_m(1, 1)%matrix))
         CALL calculate_ptrace(kinetic_m, rho_ao, e_kin, dft_control%nspins)
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%KINETIC_ENERGY", &
                                        extension=".Log")
         IF (unit_nr > 0) THEN
            WRITE (unit_nr, '(T3,A,T55,F25.14)') "Electronic kinetic energy:", e_kin
         END IF
         CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                           "DFT%PRINT%KINETIC_ENERGY")
      END IF
 
      ! Atomic Charges that require further computation
      CALL qs_scf_post_charges(input, logger, qs_env)
 
      ! Moments of charge distribution
      CALL qs_scf_post_moments(input, logger, qs_env, output_unit)
 
      ! Determine if we need to computer properties using the localized centers
      dft_section => section_vals_get_subs_vals(input, "DFT")
      localize_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
      loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
      CALL section_vals_get(localize_section, explicit=loc_explicit)
      CALL section_vals_get(loc_print_section, explicit=loc_print_explicit)
 
      ! Print_keys controlled by localization
      IF (loc_print_explicit) THEN
         print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_DIPOLES")
         p_loc = btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
         print_key => section_vals_get_subs_vals(loc_print_section, "TOTAL_DIPOLE")
         p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
         print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
         p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
         print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_SPREADS")
         p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
         print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CUBES")
         p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
         print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_STATES")
         p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
         print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
         p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
         print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
         p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
      ELSE
         p_loc = .false.
      END IF
      IF (loc_explicit) THEN
         p_loc_homo = (section_get_ival(localize_section, "STATES") == do_loc_homo .OR. &
                       section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
         p_loc_lumo = (section_get_ival(localize_section, "STATES") == do_loc_lumo .OR. &
                       section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
         p_loc_mixed = (section_get_ival(localize_section, "STATES") == do_loc_mixed) .AND. p_loc
         CALL section_vals_val_get(localize_section, "LIST_UNOCCUPIED", n_rep_val=n_rep)
      ELSE
         p_loc_homo = .false.
         p_loc_lumo = .false.
         p_loc_mixed = .false.
         n_rep = 0
      END IF
 
      IF (n_rep == 0 .AND. p_loc_lumo) THEN
         CALL cp_abort(__location__, "No LIST_UNOCCUPIED was specified, "// &
                       "therefore localization of unoccupied states will be skipped!")
         p_loc_lumo = .false.
      END IF
 
      ! Control for STM
      stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")
      CALL section_vals_get(stm_section, explicit=do_stm)
      nlumo_stm = 0
      IF (do_stm) nlumo_stm = section_get_ival(stm_section, "NLUMO")
 
      ! check for CUBES or openPMD (MOs and WANNIERS)
      mo_section = cube_or_openpmd(input, str_mo_cubes, str_mo_openpmd, logger)
 
      IF (loc_print_explicit) THEN
         do_wannier_cubes = btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
                                                             "WANNIER_CUBES"), cp_p_file)
      ELSE
         do_wannier_cubes = .false.
      END IF
      nlumo = section_get_ival(dft_section, mo_section%concat_to_relative("%NLUMO"))
      nhomo = section_get_ival(dft_section, mo_section%concat_to_relative("%NHOMO"))
 
      ! Setup the grids needed to compute a wavefunction given a vector..
      IF (((mo_section%do_output .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
         CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
                         pw_pools=pw_pools)
         CALL auxbas_pw_pool%create_pw(wf_r)
         CALL auxbas_pw_pool%create_pw(wf_g)
      END IF
 
      IF (dft_control%restricted) THEN
         !For ROKS useful only first term
         nspins = 1
      ELSE
         nspins = dft_control%nspins
      END IF
      !Some info about ROKS
      IF (dft_control%restricted .AND. (mo_section%do_output .OR. p_loc_homo)) THEN
         CALL cp_abort(__location__, "Unclear how we define MOs / localization in the restricted case ... ")
         ! It is possible to obtain Wannier centers for ROKS without rotations for SINGLE OCCUPIED ORBITALS
      END IF
      ! Makes the MOs eigenstates, computes eigenvalues, write cubes
      IF (do_kpoints) THEN
         cpwarn_if(mo_section%do_cubes(), warning_cube_kpoint)
         cpwarn_if(mo_section%do_openpmd(), warning_openpmd_kpoint)
      ELSE
         CALL get_qs_env(qs_env, &
                         mos=mos, &
                         matrix_ks=ks_rmpv)
         IF ((mo_section%do_output .AND. nhomo /= 0) .OR. do_stm) THEN
            CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
            IF (dft_control%do_admm) THEN
               CALL get_qs_env(qs_env, admm_env=admm_env)
               CALL make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env=admm_env)
            ELSE
               IF (dft_control%hairy_probes) THEN
                  scf_control%smear%do_smear = .false.
                  CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs, &
                                   hairy_probes=dft_control%hairy_probes, &
                                   probe=dft_control%probe)
               ELSE
                  CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
               END IF
            END IF
            DO ispin = 1, dft_control%nspins
               CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
               homo_lumo(ispin, 1) = mo_eigenvalues(homo)
            END DO
            has_homo = .true.
         END IF
         IF (mo_section%do_output .AND. nhomo /= 0) THEN
            DO ispin = 1, nspins
               ! Prints the cube files of OCCUPIED ORBITALS
               CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
                               eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
               CALL qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
                                          mo_coeff, wf_g, wf_r, particles, homo, ispin, mo_section)
            END DO
         END IF
      END IF
 
      ! Initialize the localization environment, needed e.g. for wannier functions and molecular states
      ! Gets localization info for the occupied orbs
      !  - Possibly gets wannier functions
      !  - Possibly gets molecular states
      IF (p_loc_homo) THEN
         IF (do_kpoints) THEN
            cpwarn("Localization not implemented for k-point calculations!")
         ELSEIF (dft_control%restricted &
                 .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_none) &
                 .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_jacobi)) THEN
            cpabort("ROKS works only with LOCALIZE METHOD NONE or JACOBI")
         ELSE
            ALLOCATE (occupied_orbs(dft_control%nspins))
            ALLOCATE (occupied_evals(dft_control%nspins))
            ALLOCATE (homo_localized(dft_control%nspins))
            DO ispin = 1, dft_control%nspins
               CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
                               eigenvalues=mo_eigenvalues)
               occupied_orbs(ispin) = mo_coeff
               occupied_evals(ispin)%array => mo_eigenvalues
               CALL cp_fm_create(homo_localized(ispin), occupied_orbs(ispin)%matrix_struct)
               CALL cp_fm_to_fm(occupied_orbs(ispin), homo_localized(ispin))
            END DO
 
            CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
            do_homo = .true.
 
            ALLOCATE (qs_loc_env_homo)
            CALL qs_loc_env_create(qs_loc_env_homo)
            CALL qs_loc_control_init(qs_loc_env_homo, localize_section, do_homo=do_homo)
            CALL qs_loc_init(qs_env, qs_loc_env_homo, localize_section, homo_localized, do_homo, &
                             mo_section%do_output, mo_loc_history=mo_loc_history)
            CALL get_localization_info(qs_env, qs_loc_env_homo, localize_section, homo_localized, &
                                       wf_r, wf_g, particles, occupied_orbs, occupied_evals, marked_states)
 
            !retain the homo_localized for future use
            IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
               CALL retain_history(mo_loc_history, homo_localized)
               CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
            END IF
 
            !write restart for localization of occupied orbitals
            CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
                                   homo_localized, do_homo)
            CALL cp_fm_release(homo_localized)
            DEALLOCATE (occupied_orbs)
            DEALLOCATE (occupied_evals)
            ! Print Total Dipole if the localization has been performed
            IF (qs_loc_env_homo%do_localize) THEN
               CALL loc_dipole(input, dft_control, qs_loc_env_homo, logger, qs_env)
            END IF
         END IF
      END IF
 
      ! Gets the lumos, and eigenvalues for the lumos, and localize them if requested
      IF (do_kpoints) THEN
         IF (mo_section%do_output .OR. p_loc_lumo) THEN
            ! nothing at the moment, not implemented
            cpwarn("Localization and MO related output not implemented for k-point calculations!")
         END IF
      ELSE
         compute_lumos = mo_section%do_output .AND. nlumo /= 0
         compute_lumos = compute_lumos .OR. p_loc_lumo
 
         DO ispin = 1, dft_control%nspins
            CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo)
            compute_lumos = compute_lumos .AND. homo == nmo
         END DO
 
         IF (mo_section%do_output .AND. .NOT. compute_lumos) THEN
 
            nlumo = section_get_ival(dft_section, mo_section%concat_to_relative("%NLUMO"))
            DO ispin = 1, dft_control%nspins
 
               CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo, eigenvalues=mo_eigenvalues)
               IF (nlumo > nmo - homo) THEN
                  ! this case not yet implemented
               ELSE
                  IF (nlumo == -1) THEN
                     nlumo = nmo - homo
                  END IF
                  IF (output_unit > 0) WRITE (output_unit, *) " "
                  IF (output_unit > 0) WRITE (output_unit, *) " Lowest eigenvalues of the unoccupied subspace spin ", ispin
                  IF (output_unit > 0) WRITE (output_unit, *) "---------------------------------------------"
                  IF (output_unit > 0) WRITE (output_unit, '(4(1X,1F16.8))') mo_eigenvalues(homo + 1:homo + nlumo)
 
                  ! Prints the cube files of UNOCCUPIED ORBITALS
                  CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
                  CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
                                          mo_coeff, wf_g, wf_r, particles, nlumo, homo, ispin, lumo=homo + 1, mo_section=mo_section)
               END IF
            END DO
 
         END IF
 
         IF (compute_lumos) THEN
            check_write = .true.
            min_lumos = nlumo
            IF (nlumo == 0) check_write = .false.
            IF (p_loc_lumo) THEN
               do_homo = .false.
               ALLOCATE (qs_loc_env_lumo)
               CALL qs_loc_env_create(qs_loc_env_lumo)
               CALL qs_loc_control_init(qs_loc_env_lumo, localize_section, do_homo=do_homo)
               min_lumos = max(maxval(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo)
            END IF
 
            ALLOCATE (unoccupied_orbs(dft_control%nspins))
            ALLOCATE (unoccupied_evals(dft_control%nspins))
            CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, min_lumos, nlumos)
            lumo_ptr => unoccupied_orbs
            DO ispin = 1, dft_control%nspins
               has_lumo = .true.
               homo_lumo(ispin, 2) = unoccupied_evals(ispin)%array(1)
               CALL get_mo_set(mo_set=mos(ispin), homo=homo)
               IF (check_write) THEN
                  IF (p_loc_lumo .AND. nlumo /= -1) nlumos = min(nlumo, nlumos)
                  ! Prints the cube files of UNOCCUPIED ORBITALS
                  CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
                                          unoccupied_orbs(ispin), wf_g, wf_r, particles, nlumos, homo, ispin, mo_section=mo_section)
               END IF
            END DO
 
            IF (p_loc_lumo) THEN
               ALLOCATE (lumo_localized(dft_control%nspins))
               DO ispin = 1, dft_control%nspins
                  CALL cp_fm_create(lumo_localized(ispin), unoccupied_orbs(ispin)%matrix_struct)
                  CALL cp_fm_to_fm(unoccupied_orbs(ispin), lumo_localized(ispin))
               END DO
               CALL qs_loc_init(qs_env, qs_loc_env_lumo, localize_section, lumo_localized, do_homo, mo_section%do_output, &
                                evals=unoccupied_evals)
               CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, &
                                    loc_coeff=unoccupied_orbs)
               CALL get_localization_info(qs_env, qs_loc_env_lumo, localize_section, &
                                          lumo_localized, wf_r, wf_g, particles, &
                                          unoccupied_orbs, unoccupied_evals, marked_states)
               CALL loc_write_restart(qs_loc_env_lumo, loc_print_section, mos, homo_localized, do_homo, &
                                      evals=unoccupied_evals)
               lumo_ptr => lumo_localized
            END IF
         END IF
 
         IF (has_homo .AND. has_lumo) THEN
            IF (output_unit > 0) WRITE (output_unit, *) " "
            DO ispin = 1, dft_control%nspins
               IF (.NOT. scf_control%smear%do_smear) THEN
                  gap = homo_lumo(ispin, 2) - homo_lumo(ispin, 1)
                  IF (output_unit > 0) WRITE (output_unit, '(T2,A,F12.6)') &
                     "HOMO - LUMO gap [eV] :", gap*evolt
               END IF
            END DO
         END IF
      END IF
 
      IF (p_loc_mixed) THEN
         IF (do_kpoints) THEN
            cpwarn("Localization not implemented for k-point calculations!")
         ELSEIF (dft_control%restricted) THEN
            IF (output_unit > 0) WRITE (output_unit, *) &
               " Unclear how we define MOs / localization in the restricted case... skipping"
         ELSE
 
            ALLOCATE (mixed_orbs(dft_control%nspins))
            ALLOCATE (mixed_evals(dft_control%nspins))
            ALLOCATE (mixed_localized(dft_control%nspins))
            DO ispin = 1, dft_control%nspins
               CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
                               eigenvalues=mo_eigenvalues)
               mixed_orbs(ispin) = mo_coeff
               mixed_evals(ispin)%array => mo_eigenvalues
               CALL cp_fm_create(mixed_localized(ispin), mixed_orbs(ispin)%matrix_struct)
               CALL cp_fm_to_fm(mixed_orbs(ispin), mixed_localized(ispin))
            END DO
 
            CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
            do_homo = .false.
            do_mixed = .true.
            total_zeff_corr = scf_env%sum_zeff_corr
            ALLOCATE (qs_loc_env_mixed)
            CALL qs_loc_env_create(qs_loc_env_mixed)
            CALL qs_loc_control_init(qs_loc_env_mixed, localize_section, do_homo=do_homo, do_mixed=do_mixed)
            CALL qs_loc_init(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, do_homo, &
                             mo_section%do_output, mo_loc_history=mo_loc_history, tot_zeff_corr=total_zeff_corr, &
                             do_mixed=do_mixed)
 
            DO ispin = 1, dft_control%nspins
               CALL cp_fm_get_info(mixed_localized(ispin), ncol_global=nchk_nmoloc)
            END DO
 
            CALL get_localization_info(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, &
                                       wf_r, wf_g, particles, mixed_orbs, mixed_evals, marked_states)
 
            !retain the homo_localized for future use
            IF (qs_loc_env_mixed%localized_wfn_control%use_history) THEN
               CALL retain_history(mo_loc_history, mixed_localized)
               CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
            END IF
 
            !write restart for localization of occupied orbitals
            CALL loc_write_restart(qs_loc_env_mixed, loc_print_section, mos, &
                                   mixed_localized, do_homo, do_mixed=do_mixed)
            CALL cp_fm_release(mixed_localized)
            DEALLOCATE (mixed_orbs)
            DEALLOCATE (mixed_evals)
         END IF
      END IF
 
      ! Deallocate grids needed to compute wavefunctions
      IF (((mo_section%do_output .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
         CALL auxbas_pw_pool%give_back_pw(wf_r)
         CALL auxbas_pw_pool%give_back_pw(wf_g)
      END IF
 
      ! Destroy the localization environment
      IF (.NOT. do_kpoints) THEN
         IF (p_loc_homo) THEN
            CALL qs_loc_env_release(qs_loc_env_homo)
            DEALLOCATE (qs_loc_env_homo)
         END IF
         IF (p_loc_lumo) THEN
            CALL qs_loc_env_release(qs_loc_env_lumo)
            DEALLOCATE (qs_loc_env_lumo)
         END IF
         IF (p_loc_mixed) THEN
            CALL qs_loc_env_release(qs_loc_env_mixed)
            DEALLOCATE (qs_loc_env_mixed)
         END IF
      END IF
 
      ! generate a mix of wfns, and write to a restart
      IF (do_kpoints) THEN
         ! nothing at the moment, not implemented
      ELSE
         CALL get_qs_env(qs_env, matrix_s=matrix_s, para_env=para_env)
         CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, &
                      output_unit, unoccupied_orbs=lumo_ptr, scf_env=scf_env, &
                      matrix_s=matrix_s, marked_states=marked_states)
 
         IF (p_loc_lumo) CALL cp_fm_release(lumo_localized)
      END IF
      IF (ASSOCIATED(marked_states)) THEN
         DEALLOCATE (marked_states)
      END IF
 
      ! This is just a deallocation for printing MO_CUBES or TDDFPT
      IF (.NOT. do_kpoints) THEN
         IF (compute_lumos) THEN
            DO ispin = 1, dft_control%nspins
               DEALLOCATE (unoccupied_evals(ispin)%array)
               CALL cp_fm_release(unoccupied_orbs(ispin))
            END DO
            DEALLOCATE (unoccupied_evals)
            DEALLOCATE (unoccupied_orbs)
         END IF
      END IF
 
      !stm images
      IF (do_stm) THEN
         IF (do_kpoints) THEN
            cpwarn("STM not implemented for k-point calculations!")
         ELSE
            NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
            IF (nlumo_stm > 0) THEN
               ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
               ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
               CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
                                  nlumo_stm, nlumos)
            END IF
 
            CALL th_stm_image(qs_env, stm_section, particles, unoccupied_orbs_stm, &
                              unoccupied_evals_stm)
 
            IF (nlumo_stm > 0) THEN
               DO ispin = 1, dft_control%nspins
                  DEALLOCATE (unoccupied_evals_stm(ispin)%array)
               END DO
               DEALLOCATE (unoccupied_evals_stm)
               CALL cp_fm_release(unoccupied_orbs_stm)
            END IF
         END IF
      END IF
 
      ! Write molden file including unoccupied orbitals for OT calculations
      IF (.NOT. do_kpoints) THEN
         sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
         CALL section_vals_val_get(sprint_section, "OT_NLUMO", i_val=nlumo_molden)
         IF (nlumo_molden /= 0 .AND. scf_env%method == ot_method_nr) THEN
            CALL get_qs_env(qs_env, mos=mos, qs_kind_set=qs_kind_set, &
                            particle_set=particle_set, cell=cell)
            ALLOCATE (unoccupied_orbs(dft_control%nspins))
            ALLOCATE (unoccupied_evals(dft_control%nspins))
            CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, &
                               nlumo_molden, nlumos)
            IF (output_unit > 0) THEN
               WRITE (output_unit, '(/,T2,A,I6,A)') &
                  "MO_MOLDEN| Writing ", nlumos, " unoccupied orbitals to molden file"
            END IF
            CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell, &
                                  unoccupied_orbs=unoccupied_orbs, &
                                  unoccupied_evals=unoccupied_evals, &
                                  qs_env=qs_env, calc_energies=.true.)
            DO ispin = 1, dft_control%nspins
               DEALLOCATE (unoccupied_evals(ispin)%array)
               CALL cp_fm_release(unoccupied_orbs(ispin))
            END DO
            DEALLOCATE (unoccupied_evals)
            DEALLOCATE (unoccupied_orbs)
         END IF
      END IF
 
      ! Print coherent X-ray diffraction spectrum
      CALL qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
 
      ! Calculation of Electric Field Gradients
      CALL qs_scf_post_efg(input, logger, qs_env)
 
      ! Calculation of ET
      CALL qs_scf_post_et(input, qs_env, dft_control)
 
      ! Calculation of EPR Hyperfine Coupling Tensors
      CALL qs_scf_post_epr(input, logger, qs_env)
 
      ! Calculation of properties needed for BASIS_MOLOPT optimizations
      CALL qs_scf_post_molopt(input, logger, qs_env)
 
      ! Calculate ELF
      CALL qs_scf_post_elf(input, logger, qs_env)
 
      ! Use Wannier90 interface
      CALL wannier90_interface(input, logger, qs_env)
 
      IF (my_do_mp2) THEN
         ! Get everything back
         DO ispin = 1, dft_control%nspins
            CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
         END DO
         CALL qs_rho_update_rho(rho, qs_env=qs_env)
         CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
      END IF
 
      CALL cp_openpmd_close_iterations()
 
      CALL timestop(handle)
 
   END SUBROUTINE scf_post_calculation_gpw
 
! **************************************************************************************************
!> \brief Gets the lumos, and eigenvalues for the lumos
!> \param qs_env ...
!> \param scf_env ...
!> \param unoccupied_orbs ...
!> \param unoccupied_evals ...
!> \param nlumo ...
!> \param nlumos ...
! **************************************************************************************************
   SUBROUTINE make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
 
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(qs_scf_env_type), POINTER                     :: scf_env
      TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT)      :: unoccupied_orbs
      TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER        :: unoccupied_evals
      INTEGER, INTENT(IN)                                :: nlumo
      INTEGER, INTENT(OUT)                               :: nlumos
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'make_lumo_gpw'
 
      INTEGER                                            :: handle, homo, ispin, n, nao, nmo, &
                                                            output_unit
      TYPE(admm_type), POINTER                           :: admm_env
      TYPE(cp_blacs_env_type), POINTER                   :: blacs_env
      TYPE(cp_fm_struct_type), POINTER                   :: fm_struct_tmp
      TYPE(cp_fm_type), POINTER                          :: mo_coeff
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: ks_rmpv, matrix_s
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(mo_set_type), DIMENSION(:), POINTER           :: mos
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(preconditioner_type), POINTER                 :: local_preconditioner
      TYPE(scf_control_type), POINTER                    :: scf_control
 
      CALL timeset(routinen, handle)
 
      NULLIFY (mos, ks_rmpv, scf_control, dft_control, admm_env, para_env, blacs_env)
      CALL get_qs_env(qs_env, &
                      mos=mos, &
                      matrix_ks=ks_rmpv, &
                      scf_control=scf_control, &
                      dft_control=dft_control, &
                      matrix_s=matrix_s, &
                      admm_env=admm_env, &
                      para_env=para_env, &
                      blacs_env=blacs_env)
 
      logger => cp_get_default_logger()
      output_unit = cp_logger_get_default_io_unit(logger)
 
      DO ispin = 1, dft_control%nspins
         NULLIFY (unoccupied_evals(ispin)%array)
         ! Always write eigenvalues
         IF (output_unit > 0) WRITE (output_unit, *) " "
         IF (output_unit > 0) WRITE (output_unit, *) " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
         IF (output_unit > 0) WRITE (output_unit, fmt='(1X,A)') "-----------------------------------------------------"
         CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
         CALL cp_fm_get_info(mo_coeff, nrow_global=n)
         nlumos = max(1, min(nlumo, nao - nmo))
         IF (nlumo == -1) nlumos = nao - nmo
         ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
         CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
                                  nrow_global=n, ncol_global=nlumos)
         CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
         CALL cp_fm_struct_release(fm_struct_tmp)
         CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
 
         ! the full_all preconditioner makes not much sense for lumos search
         NULLIFY (local_preconditioner)
         IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
            local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
            ! this one can for sure not be right (as it has to match a given C0)
            IF (local_preconditioner%in_use == ot_precond_full_all) THEN
               NULLIFY (local_preconditioner)
            END IF
         END IF
 
         ! If we do ADMM, we add have to modify the Kohn-Sham matrix
         IF (dft_control%do_admm) THEN
            CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
         END IF
 
         CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
                             matrix_c_fm=unoccupied_orbs(ispin), &
                             matrix_orthogonal_space_fm=mo_coeff, &
                             eps_gradient=scf_control%eps_lumos, &
                             preconditioner=local_preconditioner, &
                             iter_max=scf_control%max_iter_lumos, &
                             size_ortho_space=nmo)
 
         CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
                                             unoccupied_evals(ispin)%array, scr=output_unit, &
                                             ionode=output_unit > 0)
 
         ! If we do ADMM, we restore the original Kohn-Sham matrix
         IF (dft_control%do_admm) THEN
            CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
         END IF
 
      END DO
 
      CALL timestop(handle)
 
   END SUBROUTINE make_lumo_gpw
! **************************************************************************************************
!> \brief Computes and Prints Atomic Charges with several methods
!> \param input ...
!> \param logger ...
!> \param qs_env the qs_env in which the qs_env lives
! **************************************************************************************************
   SUBROUTINE qs_scf_post_charges(input, logger, qs_env)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_charges'
 
      INTEGER                                            :: handle, print_level, unit_nr
      LOGICAL                                            :: do_kpoints, print_it
      TYPE(section_vals_type), POINTER                   :: density_fit_section, print_key
 
      CALL timeset(routinen, handle)
 
      CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
 
      ! Mulliken charges require no further computation and are printed from write_mo_free_results
 
      ! Compute the Lowdin charges
      print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOWDIN", extension=".lowdin", &
                                        log_filename=.false.)
         print_level = 1
         CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
         IF (print_it) print_level = 2
         CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
         IF (print_it) print_level = 3
         CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
         CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%LOWDIN")
      END IF
 
      ! Compute the RESP charges
      CALL resp_fit(qs_env)
 
      ! Compute the Density Derived Atomic Point charges with the Bloechl scheme
      print_key => section_vals_get_subs_vals(input, "PROPERTIES%FIT_CHARGE")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         unit_nr = cp_print_key_unit_nr(logger, input, "PROPERTIES%FIT_CHARGE", extension=".Fitcharge", &
                                        log_filename=.false.)
         density_fit_section => section_vals_get_subs_vals(input, "DFT%DENSITY_FITTING")
         CALL get_ddapc(qs_env, .false., density_fit_section, iwc=unit_nr)
         CALL cp_print_key_finished_output(unit_nr, logger, input, "PROPERTIES%FIT_CHARGE")
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_charges
 
! **************************************************************************************************
!> \brief Computes and prints the Cube Files for MO
!> \param input ...
!> \param dft_section ...
!> \param dft_control ...
!> \param logger ...
!> \param qs_env the qs_env in which the qs_env lives
!> \param mo_coeff ...
!> \param wf_g ...
!> \param wf_r ...
!> \param particles ...
!> \param homo ...
!> \param ispin ...
!> \param mo_section ...
! **************************************************************************************************
   SUBROUTINE qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
                                    mo_coeff, wf_g, wf_r, particles, homo, ispin, mo_section)
      TYPE(section_vals_type), POINTER                   :: input, dft_section
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(cp_fm_type), INTENT(IN)                       :: mo_coeff
      TYPE(pw_c1d_gs_type), INTENT(INOUT)                :: wf_g
      TYPE(pw_r3d_rs_type), INTENT(INOUT)                :: wf_r
      TYPE(particle_list_type), POINTER                  :: particles
      INTEGER, INTENT(IN)                                :: homo, ispin
      TYPE(cp_section_key)                               :: mo_section
 
      CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_occ_cubes'
 
      CHARACTER(LEN=default_path_length)                 :: filename, my_pos_cube, title
      INTEGER                                            :: handle, i, ir, ivector, n_rep, nhomo, &
                                                            nlist, unit_nr
      INTEGER, DIMENSION(:), POINTER                     :: list, list_index
      LOGICAL                                            :: append_cube, mpi_io
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(cell_type), POINTER                           :: cell
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
 
      CALL timeset(routinen, handle)
 
#ifndef __OPENPMD
      ! Error should usually be caught earlier as PRINT%MO_OPENPMD is not added to the input section
      ! if openPMD is not activated
      cpassert(mo_section%grid_output /= grid_output_openpmd)
#endif
 
      NULLIFY (list_index)
 
      IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, mo_section%relative_section_key) &
 , cp_p_file) .AND. section_get_lval(dft_section, mo_section%concat_to_relative(section_key_do_write(mo_section%grid_output)))) THEN
         nhomo = section_get_ival(dft_section, mo_section%concat_to_relative("%NHOMO"))
         ! For openPMD, refer to access modes instead of APPEND key
         IF (mo_section%grid_output == grid_output_cubes) THEN
            append_cube = section_get_lval(dft_section, mo_section%concat_to_relative("%APPEND"))
         END IF
         my_pos_cube = "REWIND"
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         END IF
         CALL section_vals_val_get(dft_section, mo_section%concat_to_relative("%HOMO_LIST"), n_rep_val=n_rep)
         IF (n_rep > 0) THEN ! write the cubes of the list
            nlist = 0
            DO ir = 1, n_rep
               NULLIFY (list)
               CALL section_vals_val_get(dft_section, mo_section%concat_to_relative("%HOMO_LIST"), i_rep_val=ir, &
                                         i_vals=list)
               IF (ASSOCIATED(list)) THEN
                  CALL reallocate(list_index, 1, nlist + SIZE(list))
                  DO i = 1, SIZE(list)
                     list_index(i + nlist) = list(i)
                  END DO
                  nlist = nlist + SIZE(list)
               END IF
            END DO
         ELSE
 
            IF (nhomo == -1) nhomo = homo
            nlist = homo - max(1, homo - nhomo + 1) + 1
            ALLOCATE (list_index(nlist))
            DO i = 1, nlist
               list_index(i) = max(1, homo - nhomo + 1) + i - 1
            END DO
         END IF
         DO i = 1, nlist
            ivector = list_index(i)
            CALL get_qs_env(qs_env=qs_env, &
                            atomic_kind_set=atomic_kind_set, &
                            qs_kind_set=qs_kind_set, &
                            cell=cell, &
                            particle_set=particle_set, &
                            pw_env=pw_env)
            CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
                                        cell, dft_control, particle_set, pw_env)
            WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
            mpi_io = .true.
 
            unit_nr = mo_section%print_key_unit_nr( &
                      logger, &
                      input, &
                      mo_section%absolute_section_key, &
                      extension=".cube", &
                      middle_name=trim(filename), &
                      file_position=my_pos_cube, &
                      log_filename=.false., &
                      mpi_io=mpi_io, &
                      openpmd_basename="dft-mo", &
                      openpmd_unit_dimension=openpmd_unit_dimension_wavefunction, &
                      openpmd_unit_si=openpmd_unit_si_wavefunction, &
                      sim_time=qs_env%sim_time)
            WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
            CALL mo_section%write_pw(wf_r, unit_nr, title, particles=particles, &
                                     stride=section_get_ivals(dft_section, mo_section%concat_to_relative("%STRIDE")), &
                                     max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
                                     mpi_io=mpi_io)
            CALL mo_section%print_key_finished_output(unit_nr, logger, input, mo_section%absolute_section_key, mpi_io=mpi_io)
         END DO
         IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_occ_cubes
 
! **************************************************************************************************
!> \brief Computes and prints the Cube Files for MO
!> \param input ...
!> \param dft_section ...
!> \param dft_control ...
!> \param logger ...
!> \param qs_env the qs_env in which the qs_env lives
!> \param unoccupied_orbs ...
!> \param wf_g ...
!> \param wf_r ...
!> \param particles ...
!> \param nlumos ...
!> \param homo ...
!> \param ispin ...
!> \param lumo ...
!> \param mo_section ...
! **************************************************************************************************
   SUBROUTINE qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
                                      unoccupied_orbs, wf_g, wf_r, particles, nlumos, homo, ispin, lumo, mo_section)
 
      TYPE(section_vals_type), POINTER                   :: input, dft_section
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(cp_fm_type), INTENT(IN)                       :: unoccupied_orbs
      TYPE(pw_c1d_gs_type), INTENT(INOUT)                :: wf_g
      TYPE(pw_r3d_rs_type), INTENT(INOUT)                :: wf_r
      TYPE(particle_list_type), POINTER                  :: particles
      INTEGER, INTENT(IN)                                :: nlumos, homo, ispin
      INTEGER, INTENT(IN), OPTIONAL                      :: lumo
      TYPE(cp_section_key)                               :: mo_section
 
      CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_unocc_cubes'
 
      CHARACTER(LEN=default_path_length)                 :: filename, my_pos_cube, title
      INTEGER                                            :: handle, ifirst, index_mo, ivector, &
                                                            unit_nr
      LOGICAL                                            :: append_cube, mpi_io
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(cell_type), POINTER                           :: cell
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
 
      CALL timeset(routinen, handle)
 
#ifndef __OPENPMD
      ! Error should usually be caught earlier as PRINT%MO_OPENPMD is not added to the input section
      ! if openPMD is not activated
      cpassert(mo_section%grid_output /= grid_output_openpmd)
#endif
 
      IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, mo_section%relative_section_key), cp_p_file) &
          .AND. section_get_lval(dft_section, mo_section%concat_to_relative(section_key_do_write(mo_section%grid_output)))) THEN
         NULLIFY (qs_kind_set, particle_set, pw_env, cell)
         ! For openPMD, refer to access modes instead of APPEND key
         IF (mo_section%grid_output == grid_output_cubes) THEN
            append_cube = section_get_lval(dft_section, mo_section%concat_to_relative("%APPEND"))
         END IF
         my_pos_cube = "REWIND"
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         END IF
         ifirst = 1
         IF (PRESENT(lumo)) ifirst = lumo
         DO ivector = ifirst, ifirst + nlumos - 1
            CALL get_qs_env(qs_env=qs_env, &
                            atomic_kind_set=atomic_kind_set, &
                            qs_kind_set=qs_kind_set, &
                            cell=cell, &
                            particle_set=particle_set, &
                            pw_env=pw_env)
            CALL calculate_wavefunction(unoccupied_orbs, ivector, wf_r, wf_g, atomic_kind_set, &
                                        qs_kind_set, cell, dft_control, particle_set, pw_env)
 
            IF (ifirst == 1) THEN
               index_mo = homo + ivector
            ELSE
               index_mo = ivector
            END IF
            WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", index_mo, "_", ispin
            mpi_io = .true.
 
            unit_nr = mo_section%print_key_unit_nr( &
                      logger, &
                      input, &
                      mo_section%absolute_section_key, &
                      extension=".cube", &
                      middle_name=trim(filename), &
                      file_position=my_pos_cube, &
                      log_filename=.false., &
                      mpi_io=mpi_io, &
                      openpmd_basename="dft-mo", &
                      openpmd_unit_dimension=openpmd_unit_dimension_wavefunction, &
                      openpmd_unit_si=openpmd_unit_si_wavefunction, &
                      sim_time=qs_env%sim_time)
            WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
            CALL mo_section%write_pw(wf_r, unit_nr, title, particles=particles, &
                                     stride=section_get_ivals(dft_section, mo_section%concat_to_relative("%STRIDE")), &
                                     max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
                                     mpi_io=mpi_io)
            CALL mo_section%print_key_finished_output(unit_nr, logger, input, mo_section%absolute_section_key, mpi_io=mpi_io)
 
         END DO
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_unocc_cubes
 
! **************************************************************************************************
!> \brief Computes and prints electric moments
!> \param input ...
!> \param logger ...
!> \param qs_env the qs_env in which the qs_env lives
!> \param output_unit ...
! **************************************************************************************************
   SUBROUTINE qs_scf_post_moments(input, logger, qs_env, output_unit)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
      INTEGER, INTENT(IN)                                :: output_unit
 
      CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_moments'
 
      CHARACTER(LEN=default_path_length)                 :: filename
      INTEGER                                            :: handle, max_nmo, maxmom, reference, &
                                                            unit_nr
      LOGICAL                                            :: com_nl, do_kpoints, magnetic, periodic, &
                                                            second_ref_point, vel_reprs
      REAL(kind=dp), DIMENSION(:), POINTER               :: ref_point
      TYPE(section_vals_type), POINTER                   :: print_key
 
      CALL timeset(routinen, handle)
 
      print_key => section_vals_get_subs_vals(section_vals=input, &
                                              subsection_name="DFT%PRINT%MOMENTS")
 
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
 
         maxmom = section_get_ival(section_vals=input, &
                                   keyword_name="DFT%PRINT%MOMENTS%MAX_MOMENT")
         periodic = section_get_lval(section_vals=input, &
                                     keyword_name="DFT%PRINT%MOMENTS%PERIODIC")
         reference = section_get_ival(section_vals=input, &
                                      keyword_name="DFT%PRINT%MOMENTS%REFERENCE")
         magnetic = section_get_lval(section_vals=input, &
                                     keyword_name="DFT%PRINT%MOMENTS%MAGNETIC")
         vel_reprs = section_get_lval(section_vals=input, &
                                      keyword_name="DFT%PRINT%MOMENTS%VEL_REPRS")
         com_nl = section_get_lval(section_vals=input, &
                                   keyword_name="DFT%PRINT%MOMENTS%COM_NL")
         second_ref_point = section_get_lval(section_vals=input, &
                                             keyword_name="DFT%PRINT%MOMENTS%SECOND_REFERENCE_POINT")
         max_nmo = section_get_ival(section_vals=input, &
                                    keyword_name="DFT%PRINT%MOMENTS%MAX_NMO")
 
         NULLIFY (ref_point)
         CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
         unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
                                        print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
                                        middle_name="moments", log_filename=.false.)
 
         IF (output_unit > 0) THEN
            IF (unit_nr /= output_unit) THEN
               INQUIRE (unit=unit_nr, name=filename)
               WRITE (unit=output_unit, fmt="(/,T2,A,2(/,T3,A),/)") &
                  "MOMENTS", "The electric/magnetic moments are written to file:", &
                  trim(filename)
            ELSE
               WRITE (unit=output_unit, fmt="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
            END IF
         END IF
 
         CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
 
         IF (do_kpoints) THEN
            CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, unit_nr)
         ELSE
            IF (periodic) THEN
               CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
            ELSE
               CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
            END IF
         END IF
 
         CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
                                           basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
 
         IF (second_ref_point) THEN
            reference = section_get_ival(section_vals=input, &
                                         keyword_name="DFT%PRINT%MOMENTS%REFERENCE_2")
 
            NULLIFY (ref_point)
            CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT_2", r_vals=ref_point)
            unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
                                           print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
                                           middle_name="moments_refpoint_2", log_filename=.false.)
 
            IF (output_unit > 0) THEN
               IF (unit_nr /= output_unit) THEN
                  INQUIRE (unit=unit_nr, name=filename)
                  WRITE (unit=output_unit, fmt="(/,T2,A,2(/,T3,A),/)") &
                     "MOMENTS", "The electric/magnetic moments for the second reference point are written to file:", &
                     trim(filename)
               ELSE
                  WRITE (unit=output_unit, fmt="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
               END IF
            END IF
            IF (do_kpoints) THEN
               CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, unit_nr)
            ELSE
               IF (periodic) THEN
                  CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
               ELSE
                  CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
               END IF
            END IF
            CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
                                              basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
         END IF
 
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_moments
 
! **************************************************************************************************
!> \brief Computes and prints the X-ray diffraction spectrum.
!> \param input ...
!> \param dft_section ...
!> \param logger ...
!> \param qs_env the qs_env in which the qs_env lives
!> \param output_unit ...
! **************************************************************************************************
   SUBROUTINE qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
 
      TYPE(section_vals_type), POINTER                   :: input, dft_section
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
      INTEGER, INTENT(IN)                                :: output_unit
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'qs_scf_post_xray'
 
      CHARACTER(LEN=default_path_length)                 :: filename
      INTEGER                                            :: handle, unit_nr
      REAL(kind=dp)                                      :: q_max
      TYPE(section_vals_type), POINTER                   :: print_key
 
      CALL timeset(routinen, handle)
 
      print_key => section_vals_get_subs_vals(section_vals=input, &
                                              subsection_name="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
 
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         q_max = section_get_rval(section_vals=dft_section, &
                                  keyword_name="PRINT%XRAY_DIFFRACTION_SPECTRUM%Q_MAX")
         unit_nr = cp_print_key_unit_nr(logger=logger, &
                                        basis_section=input, &
                                        print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM", &
                                        extension=".dat", &
                                        middle_name="xrd", &
                                        log_filename=.false.)
         IF (output_unit > 0) THEN
            INQUIRE (unit=unit_nr, name=filename)
            WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
               "X-RAY DIFFRACTION SPECTRUM"
            IF (unit_nr /= output_unit) THEN
               WRITE (unit=output_unit, fmt="(/,T3,A,/,/,T3,A,/)") &
                  "The coherent X-ray diffraction spectrum is written to the file:", &
                  trim(filename)
            END IF
         END IF
         CALL xray_diffraction_spectrum(qs_env=qs_env, &
                                        unit_number=unit_nr, &
                                        q_max=q_max)
         CALL cp_print_key_finished_output(unit_nr=unit_nr, &
                                           logger=logger, &
                                           basis_section=input, &
                                           print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_xray
 
! **************************************************************************************************
!> \brief Computes and prints Electric Field Gradient
!> \param input ...
!> \param logger ...
!> \param qs_env the qs_env in which the qs_env lives
! **************************************************************************************************
   SUBROUTINE qs_scf_post_efg(input, logger, qs_env)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'qs_scf_post_efg'
 
      INTEGER                                            :: handle
      TYPE(section_vals_type), POINTER                   :: print_key
 
      CALL timeset(routinen, handle)
 
      print_key => section_vals_get_subs_vals(section_vals=input, &
                                              subsection_name="DFT%PRINT%ELECTRIC_FIELD_GRADIENT")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
                cp_p_file)) THEN
         CALL qs_efg_calc(qs_env=qs_env)
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_efg
 
! **************************************************************************************************
!> \brief Computes the Electron Transfer Coupling matrix element
!> \param input ...
!> \param qs_env the qs_env in which the qs_env lives
!> \param dft_control ...
! **************************************************************************************************
   SUBROUTINE qs_scf_post_et(input, qs_env, dft_control)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(dft_control_type), POINTER                    :: dft_control
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'qs_scf_post_et'
 
      INTEGER                                            :: handle, ispin
      LOGICAL                                            :: do_et
      TYPE(cp_fm_type), DIMENSION(:), POINTER            :: my_mos
      TYPE(section_vals_type), POINTER                   :: et_section
 
      CALL timeset(routinen, handle)
 
      do_et = .false.
      et_section => section_vals_get_subs_vals(input, "PROPERTIES%ET_COUPLING")
      CALL section_vals_get(et_section, explicit=do_et)
      IF (do_et) THEN
         IF (qs_env%et_coupling%first_run) THEN
            NULLIFY (my_mos)
            ALLOCATE (my_mos(dft_control%nspins))
            ALLOCATE (qs_env%et_coupling%et_mo_coeff(dft_control%nspins))
            DO ispin = 1, dft_control%nspins
               CALL cp_fm_create(matrix=my_mos(ispin), &
                                 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
                                 name="FIRST_RUN_COEFF"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
               CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
                                my_mos(ispin))
            END DO
            CALL set_et_coupling_type(qs_env%et_coupling, et_mo_coeff=my_mos)
            DEALLOCATE (my_mos)
         END IF
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_et
 
! **************************************************************************************************
!> \brief compute the electron localization function
!>
!> \param input ...
!> \param logger ...
!> \param qs_env ...
!> \par History
!>      2012-07 Created [MI]
! **************************************************************************************************
   SUBROUTINE qs_scf_post_elf(input, logger, qs_env)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'qs_scf_post_elf'
 
      CHARACTER(LEN=default_path_length)                 :: filename, mpi_filename, my_pos_cube, &
                                                            title
      INTEGER                                            :: handle, ispin, output_unit, unit_nr
      LOGICAL                                            :: append_cube, gapw, mpi_io
      REAL(dp)                                           :: rho_cutoff
      TYPE(cp_section_key)                               :: elf_section_key
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(particle_list_type), POINTER                  :: particles
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(pw_pool_p_type), DIMENSION(:), POINTER        :: pw_pools
      TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
      TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:)    :: elf_r
      TYPE(qs_subsys_type), POINTER                      :: subsys
      TYPE(section_vals_type), POINTER                   :: elf_section
 
      CALL timeset(routinen, handle)
      output_unit = cp_logger_get_default_io_unit(logger)
 
      elf_section_key = cube_or_openpmd(input, str_elf_cubes, str_elf_openpmd, logger)
 
      elf_section => section_vals_get_subs_vals(input, elf_section_key%absolute_section_key)
      IF (elf_section_key%do_output) THEN
 
         NULLIFY (dft_control, pw_env, auxbas_pw_pool, pw_pools, particles, subsys)
         CALL get_qs_env(qs_env, dft_control=dft_control, pw_env=pw_env, subsys=subsys)
         CALL qs_subsys_get(subsys, particles=particles)
 
         gapw = dft_control%qs_control%gapw
         IF (.NOT. gapw) THEN
            ! allocate
            ALLOCATE (elf_r(dft_control%nspins))
            CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
                            pw_pools=pw_pools)
            DO ispin = 1, dft_control%nspins
               CALL auxbas_pw_pool%create_pw(elf_r(ispin))
               CALL pw_zero(elf_r(ispin))
            END DO
 
            IF (output_unit > 0) THEN
               WRITE (unit=output_unit, fmt="(/,T15,A,/)") &
                  " ----- ELF is computed on the real space grid -----"
            END IF
            rho_cutoff = section_get_rval(elf_section, "density_cutoff")
            CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
 
            ! write ELF into cube file
 
            ! For openPMD, refer to access modes instead of APPEND key
            IF (elf_section_key%grid_output == grid_output_cubes) THEN
               append_cube = section_get_lval(elf_section, "APPEND")
            END IF
            my_pos_cube = "REWIND"
            IF (append_cube) THEN
               my_pos_cube = "APPEND"
            END IF
 
            DO ispin = 1, dft_control%nspins
               WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
               WRITE (title, *) "ELF spin ", ispin
               mpi_io = .true.
               unit_nr = elf_section_key%print_key_unit_nr( &
                         logger, &
                         input, &
                         elf_section_key%absolute_section_key, &
                         extension=".cube", &
                         middle_name=trim(filename), &
                         file_position=my_pos_cube, &
                         log_filename=.false., &
                         mpi_io=mpi_io, &
                         fout=mpi_filename, &
                         openpmd_basename="dft-elf", &
                         openpmd_unit_dimension=openpmd_unit_dimension_dimensionless, &
                         openpmd_unit_si=openpmd_unit_si_dimensionless, &
                         sim_time=qs_env%sim_time)
               IF (output_unit > 0) THEN
                  IF (.NOT. mpi_io) THEN
                     INQUIRE (unit=unit_nr, name=filename)
                  ELSE
                     filename = mpi_filename
                  END IF
                  WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
                     "ELF is written in "//elf_section_key%format_name//" file format to the file:", &
                     trim(filename)
               END IF
 
               CALL elf_section_key%write_pw(elf_r(ispin), unit_nr, title, particles=particles, &
                                             stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
               CALL elf_section_key%print_key_finished_output( &
                  unit_nr, &
                  logger, &
                  input, &
                  elf_section_key%absolute_section_key, &
                  mpi_io=mpi_io)
 
               CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
            END DO
 
            ! deallocate
            DEALLOCATE (elf_r)
 
         ELSE
            ! not implemented
            cpwarn("ELF not implemented for GAPW calculations!")
         END IF
 
      END IF ! print key
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_elf
 
! **************************************************************************************************
!> \brief computes the condition number of the overlap matrix and
!>      prints the value of the total energy. This is needed
!>      for BASIS_MOLOPT optimizations
!> \param input ...
!> \param logger ...
!> \param qs_env the qs_env in which the qs_env lives
!> \par History
!>      2007-07 Created [Joost VandeVondele]
! **************************************************************************************************
   SUBROUTINE qs_scf_post_molopt(input, logger, qs_env)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_molopt'
 
      INTEGER                                            :: handle, nao, unit_nr
      REAL(kind=dp)                                      :: s_cond_number
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:)           :: eigenvalues
      TYPE(cp_fm_struct_type), POINTER                   :: ao_ao_fmstruct
      TYPE(cp_fm_type)                                   :: fm_s, fm_work
      TYPE(cp_fm_type), POINTER                          :: mo_coeff
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_s
      TYPE(mo_set_type), DIMENSION(:), POINTER           :: mos
      TYPE(qs_energy_type), POINTER                      :: energy
      TYPE(section_vals_type), POINTER                   :: print_key
 
      CALL timeset(routinen, handle)
 
      print_key => section_vals_get_subs_vals(section_vals=input, &
                                              subsection_name="DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
                cp_p_file)) THEN
 
         CALL get_qs_env(qs_env, energy=energy, matrix_s=matrix_s, mos=mos)
 
         ! set up the two needed full matrices, using mo_coeff as a template
         CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, nao=nao)
         CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
                                  nrow_global=nao, ncol_global=nao, &
                                  template_fmstruct=mo_coeff%matrix_struct)
         CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, &
                           name="fm_s")
         CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, &
                           name="fm_work")
         CALL cp_fm_struct_release(ao_ao_fmstruct)
         ALLOCATE (eigenvalues(nao))
 
         CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, fm_s)
         CALL choose_eigv_solver(fm_s, fm_work, eigenvalues)
 
         CALL cp_fm_release(fm_s)
         CALL cp_fm_release(fm_work)
 
         s_cond_number = maxval(abs(eigenvalues))/max(minval(abs(eigenvalues)), epsilon(0.0_dp))
 
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%BASIS_MOLOPT_QUANTITIES", &
                                        extension=".molopt")
 
         IF (unit_nr > 0) THEN
            ! please keep this format fixed, needs to be grepable for molopt
            ! optimizations
            WRITE (unit_nr, '(T2,A28,2A25)') "", "Tot. Ener.", "S Cond. Numb."
            WRITE (unit_nr, '(T2,A28,2E25.17)') "BASIS_MOLOPT_QUANTITIES", energy%total, s_cond_number
         END IF
 
         CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                           "DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
 
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_molopt
 
! **************************************************************************************************
!> \brief Dumps EPR
!> \param input ...
!> \param logger ...
!> \param qs_env the qs_env in which the qs_env lives
! **************************************************************************************************
   SUBROUTINE qs_scf_post_epr(input, logger, qs_env)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'qs_scf_post_epr'
 
      INTEGER                                            :: handle
      TYPE(section_vals_type), POINTER                   :: print_key
 
      CALL timeset(routinen, handle)
 
      print_key => section_vals_get_subs_vals(section_vals=input, &
                                              subsection_name="DFT%PRINT%HYPERFINE_COUPLING_TENSOR")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
                cp_p_file)) THEN
         CALL qs_epr_hyp_calc(qs_env=qs_env)
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_epr
 
! **************************************************************************************************
!> \brief Interface routine to trigger writing of results available from normal
!>        SCF. Can write MO-dependent and MO free results (needed for call from
!>        the linear scaling code)
!> \param qs_env the qs_env in which the qs_env lives
!> \param scf_env ...
! **************************************************************************************************
   SUBROUTINE write_available_results(qs_env, scf_env)
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(qs_scf_env_type), OPTIONAL, POINTER           :: scf_env
 
      CHARACTER(len=*), PARAMETER :: routinen = 'write_available_results'
 
      INTEGER                                            :: handle
 
      CALL timeset(routinen, handle)
 
      ! those properties that require MOs (not suitable density matrix based methods)
      CALL write_mo_dependent_results(qs_env, scf_env)
 
      ! those that depend only on the density matrix, they should be linear scaling in their implementation
      CALL write_mo_free_results(qs_env)
 
      CALL timestop(handle)
 
   END SUBROUTINE write_available_results
 
! **************************************************************************************************
!> \brief Write QS results available if MO's are present (if switched on through the print_keys)
!>        Writes only MO dependent results. Split is necessary as ls_scf does not
!>        provide MO's
!> \param qs_env the qs_env in which the qs_env lives
!> \param scf_env ...
! **************************************************************************************************
   SUBROUTINE write_mo_dependent_results(qs_env, scf_env)
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(qs_scf_env_type), OPTIONAL, POINTER           :: scf_env
 
      CHARACTER(len=*), PARAMETER :: routinen = 'write_mo_dependent_results'
 
      INTEGER                                            :: handle, homo, ispin, nlumo_molden, nmo, &
                                                            output_unit
      LOGICAL                                            :: all_equal, defer_molden, do_kpoints, &
                                                            explicit
      REAL(kind=dp)                                      :: maxocc, s_square, s_square_ideal, &
                                                            total_abs_spin_dens, total_spin_dens
      REAL(kind=dp), DIMENSION(:), POINTER               :: mo_eigenvalues, occupation_numbers
      TYPE(admm_type), POINTER                           :: admm_env
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(cell_type), POINTER                           :: cell
      TYPE(cp_fm_type), POINTER                          :: mo_coeff
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: ks_rmpv, matrix_s
      TYPE(dbcsr_type), POINTER                          :: mo_coeff_deriv
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(mo_set_type), DIMENSION(:), POINTER           :: mos
      TYPE(molecule_type), POINTER                       :: molecule_set(:)
      TYPE(particle_list_type), POINTER                  :: particles
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(pw_pool_p_type), DIMENSION(:), POINTER        :: pw_pools
      TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
      TYPE(pw_r3d_rs_type)                               :: wf_r
      TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER        :: rho_r
      TYPE(qs_energy_type), POINTER                      :: energy
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      TYPE(qs_rho_type), POINTER                         :: rho
      TYPE(qs_subsys_type), POINTER                      :: subsys
      TYPE(scf_control_type), POINTER                    :: scf_control
      TYPE(section_vals_type), POINTER                   :: dft_section, input, sprint_section, &
                                                            trexio_section
 
! TYPE(kpoint_type), POINTER                         :: kpoints
 
      CALL timeset(routinen, handle)
 
      NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, mo_coeff, &
               mo_coeff_deriv, mo_eigenvalues, mos, atomic_kind_set, qs_kind_set, &
               particle_set, rho, ks_rmpv, matrix_s, scf_control, dft_section, &
               molecule_set, input, particles, subsys, rho_r)
 
      logger => cp_get_default_logger()
      output_unit = cp_logger_get_default_io_unit(logger)
 
      cpassert(ASSOCIATED(qs_env))
      CALL get_qs_env(qs_env, &
                      dft_control=dft_control, &
                      molecule_set=molecule_set, &
                      atomic_kind_set=atomic_kind_set, &
                      particle_set=particle_set, &
                      qs_kind_set=qs_kind_set, &
                      admm_env=admm_env, &
                      scf_control=scf_control, &
                      input=input, &
                      cell=cell, &
                      subsys=subsys)
      CALL qs_subsys_get(subsys, particles=particles)
      CALL get_qs_env(qs_env, rho=rho)
      CALL qs_rho_get(rho, rho_r=rho_r)
 
      ! k points
      CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
 
      ! Write last MO information to output file if requested
      dft_section => section_vals_get_subs_vals(input, "DFT")
      IF (.NOT. qs_env%run_rtp) THEN
         CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.true.)
         trexio_section => section_vals_get_subs_vals(dft_section, "PRINT%TREXIO")
         CALL section_vals_get(trexio_section, explicit=explicit)
         IF (explicit) THEN
            CALL write_trexio(qs_env, trexio_section)
         END IF
         sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
         IF (.NOT. do_kpoints) THEN
            CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
            CALL write_dm_binary_restart(mos, dft_section, ks_rmpv)
            ! Check if molden write should be deferred for OT unoccupied orbitals
            defer_molden = .false.
            CALL section_vals_val_get(sprint_section, "OT_NLUMO", i_val=nlumo_molden)
            IF (nlumo_molden /= 0 .AND. PRESENT(scf_env)) THEN
               IF (scf_env%method == ot_method_nr) defer_molden = .true.
            END IF
            IF (.NOT. defer_molden) THEN
               CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell, &
                                     qs_env=qs_env, calc_energies=.true.)
            END IF
            ! Write Chargemol .wfx
            IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%CHARGEMOL"), &
                      cp_p_file)) THEN
               CALL write_wfx(qs_env, dft_section)
            END IF
         ELSE
            IF (btest(cp_print_key_should_output(logger%iter_info, sprint_section, ""), cp_p_file)) THEN
               cpwarn("Molden format output is not possible for k-point calculations.")
            END IF
            IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%CHARGEMOL"), &
                      cp_p_file)) THEN
               cpwarn("Chargemol .wfx format output is not possible for k-point calculations.")
            END IF
         END IF
 
         ! K-point MO wavefunction dump
         IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_KP"), &
                   cp_p_file)) THEN
            IF (do_kpoints) THEN
               CALL write_kpoint_mo_data(qs_env, &
                                         section_vals_get_subs_vals(input, "DFT%PRINT%MO_KP"))
            ELSE
               cpwarn("MO_KP is only available for k-point calculations, ignored for Gamma-only")
            END IF
         END IF
 
         ! DOS printout after the SCF cycle is completed
         IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%DOS") &
                   , cp_p_file)) THEN
            IF (do_kpoints) THEN
               CALL calculate_dos_kp(qs_env, dft_section)
            ELSE
               CALL get_qs_env(qs_env, mos=mos)
               CALL calculate_dos(mos, dft_section)
            END IF
         END IF
 
         ! Print the projected density of states (pDOS) for each atomic kind
         IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%PDOS"), &
                   cp_p_file)) THEN
            IF (do_kpoints) THEN
               cpwarn("Projected density of states (pDOS) is not implemented for k points")
            ELSE
               CALL get_qs_env(qs_env, &
                               mos=mos, &
                               matrix_ks=ks_rmpv)
               DO ispin = 1, dft_control%nspins
                  ! With ADMM, we have to modify the Kohn-Sham matrix
                  IF (dft_control%do_admm) THEN
                     CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
                  END IF
                  IF (PRESENT(scf_env)) THEN
                     IF (scf_env%method == ot_method_nr) THEN
                        CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
                                        eigenvalues=mo_eigenvalues)
                        IF (ASSOCIATED(qs_env%mo_derivs)) THEN
                           mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
                        ELSE
                           mo_coeff_deriv => null()
                        END IF
                        CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
                                                            do_rotation=.true., &
                                                            co_rotate_dbcsr=mo_coeff_deriv)
                        CALL set_mo_occupation(mo_set=mos(ispin))
                     END IF
                  END IF
                  IF (dft_control%nspins == 2) THEN
                     CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
                                                  qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin)
                  ELSE
                     CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
                                                  qs_kind_set, particle_set, qs_env, dft_section)
                  END IF
                  ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
                  IF (dft_control%do_admm) THEN
                     CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
                  END IF
               END DO
            END IF
         END IF
      END IF
 
      ! Integrated absolute spin density and spin contamination ***
      IF (dft_control%nspins == 2) THEN
         CALL get_qs_env(qs_env, mos=mos)
         CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
         CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
                         pw_pools=pw_pools)
         CALL auxbas_pw_pool%create_pw(wf_r)
         CALL pw_copy(rho_r(1), wf_r)
         CALL pw_axpy(rho_r(2), wf_r, alpha=-1._dp)
         total_spin_dens = pw_integrate_function(wf_r)
         IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,F20.10))') &
            "Integrated spin density: ", total_spin_dens
         total_abs_spin_dens = pw_integrate_function(wf_r, oprt="ABS")
         IF (output_unit > 0) WRITE (unit=output_unit, fmt='((T3,A,T61,F20.10))') &
            "Integrated absolute spin density: ", total_abs_spin_dens
         CALL auxbas_pw_pool%give_back_pw(wf_r)
         !
         ! XXX Fix Me XXX
         ! should be extended to the case where added MOs are present
         ! should be extended to the k-point case
         !
         IF (.NOT. do_kpoints) THEN
            all_equal = .true.
            DO ispin = 1, dft_control%nspins
               CALL get_mo_set(mo_set=mos(ispin), &
                               occupation_numbers=occupation_numbers, &
                               homo=homo, &
                               nmo=nmo, &
                               maxocc=maxocc)
               IF (nmo > 0) THEN
                  all_equal = all_equal .AND. &
                              (all(occupation_numbers(1:homo) == maxocc) .AND. &
                               all(occupation_numbers(homo + 1:nmo) == 0.0_dp))
               END IF
            END DO
            IF (all_equal) THEN
               CALL get_qs_env(qs_env=qs_env, &
                               matrix_s=matrix_s, &
                               energy=energy)
               CALL compute_s_square(mos=mos, matrix_s=matrix_s, s_square=s_square, &
                                     s_square_ideal=s_square_ideal)
               IF (output_unit > 0) WRITE (unit=output_unit, fmt='(T3,A,T51,2F15.6)') &
                  "Ideal and single determinant S**2 : ", s_square_ideal, s_square
               energy%s_square = s_square
            END IF
         END IF
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE write_mo_dependent_results
 
! **************************************************************************************************
!> \brief Write QS results always available (if switched on through the print_keys)
!>        Can be called from ls_scf
!> \param qs_env the qs_env in which the qs_env lives
! **************************************************************************************************
   SUBROUTINE write_mo_free_results(qs_env)
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      CHARACTER(len=*), PARAMETER :: routinen = 'write_mo_free_results'
      CHARACTER(len=1), DIMENSION(3), PARAMETER          :: cdir = ["x", "y", "z"]
 
      CHARACTER(LEN=2)                                   :: element_symbol
      CHARACTER(LEN=default_path_length)                 :: filename, mpi_filename, my_pos_cube, &
                                                            my_pos_voro
      CHARACTER(LEN=default_string_length)               :: name, print_density
      INTEGER :: after, handle, i, iat, iatom, id, ikind, img, iso, ispin, iw, l, n_rep_hf, nat, &
         natom, nd(3), ngto, niso, nkind, np, nr, output_unit, print_level, should_print_bqb, &
         should_print_voro, unit_nr, unit_nr_voro
      LOGICAL :: append_cube, append_voro, do_hfx, do_kpoints, mpi_io, omit_headers, print_it, &
         rho_r_valid, voro_print_txt, write_ks, write_xc, xrd_interface
      REAL(kind=dp)                                      :: norm_factor, q_max, rho_hard, rho_soft, &
                                                            rho_total, rho_total_rspace, udvol, &
                                                            volume, zeff
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:)           :: zcharge
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :)        :: bfun
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :)     :: aedens, ccdens, ppdens
      REAL(kind=dp), DIMENSION(3)                        :: dr
      REAL(kind=dp), DIMENSION(:), POINTER               :: my_q0
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(atomic_kind_type), POINTER                    :: atomic_kind
      TYPE(cell_type), POINTER                           :: cell
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(cp_section_key)                               :: e_density_section
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_hr
      TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: ks_rmpv, matrix_vxc, rho_ao
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(grid_atom_type), POINTER                      :: grid_atom
      TYPE(iao_env_type)                                 :: iao_env
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(particle_list_type), POINTER                  :: particles
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(pw_c1d_gs_type)                               :: aux_g, rho_elec_gspace
      TYPE(pw_c1d_gs_type), POINTER                      :: rho0_s_gs, rho_core, rhoz_cneo_s_gs
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(pw_pool_p_type), DIMENSION(:), POINTER        :: pw_pools
      TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
      TYPE(pw_r3d_rs_type)                               :: aux_r, rho_elec_rspace, wf_r
      TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER        :: rho_r
      TYPE(pw_r3d_rs_type), POINTER                      :: mb_rho, v_hartree_rspace, vee
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      TYPE(qs_kind_type), POINTER                        :: qs_kind
      TYPE(qs_rho_type), POINTER                         :: rho
      TYPE(qs_subsys_type), POINTER                      :: subsys
      TYPE(rho0_mpole_type), POINTER                     :: rho0_mpole
      TYPE(rho_atom_type), DIMENSION(:), POINTER         :: rho_atom_set
      TYPE(rho_atom_type), POINTER                       :: rho_atom
      TYPE(section_vals_type), POINTER                   :: dft_section, hfx_section, input, &
                                                            print_key, print_key_bqb, &
                                                            print_key_voro, xc_section
 
      CALL timeset(routinen, handle)
      NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, hfx_section, &
               atomic_kind_set, qs_kind_set, particle_set, rho, ks_rmpv, rho_ao, rho_r, &
               dft_section, xc_section, input, particles, subsys, matrix_vxc, v_hartree_rspace, &
               vee)
 
      logger => cp_get_default_logger()
      output_unit = cp_logger_get_default_io_unit(logger)
 
      cpassert(ASSOCIATED(qs_env))
      CALL get_qs_env(qs_env, &
                      atomic_kind_set=atomic_kind_set, &
                      qs_kind_set=qs_kind_set, &
                      particle_set=particle_set, &
                      cell=cell, &
                      para_env=para_env, &
                      dft_control=dft_control, &
                      input=input, &
                      do_kpoints=do_kpoints, &
                      subsys=subsys)
      dft_section => section_vals_get_subs_vals(input, "DFT")
      CALL qs_subsys_get(subsys, particles=particles)
 
      CALL get_qs_env(qs_env, rho=rho)
      CALL qs_rho_get(rho, rho_r=rho_r)
 
      CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
      ALLOCATE (zcharge(natom))
      DO ikind = 1, nkind
         CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
         CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
         DO iatom = 1, nat
            iat = atomic_kind_set(ikind)%atom_list(iatom)
            zcharge(iat) = zeff
         END DO
      END DO
 
      ! Print the total density (electronic + core charge)
      IF (btest(cp_print_key_should_output(logger%iter_info, input, &
                                           "DFT%PRINT%TOT_DENSITY_CUBE"), cp_p_file)) THEN
         NULLIFY (rho_core, rho0_s_gs, rhoz_cneo_s_gs)
         append_cube = section_get_lval(input, "DFT%PRINT%TOT_DENSITY_CUBE%APPEND")
         my_pos_cube = "REWIND"
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         END IF
 
         CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho_core=rho_core, &
                         rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
         CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
                         pw_pools=pw_pools)
         CALL auxbas_pw_pool%create_pw(wf_r)
         IF (dft_control%qs_control%gapw) THEN
            IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
               CALL pw_axpy(rho_core, rho0_s_gs)
               IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
                  CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
               END IF
               CALL pw_transfer(rho0_s_gs, wf_r)
               CALL pw_axpy(rho_core, rho0_s_gs, -1.0_dp)
               IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
                  CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
               END IF
            ELSE
               IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
                  CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
               END IF
               CALL pw_transfer(rho0_s_gs, wf_r)
               IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
                  CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
               END IF
            END IF
         ELSE
            CALL pw_transfer(rho_core, wf_r)
         END IF
         DO ispin = 1, dft_control%nspins
            CALL pw_axpy(rho_r(ispin), wf_r)
         END DO
         filename = "TOTAL_DENSITY"
         mpi_io = .true.
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%TOT_DENSITY_CUBE", &
                                        extension=".cube", middle_name=trim(filename), file_position=my_pos_cube, &
                                        log_filename=.false., mpi_io=mpi_io)
         CALL cp_pw_to_cube(wf_r, unit_nr, "TOTAL DENSITY", &
                            particles=particles, zeff=zcharge, &
                            stride=section_get_ivals(dft_section, "PRINT%TOT_DENSITY_CUBE%STRIDE"), &
                            max_file_size_mb=section_get_rval(dft_section, "PRINT%TOT_DENSITY_CUBE%MAX_FILE_SIZE_MB"), &
                            mpi_io=mpi_io)
         CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                           "DFT%PRINT%TOT_DENSITY_CUBE", mpi_io=mpi_io)
         CALL auxbas_pw_pool%give_back_pw(wf_r)
      END IF
 
      e_density_section = cube_or_openpmd(input, str_e_density_cubes, str_e_density_openpmd, logger)
 
      ! Write cube file with electron density
      IF (e_density_section%do_output) THEN
         CALL section_vals_val_get(dft_section, &
                                   keyword_name=e_density_section%concat_to_relative("%DENSITY_INCLUDE"), &
                                   c_val=print_density)
         print_density = trim(print_density)
         ! For openPMD, refer to access modes instead of APPEND key
         IF (e_density_section%grid_output == grid_output_cubes) THEN
            append_cube = section_get_lval(input, e_density_section%concat_to_absolute("%APPEND"))
         END IF
         my_pos_cube = "REWIND"
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         END IF
         ! Write the info on core densities for the interface between cp2k and the XRD code
         ! together with the valence density they are used to compute the form factor (Fourier transform)
         IF (e_density_section%grid_output == grid_output_cubes) THEN
            xrd_interface = section_get_lval(input, e_density_section%concat_to_absolute("%XRD_INTERFACE"))
         ELSE
            ! Unimplemented for openPMD, since this does not use the regular routines
            xrd_interface = .false.
         END IF
 
         IF (xrd_interface) THEN
            !cube file only contains soft density (GAPW)
            IF (dft_control%qs_control%gapw) print_density = "SOFT_DENSITY"
 
            filename = "ELECTRON_DENSITY"
            unit_nr = cp_print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
                                           extension=".xrd", middle_name=trim(filename), &
                                           file_position=my_pos_cube, log_filename=.false.)
            ngto = section_get_ival(input, e_density_section%concat_to_absolute("%NGAUSS"))
            IF (output_unit > 0) THEN
               INQUIRE (unit=unit_nr, name=filename)
               WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
                  "The electron density (atomic part) is written to the file:", &
                  trim(filename)
            END IF
 
            xc_section => section_vals_get_subs_vals(input, "DFT%XC")
            nkind = SIZE(atomic_kind_set)
            IF (unit_nr > 0) THEN
               WRITE (unit_nr, *) "Atomic (core) densities"
               WRITE (unit_nr, *) "Unit cell"
               WRITE (unit_nr, fmt="(3F20.12)") cell%hmat(1, 1), cell%hmat(1, 2), cell%hmat(1, 3)
               WRITE (unit_nr, fmt="(3F20.12)") cell%hmat(2, 1), cell%hmat(2, 2), cell%hmat(2, 3)
               WRITE (unit_nr, fmt="(3F20.12)") cell%hmat(3, 1), cell%hmat(3, 2), cell%hmat(3, 3)
               WRITE (unit_nr, *) "Atomic types"
               WRITE (unit_nr, *) nkind
            END IF
            ! calculate atomic density and core density
            ALLOCATE (ppdens(ngto, 2, nkind), aedens(ngto, 2, nkind), ccdens(ngto, 2, nkind))
            DO ikind = 1, nkind
               atomic_kind => atomic_kind_set(ikind)
               qs_kind => qs_kind_set(ikind)
               CALL get_atomic_kind(atomic_kind, name=name, element_symbol=element_symbol)
               CALL calculate_atomic_density(ppdens(:, :, ikind), atomic_kind, qs_kind, ngto, &
                                             iunit=output_unit, confine=.true.)
               CALL calculate_atomic_density(aedens(:, :, ikind), atomic_kind, qs_kind, ngto, &
                                             iunit=output_unit, allelectron=.true., confine=.true.)
               ccdens(:, 1, ikind) = aedens(:, 1, ikind)
               ccdens(:, 2, ikind) = 0._dp
               CALL project_function_a(ccdens(1:ngto, 2, ikind), ccdens(1:ngto, 1, ikind), &
                                       ppdens(1:ngto, 2, ikind), ppdens(1:ngto, 1, ikind), 0)
               ccdens(:, 2, ikind) = aedens(:, 2, ikind) - ccdens(:, 2, ikind)
               IF (unit_nr > 0) THEN
                  WRITE (unit_nr, fmt="(I6,A10,A20)") ikind, trim(element_symbol), trim(name)
                  WRITE (unit_nr, fmt="(I6)") ngto
                  WRITE (unit_nr, *) "   Total density"
                  WRITE (unit_nr, fmt="(2G24.12)") (aedens(i, 1, ikind), aedens(i, 2, ikind), i=1, ngto)
                  WRITE (unit_nr, *) "    Core density"
                  WRITE (unit_nr, fmt="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
               END IF
               NULLIFY (atomic_kind)
            END DO
 
            IF (dft_control%qs_control%gapw) THEN
               CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
 
               IF (unit_nr > 0) THEN
                  WRITE (unit_nr, *) "Coordinates and GAPW density"
               END IF
               np = particles%n_els
               DO iat = 1, np
                  CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
                  CALL get_qs_kind(qs_kind_set(ikind), grid_atom=grid_atom)
                  rho_atom => rho_atom_set(iat)
                  IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
                     nr = SIZE(rho_atom%rho_rad_h(1)%r_coef, 1)
                     niso = SIZE(rho_atom%rho_rad_h(1)%r_coef, 2)
                  ELSE
                     nr = 0
                     niso = 0
                  END IF
                  CALL para_env%sum(nr)
                  CALL para_env%sum(niso)
 
                  ALLOCATE (bfun(nr, niso))
                  bfun = 0._dp
                  DO ispin = 1, dft_control%nspins
                     IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
                        bfun(:, :) = bfun + rho_atom%rho_rad_h(ispin)%r_coef - rho_atom%rho_rad_s(ispin)%r_coef
                     END IF
                  END DO
                  CALL para_env%sum(bfun)
                  ccdens(:, 1, ikind) = ppdens(:, 1, ikind)
                  ccdens(:, 2, ikind) = 0._dp
                  IF (unit_nr > 0) THEN
                     WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
                  END IF
                  DO iso = 1, niso
                     l = indso(1, iso)
                     CALL project_function_b(ccdens(:, 2, ikind), ccdens(:, 1, ikind), bfun(:, iso), grid_atom, l)
                     IF (unit_nr > 0) THEN
                        WRITE (unit_nr, fmt="(3I6)") iso, l, ngto
                        WRITE (unit_nr, fmt="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
                     END IF
                  END DO
                  DEALLOCATE (bfun)
               END DO
            ELSE
               IF (unit_nr > 0) THEN
                  WRITE (unit_nr, *) "Coordinates"
                  np = particles%n_els
                  DO iat = 1, np
                     CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
                     WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
                  END DO
               END IF
            END IF
 
            DEALLOCATE (ppdens, aedens, ccdens)
 
            CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                              e_density_section%absolute_section_key)
 
         END IF
         IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_DENSITY") THEN
            ! total density in g-space not implemented for k-points
            cpassert(.NOT. do_kpoints)
            ! Print total electronic density
            CALL get_qs_env(qs_env=qs_env, &
                            pw_env=pw_env)
            CALL pw_env_get(pw_env=pw_env, &
                            auxbas_pw_pool=auxbas_pw_pool, &
                            pw_pools=pw_pools)
            CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
            CALL pw_zero(rho_elec_rspace)
            CALL auxbas_pw_pool%create_pw(pw=rho_elec_gspace)
            CALL pw_zero(rho_elec_gspace)
            CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
                                  dr=dr, &
                                  vol=volume)
            q_max = sqrt(sum((pi/dr(:))**2))
            CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
                                              auxbas_pw_pool=auxbas_pw_pool, &
                                              rhotot_elec_gspace=rho_elec_gspace, &
                                              q_max=q_max, &
                                              rho_hard=rho_hard, &
                                              rho_soft=rho_soft)
            rho_total = rho_hard + rho_soft
            CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
                                  vol=volume)
            ! rhotot pw coefficients are by default scaled by grid volume
            ! need to undo this to get proper charge from printed cube
            CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
 
            CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
            rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
            filename = "TOTAL_ELECTRON_DENSITY"
            mpi_io = .true.
            unit_nr = e_density_section%print_key_unit_nr( &
                      logger, &
                      input, &
                      e_density_section%absolute_section_key, &
                      extension=".cube", &
                      middle_name=trim(filename), &
                      file_position=my_pos_cube, &
                      log_filename=.false., &
                      mpi_io=mpi_io, &
                      fout=mpi_filename, &
                      openpmd_basename="dft-total-electron-density", &
                      openpmd_unit_dimension=openpmd_unit_dimension_density, &
                      openpmd_unit_si=openpmd_unit_si_density, &
                      sim_time=qs_env%sim_time)
            IF (output_unit > 0) THEN
               IF (.NOT. mpi_io) THEN
                  INQUIRE (unit=unit_nr, name=filename)
               ELSE
                  filename = mpi_filename
               END IF
               CALL print_density_output_message(output_unit, "The total electron density", &
                                                 e_density_section, filename)
               WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
                  "q(max) [1/Angstrom]              :", q_max/angstrom, &
                  "Soft electronic charge (G-space) :", rho_soft, &
                  "Hard electronic charge (G-space) :", rho_hard, &
                  "Total electronic charge (G-space):", rho_total, &
                  "Total electronic charge (R-space):", rho_total_rspace
            END IF
            CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "TOTAL ELECTRON DENSITY", &
                                            particles=particles, zeff=zcharge, &
                              stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
            CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
                                                             e_density_section%absolute_section_key, mpi_io=mpi_io)
            ! Print total spin density for spin-polarized systems
            IF (dft_control%nspins > 1) THEN
               CALL pw_zero(rho_elec_gspace)
               CALL pw_zero(rho_elec_rspace)
               CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
                                                 auxbas_pw_pool=auxbas_pw_pool, &
                                                 rhotot_elec_gspace=rho_elec_gspace, &
                                                 q_max=q_max, &
                                                 rho_hard=rho_hard, &
                                                 rho_soft=rho_soft, &
                                                 fsign=-1.0_dp)
               rho_total = rho_hard + rho_soft
 
               ! rhotot pw coefficients are by default scaled by grid volume
               ! need to undo this to get proper charge from printed cube
               CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
 
               CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
               rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
               filename = "TOTAL_SPIN_DENSITY"
               mpi_io = .true.
               unit_nr = e_density_section%print_key_unit_nr( &
                         logger, &
                         input, &
                         e_density_section%absolute_section_key, &
                         extension=".cube", &
                         middle_name=trim(filename), &
                         file_position=my_pos_cube, &
                         log_filename=.false., &
                         mpi_io=mpi_io, &
                         fout=mpi_filename, &
                         openpmd_basename="dft-total-spin-density", &
                         openpmd_unit_dimension=openpmd_unit_dimension_density, &
                         openpmd_unit_si=openpmd_unit_si_density, &
                         sim_time=qs_env%sim_time)
               IF (output_unit > 0) THEN
                  IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
                     INQUIRE (unit=unit_nr, name=filename)
                  ELSE
                     filename = mpi_filename
                  END IF
                  CALL print_density_output_message(output_unit, "The total spin density", &
                                                    e_density_section, filename)
                  WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
                     "q(max) [1/Angstrom]                    :", q_max/angstrom, &
                     "Soft part of the spin density (G-space):", rho_soft, &
                     "Hard part of the spin density (G-space):", rho_hard, &
                     "Total spin density (G-space)           :", rho_total, &
                     "Total spin density (R-space)           :", rho_total_rspace
               END IF
               CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "TOTAL SPIN DENSITY", &
                                               particles=particles, zeff=zcharge, &
                              stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
               CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
                                                                e_density_section%absolute_section_key, mpi_io=mpi_io)
            END IF
            CALL auxbas_pw_pool%give_back_pw(rho_elec_gspace)
            CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
 
         ELSE IF (print_density == "SOFT_DENSITY" .OR. .NOT. dft_control%qs_control%gapw) THEN
            IF (dft_control%nspins > 1) THEN
               CALL get_qs_env(qs_env=qs_env, &
                               pw_env=pw_env)
               CALL pw_env_get(pw_env=pw_env, &
                               auxbas_pw_pool=auxbas_pw_pool, &
                               pw_pools=pw_pools)
               CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
               CALL pw_copy(rho_r(1), rho_elec_rspace)
               CALL pw_axpy(rho_r(2), rho_elec_rspace)
               filename = "ELECTRON_DENSITY"
               mpi_io = .true.
               unit_nr = e_density_section%print_key_unit_nr( &
                         logger, &
                         input, &
                         e_density_section%absolute_section_key, &
                         extension=".cube", &
                         middle_name=trim(filename), &
                         file_position=my_pos_cube, &
                         log_filename=.false., &
                         mpi_io=mpi_io, &
                         fout=mpi_filename, &
                         openpmd_basename="dft-electron-density", &
                         openpmd_unit_dimension=openpmd_unit_dimension_density, &
                         openpmd_unit_si=openpmd_unit_si_density, &
                         sim_time=qs_env%sim_time)
               IF (output_unit > 0) THEN
                  IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
                     INQUIRE (unit=unit_nr, name=filename)
                  ELSE
                     filename = mpi_filename
                  END IF
                  CALL print_density_output_message(output_unit, "The sum of alpha and beta density", &
                                                    e_density_section, filename)
               END IF
               CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
        particles=particles, zeff=zcharge, stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), &
                                               mpi_io=mpi_io)
               CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
                                                                e_density_section%absolute_section_key, mpi_io=mpi_io)
               CALL pw_copy(rho_r(1), rho_elec_rspace)
               CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
               filename = "SPIN_DENSITY"
               mpi_io = .true.
               unit_nr = e_density_section%print_key_unit_nr( &
                         logger, &
                         input, &
                         e_density_section%absolute_section_key, &
                         extension=".cube", &
                         middle_name=trim(filename), &
                         file_position=my_pos_cube, &
                         log_filename=.false., &
                         mpi_io=mpi_io, &
                         fout=mpi_filename, &
                         openpmd_basename="dft-spin-density", &
                         openpmd_unit_dimension=openpmd_unit_dimension_density, &
                         openpmd_unit_si=openpmd_unit_si_density, &
                         sim_time=qs_env%sim_time)
               IF (output_unit > 0) THEN
                  IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
                     INQUIRE (unit=unit_nr, name=filename)
                  ELSE
                     filename = mpi_filename
                  END IF
                  CALL print_density_output_message(output_unit, "The spin density", &
                                                    e_density_section, filename)
               END IF
               CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
                                               particles=particles, zeff=zcharge, &
                              stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
               CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
                                                                e_density_section%absolute_section_key, mpi_io=mpi_io)
               CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
            ELSE
               filename = "ELECTRON_DENSITY"
               mpi_io = .true.
               unit_nr = e_density_section%print_key_unit_nr( &
                         logger, &
                         input, &
                         e_density_section%absolute_section_key, &
                         extension=".cube", &
                         middle_name=trim(filename), &
                         file_position=my_pos_cube, &
                         log_filename=.false., &
                         mpi_io=mpi_io, &
                         fout=mpi_filename, &
                         openpmd_basename="dft-electron-density", &
                         openpmd_unit_dimension=openpmd_unit_dimension_density, &
                         openpmd_unit_si=openpmd_unit_si_density, &
                         sim_time=qs_env%sim_time)
               IF (output_unit > 0) THEN
                  IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
                     INQUIRE (unit=unit_nr, name=filename)
                  ELSE
                     filename = mpi_filename
                  END IF
                  CALL print_density_output_message(output_unit, "The electron density", &
                                                    e_density_section, filename)
               END IF
               CALL e_density_section%write_pw(rho_r(1), unit_nr, "ELECTRON DENSITY", &
                                               particles=particles, zeff=zcharge, &
                              stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
               CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
                                                                e_density_section%absolute_section_key, mpi_io=mpi_io)
            END IF ! nspins
 
         ELSE IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_HARD_APPROX") THEN
            CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole, natom=natom)
            CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
            CALL auxbas_pw_pool%create_pw(rho_elec_rspace)
 
            NULLIFY (my_q0)
            ALLOCATE (my_q0(natom))
            my_q0 = 0.0_dp
 
            ! (eta/pi)**3: normalization for 3d gaussian of form exp(-eta*r**2)
            norm_factor = sqrt((rho0_mpole%zet0_h/pi)**3)
 
            ! store hard part of electronic density in array
            DO iat = 1, natom
               my_q0(iat) = sum(rho0_mpole%mp_rho(iat)%Q0(1:dft_control%nspins))*norm_factor
            END DO
            ! multiply coeff with gaussian and put on realspace grid
            ! coeff is the gaussian prefactor, eta the gaussian exponent
            CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
            rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
 
            rho_soft = 0.0_dp
            DO ispin = 1, dft_control%nspins
               CALL pw_axpy(rho_r(ispin), rho_elec_rspace)
               rho_soft = rho_soft + pw_integrate_function(rho_r(ispin), isign=-1)
            END DO
 
            rho_total_rspace = rho_soft + rho_hard
 
            filename = "ELECTRON_DENSITY"
            mpi_io = .true.
            unit_nr = e_density_section%print_key_unit_nr( &
                      logger, &
                      input, &
                      e_density_section%absolute_section_key, &
                      extension=".cube", &
                      middle_name=trim(filename), &
                      file_position=my_pos_cube, &
                      log_filename=.false., &
                      mpi_io=mpi_io, &
                      fout=mpi_filename, &
                      openpmd_basename="dft-electron-density", &
                      openpmd_unit_dimension=openpmd_unit_dimension_density, &
                      openpmd_unit_si=openpmd_unit_si_density, &
                      sim_time=qs_env%sim_time)
            IF (output_unit > 0) THEN
               IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
                  INQUIRE (unit=unit_nr, name=filename)
               ELSE
                  filename = mpi_filename
               END IF
               CALL print_density_output_message(output_unit, "The electron density", &
                                                 e_density_section, filename)
               WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
                  "Soft electronic charge (R-space) :", rho_soft, &
                  "Hard electronic charge (R-space) :", rho_hard, &
                  "Total electronic charge (R-space):", rho_total_rspace
            END IF
            CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "ELECTRON DENSITY", &
        particles=particles, zeff=zcharge, stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), &
                                            mpi_io=mpi_io)
            CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
                                                             e_density_section%absolute_section_key, mpi_io=mpi_io)
 
            !------------
            IF (dft_control%nspins > 1) THEN
            DO iat = 1, natom
               my_q0(iat) = (rho0_mpole%mp_rho(iat)%Q0(1) - rho0_mpole%mp_rho(iat)%Q0(2))*norm_factor
            END DO
            CALL pw_zero(rho_elec_rspace)
            CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
            rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
 
            CALL pw_axpy(rho_r(1), rho_elec_rspace)
            CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
            rho_soft = pw_integrate_function(rho_r(1), isign=-1) &
                       - pw_integrate_function(rho_r(2), isign=-1)
 
            rho_total_rspace = rho_soft + rho_hard
 
            filename = "SPIN_DENSITY"
            mpi_io = .true.
            unit_nr = e_density_section%print_key_unit_nr( &
                      logger, &
                      input, &
                      e_density_section%absolute_section_key, &
                      extension=".cube", &
                      middle_name=trim(filename), &
                      file_position=my_pos_cube, &
                      log_filename=.false., &
                      mpi_io=mpi_io, &
                      fout=mpi_filename, &
                      openpmd_basename="dft-spin-density", &
                      openpmd_unit_dimension=openpmd_unit_dimension_density, &
                      openpmd_unit_si=openpmd_unit_si_density, &
                      sim_time=qs_env%sim_time)
            IF (output_unit > 0) THEN
               IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
                  INQUIRE (unit=unit_nr, name=filename)
               ELSE
                  filename = mpi_filename
               END IF
               CALL print_density_output_message(output_unit, "The spin density", &
                                                 e_density_section, filename)
               WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
                  "Soft part of the spin density          :", rho_soft, &
                  "Hard part of the spin density          :", rho_hard, &
                  "Total spin density (R-space)           :", rho_total_rspace
            END IF
            CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
                                            particles=particles, zeff=zcharge, &
                              stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
            CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
                                                             e_density_section%absolute_section_key, mpi_io=mpi_io)
            END IF ! nspins
            CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
            DEALLOCATE (my_q0)
         END IF ! print_density
      END IF ! print key
 
      IF (btest(cp_print_key_should_output(logger%iter_info, &
                                           dft_section, "PRINT%ENERGY_WINDOWS"), cp_p_file) .AND. .NOT. do_kpoints) THEN
         CALL energy_windows(qs_env)
      END IF
 
      ! Print the hartree potential
      IF (btest(cp_print_key_should_output(logger%iter_info, input, &
                                           "DFT%PRINT%V_HARTREE_CUBE"), cp_p_file)) THEN
 
         CALL get_qs_env(qs_env=qs_env, &
                         pw_env=pw_env, &
                         v_hartree_rspace=v_hartree_rspace)
         CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
         CALL auxbas_pw_pool%create_pw(aux_r)
 
         append_cube = section_get_lval(input, "DFT%PRINT%V_HARTREE_CUBE%APPEND")
         my_pos_cube = "REWIND"
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         END IF
         mpi_io = .true.
         CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
         CALL pw_env_get(pw_env)
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%V_HARTREE_CUBE", &
                                        extension=".cube", middle_name="v_hartree", file_position=my_pos_cube, mpi_io=mpi_io)
         udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
 
         CALL pw_copy(v_hartree_rspace, aux_r)
         CALL pw_scale(aux_r, udvol)
 
         CALL cp_pw_to_cube(aux_r, unit_nr, "HARTREE POTENTIAL", particles=particles, zeff=zcharge, &
                            stride=section_get_ivals(dft_section, "PRINT%V_HARTREE_CUBE%STRIDE"), &
                            max_file_size_mb=section_get_rval(dft_section, "PRINT%V_HARTREE_CUBE%MAX_FILE_SIZE_MB"), &
                            mpi_io=mpi_io)
         CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                           "DFT%PRINT%V_HARTREE_CUBE", mpi_io=mpi_io)
 
         CALL auxbas_pw_pool%give_back_pw(aux_r)
      END IF
 
      ! Print the external potential
      IF (btest(cp_print_key_should_output(logger%iter_info, input, &
                                           "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE"), cp_p_file)) THEN
         IF (dft_control%apply_external_potential) THEN
            CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, vee=vee)
            CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
            CALL auxbas_pw_pool%create_pw(aux_r)
 
            append_cube = section_get_lval(input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE%APPEND")
            my_pos_cube = "REWIND"
            IF (append_cube) THEN
               my_pos_cube = "APPEND"
            END IF
            mpi_io = .true.
            CALL pw_env_get(pw_env)
            unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", &
                                           extension=".cube", middle_name="ext_pot", file_position=my_pos_cube, mpi_io=mpi_io)
 
            CALL pw_copy(vee, aux_r)
 
            CALL cp_pw_to_cube(aux_r, unit_nr, "EXTERNAL POTENTIAL", particles=particles, zeff=zcharge, &
                               stride=section_get_ivals(dft_section, "PRINT%EXTERNAL_POTENTIAL_CUBE%STRIDE"), &
                               max_file_size_mb=section_get_rval(dft_section, "PRINT%EXTERNAL_POTENTIAL_CUBE%MAX_FILE_SIZE_MB"), &
                               mpi_io=mpi_io)
            CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                              "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", mpi_io=mpi_io)
 
            CALL auxbas_pw_pool%give_back_pw(aux_r)
         END IF
      END IF
 
      ! Print the Electrical Field Components
      IF (btest(cp_print_key_should_output(logger%iter_info, input, &
                                           "DFT%PRINT%EFIELD_CUBE"), cp_p_file)) THEN
 
         CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
         CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
         CALL auxbas_pw_pool%create_pw(aux_r)
         CALL auxbas_pw_pool%create_pw(aux_g)
 
         append_cube = section_get_lval(input, "DFT%PRINT%EFIELD_CUBE%APPEND")
         my_pos_cube = "REWIND"
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         END IF
         CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, &
                         v_hartree_rspace=v_hartree_rspace)
         CALL pw_env_get(pw_env)
         udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
         DO id = 1, 3
            mpi_io = .true.
            unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EFIELD_CUBE", &
                                           extension=".cube", middle_name="efield_"//cdir(id), file_position=my_pos_cube, &
                                           mpi_io=mpi_io)
 
            CALL pw_transfer(v_hartree_rspace, aux_g)
            nd = 0
            nd(id) = 1
            CALL pw_derive(aux_g, nd)
            CALL pw_transfer(aux_g, aux_r)
            CALL pw_scale(aux_r, udvol)
 
            CALL cp_pw_to_cube(aux_r, unit_nr, "ELECTRIC FIELD", particles=particles, zeff=zcharge, &
                               stride=section_get_ivals(dft_section, "PRINT%EFIELD_CUBE%STRIDE"), &
                               max_file_size_mb=section_get_rval(dft_section, "PRINT%EFIELD_CUBE%MAX_FILE_SIZE_MB"), &
                               mpi_io=mpi_io)
            CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                              "DFT%PRINT%EFIELD_CUBE", mpi_io=mpi_io)
         END DO
 
         CALL auxbas_pw_pool%give_back_pw(aux_r)
         CALL auxbas_pw_pool%give_back_pw(aux_g)
      END IF
 
      ! Write cube files from the local energy
      CALL qs_scf_post_local_energy(input, logger, qs_env)
 
      ! Write cube files from the local stress tensor
      CALL qs_scf_post_local_stress(input, logger, qs_env)
 
      ! Write cube files from the implicit Poisson solver
      CALL qs_scf_post_ps_implicit(input, logger, qs_env)
 
      ! post SCF Transport
      CALL qs_scf_post_transport(qs_env)
 
      CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
      ! Write the density matrices
      IF (btest(cp_print_key_should_output(logger%iter_info, input, &
                                           "DFT%PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
         iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/DENSITY", &
                                   extension=".Log")
         CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
         CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
         after = min(max(after, 1), 16)
         DO ispin = 1, dft_control%nspins
            DO img = 1, dft_control%nimages
               CALL cp_dbcsr_write_sparse_matrix(rho_ao(ispin, img)%matrix, 4, after, qs_env, &
                                                 para_env, output_unit=iw, omit_headers=omit_headers)
            END DO
         END DO
         CALL cp_print_key_finished_output(iw, logger, input, &
                                           "DFT%PRINT%AO_MATRICES/DENSITY")
      END IF
 
      ! Write the Kohn-Sham matrices
      write_ks = btest(cp_print_key_should_output(logger%iter_info, input, &
                                                  "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)
      write_xc = btest(cp_print_key_should_output(logger%iter_info, input, &
                                                  "DFT%PRINT%AO_MATRICES/MATRIX_VXC"), cp_p_file)
      ! we need to update stuff before writing, potentially computing the matrix_vxc
      IF (write_ks .OR. write_xc) THEN
         IF (write_xc) qs_env%requires_matrix_vxc = .true.
         CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
         CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
                                  just_energy=.false.)
         IF (write_xc) qs_env%requires_matrix_vxc = .false.
      END IF
 
      ! Write the Kohn-Sham matrices
      IF (write_ks) THEN
         iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
                                   extension=".Log")
         CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=ks_rmpv)
         CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
         after = min(max(after, 1), 16)
         DO ispin = 1, dft_control%nspins
            DO img = 1, dft_control%nimages
               CALL cp_dbcsr_write_sparse_matrix(ks_rmpv(ispin, img)%matrix, 4, after, qs_env, &
                                                 para_env, output_unit=iw, omit_headers=omit_headers)
            END DO
         END DO
         CALL cp_print_key_finished_output(iw, logger, input, &
                                           "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
      END IF
 
      ! write csr matrices
      ! matrices in terms of the PAO basis will be taken care of in pao_post_scf.
      IF (.NOT. dft_control%qs_control%pao) THEN
         CALL write_ks_matrix_csr(qs_env, input)
         CALL write_s_matrix_csr(qs_env, input)
         CALL write_hcore_matrix_csr(qs_env, input)
         CALL write_p_matrix_csr(qs_env, input)
      END IF
 
      ! write adjacency matrix
      CALL write_adjacency_matrix(qs_env, input)
 
      ! Write the xc matrix
      IF (write_xc) THEN
         CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
         cpassert(ASSOCIATED(matrix_vxc))
         iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/MATRIX_VXC", &
                                   extension=".Log")
         CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
         after = min(max(after, 1), 16)
         DO ispin = 1, dft_control%nspins
            DO img = 1, dft_control%nimages
               CALL cp_dbcsr_write_sparse_matrix(matrix_vxc(ispin, img)%matrix, 4, after, qs_env, &
                                                 para_env, output_unit=iw, omit_headers=omit_headers)
            END DO
         END DO
         CALL cp_print_key_finished_output(iw, logger, input, &
                                           "DFT%PRINT%AO_MATRICES/MATRIX_VXC")
      END IF
 
      ! Write the [H,r] commutator matrices
      IF (btest(cp_print_key_should_output(logger%iter_info, input, &
                                           "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR"), cp_p_file)) THEN
         iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR", &
                                   extension=".Log")
         CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
         NULLIFY (matrix_hr)
         CALL build_com_hr_matrix(qs_env, matrix_hr)
         after = min(max(after, 1), 16)
         DO img = 1, 3
            CALL cp_dbcsr_write_sparse_matrix(matrix_hr(img)%matrix, 4, after, qs_env, &
                                              para_env, output_unit=iw, omit_headers=omit_headers)
         END DO
         CALL dbcsr_deallocate_matrix_set(matrix_hr)
         CALL cp_print_key_finished_output(iw, logger, input, &
                                           "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR")
      END IF
 
      ! Compute the Mulliken charges
      print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MULLIKEN")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MULLIKEN", extension=".mulliken", log_filename=.false.)
         print_level = 1
         CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
         IF (print_it) print_level = 2
         CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
         IF (print_it) print_level = 3
         CALL mulliken_population_analysis(qs_env, unit_nr, print_level)
         CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
      END IF
 
      ! Compute the Hirshfeld charges
      print_key => section_vals_get_subs_vals(input, "DFT%PRINT%HIRSHFELD")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         ! we check if real space density is available
         NULLIFY (rho)
         CALL get_qs_env(qs_env=qs_env, rho=rho)
         CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
         IF (rho_r_valid) THEN
            unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%HIRSHFELD", extension=".hirshfeld", log_filename=.false.)
            CALL hirshfeld_charges(qs_env, print_key, unit_nr)
            CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%HIRSHFELD")
         END IF
      END IF
 
      ! Compute EEQ charges
      print_key => section_vals_get_subs_vals(input, "DFT%PRINT%EEQ_CHARGES")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EEQ_CHARGES", extension=".eeq", log_filename=.false.)
         print_level = 1
         CALL eeq_print(qs_env, unit_nr, print_level, ext=.false.)
         CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
      END IF
 
      ! Do a Voronoi Integration or write a compressed BQB File
      print_key_voro => section_vals_get_subs_vals(input, "DFT%PRINT%VORONOI")
      print_key_bqb => section_vals_get_subs_vals(input, "DFT%PRINT%E_DENSITY_BQB")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key_voro), cp_p_file)) THEN
         should_print_voro = 1
      ELSE
         should_print_voro = 0
      END IF
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key_bqb), cp_p_file)) THEN
         should_print_bqb = 1
      ELSE
         should_print_bqb = 0
      END IF
      IF ((should_print_voro /= 0) .OR. (should_print_bqb /= 0)) THEN
 
         ! we check if real space density is available
         NULLIFY (rho)
         CALL get_qs_env(qs_env=qs_env, rho=rho)
         CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
         IF (rho_r_valid) THEN
 
            IF (dft_control%nspins > 1) THEN
               CALL get_qs_env(qs_env=qs_env, &
                               pw_env=pw_env)
               CALL pw_env_get(pw_env=pw_env, &
                               auxbas_pw_pool=auxbas_pw_pool, &
                               pw_pools=pw_pools)
               NULLIFY (mb_rho)
               ALLOCATE (mb_rho)
               CALL auxbas_pw_pool%create_pw(pw=mb_rho)
               CALL pw_copy(rho_r(1), mb_rho)
               CALL pw_axpy(rho_r(2), mb_rho)
               !CALL voronoi_analysis(qs_env, rho_elec_rspace, print_key, unit_nr)
            ELSE
               mb_rho => rho_r(1)
               !CALL voronoi_analysis( qs_env, rho_r(1), print_key, unit_nr )
            END IF ! nspins
 
            IF (should_print_voro /= 0) THEN
               CALL section_vals_val_get(print_key_voro, "OUTPUT_TEXT", l_val=voro_print_txt)
               IF (voro_print_txt) THEN
                  append_voro = section_get_lval(input, "DFT%PRINT%VORONOI%APPEND")
                  my_pos_voro = "REWIND"
                  IF (append_voro) THEN
                     my_pos_voro = "APPEND"
                  END IF
                  unit_nr_voro = cp_print_key_unit_nr(logger, input, "DFT%PRINT%VORONOI", extension=".voronoi", &
                                                      file_position=my_pos_voro, log_filename=.false.)
               ELSE
                  unit_nr_voro = 0
               END IF
            ELSE
               unit_nr_voro = 0
            END IF
 
            CALL entry_voronoi_or_bqb(should_print_voro, should_print_bqb, print_key_voro, print_key_bqb, &
                                      unit_nr_voro, qs_env, mb_rho)
 
            IF (dft_control%nspins > 1) THEN
               CALL auxbas_pw_pool%give_back_pw(mb_rho)
               DEALLOCATE (mb_rho)
            END IF
 
            IF (unit_nr_voro > 0) THEN
               CALL cp_print_key_finished_output(unit_nr_voro, logger, input, "DFT%PRINT%VORONOI")
            END IF
 
         END IF
      END IF
 
      ! MAO analysis
      print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MAO_ANALYSIS")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MAO_ANALYSIS", extension=".mao", log_filename=.false.)
         CALL mao_analysis(qs_env, print_key, unit_nr)
         CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MAO_ANALYSIS")
      END IF
 
      ! MINBAS analysis
      print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MINBAS_ANALYSIS")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MINBAS_ANALYSIS", extension=".mao", log_filename=.false.)
         CALL minbas_analysis(qs_env, print_key, unit_nr)
         CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MINBAS_ANALYSIS")
      END IF
 
      ! IAO analysis
      print_key => section_vals_get_subs_vals(input, "DFT%PRINT%IAO_ANALYSIS")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IAO_ANALYSIS", extension=".iao", log_filename=.false.)
         CALL iao_read_input(iao_env, print_key, cell)
         IF (iao_env%do_iao) THEN
            CALL iao_wfn_analysis(qs_env, iao_env, unit_nr)
         END IF
         CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%IAO_ANALYSIS")
      END IF
 
      ! Energy Decomposition Analysis
      print_key => section_vals_get_subs_vals(input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
      IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS", &
                                        extension=".mao", log_filename=.false.)
         CALL edmf_analysis(qs_env, print_key, unit_nr)
         CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
      END IF
 
      ! Print the density in the RI-HFX basis
      hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
      CALL section_vals_get(hfx_section, explicit=do_hfx)
      CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
      IF (do_hfx) THEN
         DO i = 1, n_rep_hf
            IF (qs_env%x_data(i, 1)%do_hfx_ri) CALL print_ri_hfx(qs_env%x_data(i, 1)%ri_data, qs_env)
         END DO
      END IF
 
      DEALLOCATE (zcharge)
 
      CALL timestop(handle)
 
   END SUBROUTINE write_mo_free_results
 
! **************************************************************************************************
!> \brief Calculates Hirshfeld charges
!> \param qs_env the qs_env where to calculate the charges
!> \param input_section the input section for Hirshfeld charges
!> \param unit_nr the output unit number
! **************************************************************************************************
   SUBROUTINE hirshfeld_charges(qs_env, input_section, unit_nr)
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(section_vals_type), POINTER                   :: input_section
      INTEGER, INTENT(IN)                                :: unit_nr
 
      INTEGER                                            :: i, iat, ikind, natom, nkind, nspin, &
                                                            radius_type, refc, shapef
      INTEGER, DIMENSION(:), POINTER                     :: atom_list
      LOGICAL                                            :: do_radius, do_sc, paw_atom
      REAL(kind=dp)                                      :: zeff
      REAL(kind=dp), DIMENSION(:), POINTER               :: radii
      REAL(kind=dp), DIMENSION(:, :), POINTER            :: charges
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(atomic_kind_type), POINTER                    :: atomic_kind
      TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: matrix_p, matrix_s
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(hirshfeld_type), POINTER                      :: hirshfeld_env
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(mpole_rho_atom), DIMENSION(:), POINTER        :: mp_rho
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      TYPE(qs_rho_type), POINTER                         :: rho
      TYPE(rho0_mpole_type), POINTER                     :: rho0_mpole
 
      NULLIFY (hirshfeld_env)
      NULLIFY (radii)
      CALL create_hirshfeld_type(hirshfeld_env)
      !
      CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
      ALLOCATE (hirshfeld_env%charges(natom))
      ! input options
      CALL section_vals_val_get(input_section, "SELF_CONSISTENT", l_val=do_sc)
      CALL section_vals_val_get(input_section, "USER_RADIUS", l_val=do_radius)
      CALL section_vals_val_get(input_section, "SHAPE_FUNCTION", i_val=shapef)
      CALL section_vals_val_get(input_section, "REFERENCE_CHARGE", i_val=refc)
      IF (do_radius) THEN
         radius_type = radius_user
         CALL section_vals_val_get(input_section, "ATOMIC_RADII", r_vals=radii)
         IF (.NOT. SIZE(radii) == nkind) &
            CALL cp_abort(__location__, &
                          "Length of keyword HIRSHFELD\ATOMIC_RADII does not "// &
                          "match number of atomic kinds in the input coordinate file.")
      ELSE
         radius_type = radius_covalent
      END IF
      CALL set_hirshfeld_info(hirshfeld_env, shape_function_type=shapef, &
                              iterative=do_sc, ref_charge=refc, &
                              radius_type=radius_type)
      ! shape function
      CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set)
      CALL create_shape_function(hirshfeld_env, qs_kind_set, atomic_kind_set, &
                                 radii_list=radii)
      ! reference charges
      CALL get_qs_env(qs_env, rho=rho)
      CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
      nspin = SIZE(matrix_p, 1)
      ALLOCATE (charges(natom, nspin))
      SELECT CASE (refc)
      CASE (ref_charge_atomic)
         DO ikind = 1, nkind
            CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
            atomic_kind => atomic_kind_set(ikind)
            CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
            DO iat = 1, SIZE(atom_list)
               i = atom_list(iat)
               hirshfeld_env%charges(i) = zeff
            END DO
         END DO
      CASE (ref_charge_mulliken)
         CALL get_qs_env(qs_env, matrix_s_kp=matrix_s, para_env=para_env)
         CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
         DO iat = 1, natom
            hirshfeld_env%charges(iat) = sum(charges(iat, :))
         END DO
      CASE DEFAULT
         cpabort("Unknown type of reference charge for Hirshfeld partitioning.")
      END SELECT
      !
      charges = 0.0_dp
      IF (hirshfeld_env%iterative) THEN
         ! Hirshfeld-I charges
         CALL comp_hirshfeld_i_charges(qs_env, hirshfeld_env, charges, unit_nr)
      ELSE
         ! Hirshfeld charges
         CALL comp_hirshfeld_charges(qs_env, hirshfeld_env, charges)
      END IF
      CALL get_qs_env(qs_env, particle_set=particle_set, dft_control=dft_control)
      IF (dft_control%qs_control%gapw) THEN
         ! GAPW: add core charges (rho_hard - rho_soft)
         CALL get_qs_env(qs_env, rho0_mpole=rho0_mpole)
         CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho)
         DO iat = 1, natom
            atomic_kind => particle_set(iat)%atomic_kind
            CALL get_atomic_kind(atomic_kind, kind_number=ikind)
            CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
            IF (paw_atom) THEN
               charges(iat, 1:nspin) = charges(iat, 1:nspin) + mp_rho(iat)%q0(1:nspin)
            END IF
         END DO
      END IF
      !
      IF (unit_nr > 0) THEN
         CALL write_hirshfeld_charges(charges, hirshfeld_env, particle_set, &
                                      qs_kind_set, unit_nr)
      END IF
      ! Save the charges to the results under the tag [HIRSHFELD-CHARGES]
      CALL save_hirshfeld_charges(charges, particle_set, qs_kind_set, qs_env)
      !
      CALL release_hirshfeld_type(hirshfeld_env)
      DEALLOCATE (charges)
 
   END SUBROUTINE hirshfeld_charges
 
! **************************************************************************************************
!> \brief ...
!> \param ca ...
!> \param a ...
!> \param cb ...
!> \param b ...
!> \param l ...
! **************************************************************************************************
   SUBROUTINE project_function_a(ca, a, cb, b, l)
      ! project function cb on ca
      REAL(kind=dp), DIMENSION(:), INTENT(OUT)           :: ca
      REAL(kind=dp), DIMENSION(:), INTENT(IN)            :: a, cb, b
      INTEGER, INTENT(IN)                                :: l
 
      INTEGER                                            :: info, n
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: ipiv
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :)        :: smat, tmat, v
 
      n = SIZE(ca)
      ALLOCATE (smat(n, n), tmat(n, n), v(n, 1), ipiv(n))
 
      CALL sg_overlap(smat, l, a, a)
      CALL sg_overlap(tmat, l, a, b)
      v(:, 1) = matmul(tmat, cb)
      CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
      cpassert(info == 0)
      ca(:) = v(:, 1)
 
      DEALLOCATE (smat, tmat, v, ipiv)
 
   END SUBROUTINE project_function_a
 
! **************************************************************************************************
!> \brief ...
!> \param ca ...
!> \param a ...
!> \param bfun ...
!> \param grid_atom ...
!> \param l ...
! **************************************************************************************************
   SUBROUTINE project_function_b(ca, a, bfun, grid_atom, l)
      ! project function f on ca
      REAL(kind=dp), DIMENSION(:), INTENT(OUT)           :: ca
      REAL(kind=dp), DIMENSION(:), INTENT(IN)            :: a, bfun
      TYPE(grid_atom_type), POINTER                      :: grid_atom
      INTEGER, INTENT(IN)                                :: l
 
      INTEGER                                            :: i, info, n, nr
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: ipiv
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:)           :: afun
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :)        :: smat, v
 
      n = SIZE(ca)
      nr = grid_atom%nr
      ALLOCATE (smat(n, n), v(n, 1), ipiv(n), afun(nr))
 
      CALL sg_overlap(smat, l, a, a)
      DO i = 1, n
         afun(:) = grid_atom%rad(:)**l*exp(-a(i)*grid_atom%rad2(:))
         v(i, 1) = sum(afun(:)*bfun(:)*grid_atom%wr(:))
      END DO
      CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
      cpassert(info == 0)
      ca(:) = v(:, 1)
 
      DEALLOCATE (smat, v, ipiv, afun)
 
   END SUBROUTINE project_function_b
 
! **************************************************************************************************
!> \brief Performs printing of cube files from local energy
!> \param input input
!> \param logger the logger
!> \param qs_env the qs_env in which the qs_env lives
!> \par History
!>      07.2019 created
!> \author JGH
! **************************************************************************************************
   SUBROUTINE qs_scf_post_local_energy(input, logger, qs_env)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_local_energy'
 
      CHARACTER(LEN=default_path_length)                 :: filename, my_pos_cube
      INTEGER                                            :: handle, io_unit, natom, unit_nr
      LOGICAL                                            :: append_cube, gapw, gapw_xc, mpi_io
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(particle_list_type), POINTER                  :: particles
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
      TYPE(pw_r3d_rs_type)                               :: eden
      TYPE(qs_subsys_type), POINTER                      :: subsys
      TYPE(section_vals_type), POINTER                   :: dft_section
 
      CALL timeset(routinen, handle)
      io_unit = cp_logger_get_default_io_unit(logger)
      IF (btest(cp_print_key_should_output(logger%iter_info, input, &
                                           "DFT%PRINT%LOCAL_ENERGY_CUBE"), cp_p_file)) THEN
         dft_section => section_vals_get_subs_vals(input, "DFT")
         CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
         gapw = dft_control%qs_control%gapw
         gapw_xc = dft_control%qs_control%gapw_xc
         CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
         CALL qs_subsys_get(subsys, particles=particles)
         CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
         CALL auxbas_pw_pool%create_pw(eden)
         !
         CALL qs_local_energy(qs_env, eden)
         !
         append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_ENERGY_CUBE%APPEND")
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         ELSE
            my_pos_cube = "REWIND"
         END IF
         mpi_io = .true.
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_ENERGY_CUBE", &
                                        extension=".cube", middle_name="local_energy", &
                                        file_position=my_pos_cube, mpi_io=mpi_io)
         CALL cp_pw_to_cube(eden, unit_nr, "LOCAL ENERGY", particles=particles, &
                            stride=section_get_ivals(dft_section, "PRINT%LOCAL_ENERGY_CUBE%STRIDE"), &
                            max_file_size_mb=section_get_rval(dft_section, "PRINT%LOCAL_ENERGY_CUBE%MAX_FILE_SIZE_MB"), &
                            mpi_io=mpi_io)
         IF (io_unit > 0) THEN
            INQUIRE (unit=unit_nr, name=filename)
            IF (gapw .OR. gapw_xc) THEN
               WRITE (unit=io_unit, fmt="(/,T3,A,A)") &
                  "The soft part of the local energy is written to the file: ", trim(adjustl(filename))
            ELSE
               WRITE (unit=io_unit, fmt="(/,T3,A,A)") &
                  "The local energy is written to the file: ", trim(adjustl(filename))
            END IF
         END IF
         CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                           "DFT%PRINT%LOCAL_ENERGY_CUBE", mpi_io=mpi_io)
         !
         CALL auxbas_pw_pool%give_back_pw(eden)
      END IF
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_local_energy
 
! **************************************************************************************************
!> \brief Performs printing of cube files from local energy
!> \param input input
!> \param logger the logger
!> \param qs_env the qs_env in which the qs_env lives
!> \par History
!>      07.2019 created
!> \author JGH
! **************************************************************************************************
   SUBROUTINE qs_scf_post_local_stress(input, logger, qs_env)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_local_stress'
 
      CHARACTER(LEN=default_path_length)                 :: filename, my_pos_cube
      INTEGER                                            :: handle, io_unit, natom, unit_nr
      LOGICAL                                            :: append_cube, gapw, gapw_xc, mpi_io
      REAL(kind=dp)                                      :: beta
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(particle_list_type), POINTER                  :: particles
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
      TYPE(pw_r3d_rs_type)                               :: stress
      TYPE(qs_subsys_type), POINTER                      :: subsys
      TYPE(section_vals_type), POINTER                   :: dft_section
 
      CALL timeset(routinen, handle)
      io_unit = cp_logger_get_default_io_unit(logger)
      IF (btest(cp_print_key_should_output(logger%iter_info, input, &
                                           "DFT%PRINT%LOCAL_STRESS_CUBE"), cp_p_file)) THEN
         CALL cp_warn(__location__, &
                      "LOCAL_STRESS_CUBE uses the existing experimental local stress implementation")
         dft_section => section_vals_get_subs_vals(input, "DFT")
         CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
         gapw = dft_control%qs_control%gapw
         gapw_xc = dft_control%qs_control%gapw_xc
         CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
         CALL qs_subsys_get(subsys, particles=particles)
         CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
         CALL auxbas_pw_pool%create_pw(stress)
         !
         ! use beta=0: kinetic energy density in symmetric form
         beta = 0.0_dp
         CALL qs_local_stress(qs_env, beta=beta)
         !
         append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_STRESS_CUBE%APPEND")
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         ELSE
            my_pos_cube = "REWIND"
         END IF
         mpi_io = .true.
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_STRESS_CUBE", &
                                        extension=".cube", middle_name="local_stress", &
                                        file_position=my_pos_cube, mpi_io=mpi_io)
         CALL cp_pw_to_cube(stress, unit_nr, "LOCAL STRESS", particles=particles, &
                            stride=section_get_ivals(dft_section, "PRINT%LOCAL_STRESS_CUBE%STRIDE"), &
                            max_file_size_mb=section_get_rval(dft_section, "PRINT%LOCAL_STRESS_CUBE%MAX_FILE_SIZE_MB"), &
                            mpi_io=mpi_io)
         IF (io_unit > 0) THEN
            INQUIRE (unit=unit_nr, name=filename)
            WRITE (unit=io_unit, fmt="(/,T3,A)") "Write 1/3*Tr(sigma) to cube file"
            IF (gapw .OR. gapw_xc) THEN
               WRITE (unit=io_unit, fmt="(T3,A,A)") &
                  "The soft part of the local stress is written to the file: ", trim(adjustl(filename))
            ELSE
               WRITE (unit=io_unit, fmt="(T3,A,A)") &
                  "The local stress is written to the file: ", trim(adjustl(filename))
            END IF
         END IF
         CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                           "DFT%PRINT%LOCAL_STRESS_CUBE", mpi_io=mpi_io)
         !
         CALL auxbas_pw_pool%give_back_pw(stress)
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_local_stress
 
! **************************************************************************************************
!> \brief Performs printing of cube files related to the implicit Poisson solver
!> \param input input
!> \param logger the logger
!> \param qs_env the qs_env in which the qs_env lives
!> \par History
!>      03.2016 refactored from write_mo_free_results [Hossein Bani-Hashemian]
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
   SUBROUTINE qs_scf_post_ps_implicit(input, logger, qs_env)
      TYPE(section_vals_type), POINTER                   :: input
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_ps_implicit'
 
      CHARACTER(LEN=default_path_length)                 :: filename, my_pos_cube
      INTEGER                                            :: boundary_condition, handle, i, j, &
                                                            n_cstr, n_tiles, unit_nr
      LOGICAL :: append_cube, do_cstr_charge_cube, do_dielectric_cube, do_dirichlet_bc_cube, &
         has_dirichlet_bc, has_implicit_ps, mpi_io, tile_cubes
      TYPE(particle_list_type), POINTER                  :: particles
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(pw_poisson_type), POINTER                     :: poisson_env
      TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
      TYPE(pw_r3d_rs_type)                               :: aux_r
      TYPE(pw_r3d_rs_type), POINTER                      :: dirichlet_tile
      TYPE(qs_subsys_type), POINTER                      :: subsys
      TYPE(section_vals_type), POINTER                   :: dft_section
 
      CALL timeset(routinen, handle)
 
      NULLIFY (pw_env, auxbas_pw_pool, dft_section, particles)
 
      dft_section => section_vals_get_subs_vals(input, "DFT")
      CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
      CALL qs_subsys_get(subsys, particles=particles)
      CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
 
      has_implicit_ps = .false.
      CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
      IF (pw_env%poisson_env%parameters%solver == pw_poisson_implicit) has_implicit_ps = .true.
 
      ! Write the dielectric constant into a cube file
      do_dielectric_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
                                                            "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE"), cp_p_file)
      IF (has_implicit_ps .AND. do_dielectric_cube) THEN
         append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%APPEND")
         my_pos_cube = "REWIND"
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         END IF
         mpi_io = .true.
         unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", &
                                        extension=".cube", middle_name="DIELECTRIC_CONSTANT", file_position=my_pos_cube, &
                                        mpi_io=mpi_io)
         CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
         CALL auxbas_pw_pool%create_pw(aux_r)
 
         boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
         SELECT CASE (boundary_condition)
         CASE (periodic_bc, mixed_periodic_bc)
            CALL pw_copy(poisson_env%implicit_env%dielectric%eps, aux_r)
         CASE (mixed_bc, neumann_bc)
            CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
                           pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
                           pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
                           pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
                           poisson_env%implicit_env%dielectric%eps, aux_r)
         END SELECT
 
         CALL cp_pw_to_cube(aux_r, unit_nr, "DIELECTRIC CONSTANT", particles=particles, &
                            stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%STRIDE"), &
                        max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%MAX_FILE_SIZE_MB"), &
                            mpi_io=mpi_io)
         CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                           "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", mpi_io=mpi_io)
 
         CALL auxbas_pw_pool%give_back_pw(aux_r)
      END IF
 
      ! Write Dirichlet constraint charges into a cube file
      do_cstr_charge_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
                                                             "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE"), cp_p_file)
 
      has_dirichlet_bc = .false.
      IF (has_implicit_ps) THEN
         boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
         IF (boundary_condition == mixed_periodic_bc .OR. boundary_condition == mixed_bc) THEN
            has_dirichlet_bc = .true.
         END IF
      END IF
 
      IF (has_implicit_ps .AND. do_cstr_charge_cube .AND. has_dirichlet_bc) THEN
         append_cube = section_get_lval(input, &
                                        "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%APPEND")
         my_pos_cube = "REWIND"
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         END IF
         mpi_io = .true.
         unit_nr = cp_print_key_unit_nr(logger, input, &
                                        "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", &
                                        extension=".cube", middle_name="dirichlet_cstr_charge", file_position=my_pos_cube, &
                                        mpi_io=mpi_io)
         CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
         CALL auxbas_pw_pool%create_pw(aux_r)
 
         boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
         SELECT CASE (boundary_condition)
         CASE (mixed_periodic_bc)
            CALL pw_copy(poisson_env%implicit_env%cstr_charge, aux_r)
         CASE (mixed_bc)
            CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
                           pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
                           pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
                           pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
                           poisson_env%implicit_env%cstr_charge, aux_r)
         END SELECT
 
         CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET CONSTRAINT CHARGE", particles=particles, &
                            stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%STRIDE"), &
             max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%MAX_FILE_SIZE_MB"), &
                            mpi_io=mpi_io)
         CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                           "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", mpi_io=mpi_io)
 
         CALL auxbas_pw_pool%give_back_pw(aux_r)
      END IF
 
      ! Write Dirichlet type constranits into cube files
      do_dirichlet_bc_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
                                                              "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE"), cp_p_file)
      has_dirichlet_bc = .false.
      IF (has_implicit_ps) THEN
         boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
         IF (boundary_condition == mixed_periodic_bc .OR. boundary_condition == mixed_bc) THEN
            has_dirichlet_bc = .true.
         END IF
      END IF
 
      IF (has_implicit_ps .AND. has_dirichlet_bc .AND. do_dirichlet_bc_cube) THEN
         append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%APPEND")
         my_pos_cube = "REWIND"
         IF (append_cube) THEN
            my_pos_cube = "APPEND"
         END IF
         tile_cubes = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%TILE_CUBES")
 
         CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
         CALL auxbas_pw_pool%create_pw(aux_r)
         CALL pw_zero(aux_r)
 
         IF (tile_cubes) THEN
            ! one cube file per tile
            n_cstr = SIZE(poisson_env%implicit_env%contacts)
            DO j = 1, n_cstr
               n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
               DO i = 1, n_tiles
                  filename = "dirichlet_cstr_"//trim(adjustl(cp_to_string(j)))// &
                             "_tile_"//trim(adjustl(cp_to_string(i)))
                  mpi_io = .true.
                  unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
                                                 extension=".cube", middle_name=filename, file_position=my_pos_cube, &
                                                 mpi_io=mpi_io)
 
                  CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, aux_r)
 
                  CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
                                     stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
                      max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%MAX_FILE_SIZE_MB"), &
                                     mpi_io=mpi_io)
                  CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                                    "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
               END DO
            END DO
         ELSE
            ! a single cube file
            NULLIFY (dirichlet_tile)
            ALLOCATE (dirichlet_tile)
            CALL auxbas_pw_pool%create_pw(dirichlet_tile)
            CALL pw_zero(dirichlet_tile)
            mpi_io = .true.
            unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
                                           extension=".cube", middle_name="DIRICHLET_CSTR", file_position=my_pos_cube, &
                                           mpi_io=mpi_io)
 
            n_cstr = SIZE(poisson_env%implicit_env%contacts)
            DO j = 1, n_cstr
               n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
               DO i = 1, n_tiles
                  CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, dirichlet_tile)
                  CALL pw_axpy(dirichlet_tile, aux_r)
               END DO
            END DO
 
            CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
                               stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
                      max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%MAX_FILE_SIZE_MB"), &
                               mpi_io=mpi_io)
            CALL cp_print_key_finished_output(unit_nr, logger, input, &
                                              "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
            CALL auxbas_pw_pool%give_back_pw(dirichlet_tile)
            DEALLOCATE (dirichlet_tile)
         END IF
 
         CALL auxbas_pw_pool%give_back_pw(aux_r)
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE qs_scf_post_ps_implicit
 
!**************************************************************************************************
!> \brief write an adjacency (interaction) matrix
!> \param qs_env qs environment
!> \param input the input
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
   SUBROUTINE write_adjacency_matrix(qs_env, input)
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(section_vals_type), POINTER                   :: input
 
      CHARACTER(len=*), PARAMETER :: routinen = 'write_adjacency_matrix'
 
      INTEGER                                            :: adjm_size, colind, handle, iatom, ikind, &
                                                            ind, jatom, jkind, k, natom, nkind, &
                                                            output_unit, rowind, unit_nr
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: interact_adjm
      LOGICAL                                            :: do_adjm_write, do_symmetric
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER  :: basis_set_list_a, basis_set_list_b
      TYPE(gto_basis_set_type), POINTER                  :: basis_set_a, basis_set_b
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(neighbor_list_iterator_p_type), &
         DIMENSION(:), POINTER                           :: nl_iterator
      TYPE(neighbor_list_set_p_type), DIMENSION(:), &
         POINTER                                         :: nl
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      TYPE(section_vals_type), POINTER                   :: dft_section
 
      CALL timeset(routinen, handle)
 
      NULLIFY (dft_section)
 
      logger => cp_get_default_logger()
      output_unit = cp_logger_get_default_io_unit(logger)
 
      dft_section => section_vals_get_subs_vals(input, "DFT")
      do_adjm_write = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
                                                       "PRINT%ADJMAT_WRITE"), cp_p_file)
 
      IF (do_adjm_write) THEN
         NULLIFY (qs_kind_set, nl_iterator)
         NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_a, basis_set_b)
 
         CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, sab_orb=nl, natom=natom, para_env=para_env)
 
         nkind = SIZE(qs_kind_set)
         cpassert(SIZE(nl) > 0)
         CALL get_neighbor_list_set_p(neighbor_list_sets=nl, symmetric=do_symmetric)
         cpassert(do_symmetric)
         ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
         CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
         CALL basis_set_list_setup(basis_set_list_b, "ORB", qs_kind_set)
 
         adjm_size = ((natom + 1)*natom)/2
         ALLOCATE (interact_adjm(4*adjm_size))
         interact_adjm = 0
 
         NULLIFY (nl_iterator)
         CALL neighbor_list_iterator_create(nl_iterator, nl)
         DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
            CALL get_iterator_info(nl_iterator, &
                                   ikind=ikind, jkind=jkind, &
                                   iatom=iatom, jatom=jatom)
 
            basis_set_a => basis_set_list_a(ikind)%gto_basis_set
            IF (.NOT. ASSOCIATED(basis_set_a)) cycle
            basis_set_b => basis_set_list_b(jkind)%gto_basis_set
            IF (.NOT. ASSOCIATED(basis_set_b)) cycle
 
            ! move everything to the upper triangular part
            IF (iatom <= jatom) THEN
               rowind = iatom
               colind = jatom
            ELSE
               rowind = jatom
               colind = iatom
               ! swap the kinds too
               ikind = ikind + jkind
               jkind = ikind - jkind
               ikind = ikind - jkind
            END IF
 
            ! indexing upper triangular matrix
            ind = adjm_size - (natom - rowind + 1)*((natom - rowind + 1) + 1)/2 + colind - rowind + 1
            ! convert the upper triangular matrix into a adjm_size x 4 matrix
            ! columns are: iatom, jatom, ikind, jkind
            interact_adjm((ind - 1)*4 + 1) = rowind
            interact_adjm((ind - 1)*4 + 2) = colind
            interact_adjm((ind - 1)*4 + 3) = ikind
            interact_adjm((ind - 1)*4 + 4) = jkind
         END DO
 
         CALL para_env%sum(interact_adjm)
 
         unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%ADJMAT_WRITE", &
                                        extension=".adjmat", file_form="FORMATTED", &
                                        file_status="REPLACE")
         IF (unit_nr > 0) THEN
            WRITE (unit_nr, "(1A,2X,1A,5X,1A,4X,A5,3X,A5)") "#", "iatom", "jatom", "ikind", "jkind"
            DO k = 1, 4*adjm_size, 4
               ! print only the interacting atoms
               IF (interact_adjm(k) > 0 .AND. interact_adjm(k + 1) > 0) THEN
                  WRITE (unit_nr, "(I8,2X,I8,3X,I6,2X,I6)") interact_adjm(k:k + 3)
               END IF
            END DO
         END IF
 
         CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "PRINT%ADJMAT_WRITE")
 
         CALL neighbor_list_iterator_release(nl_iterator)
         DEALLOCATE (basis_set_list_a, basis_set_list_b)
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE write_adjacency_matrix
 
! **************************************************************************************************
!> \brief Updates Hartree potential with MP2 density. Important for REPEAT charges
!> \param rho ...
!> \param qs_env ...
!> \author Vladimir Rybkin
! **************************************************************************************************
   SUBROUTINE update_hartree_with_mp2(rho, qs_env)
      TYPE(qs_rho_type), POINTER                         :: rho
      TYPE(qs_environment_type), POINTER                 :: qs_env
 
      LOGICAL                                            :: use_virial
      TYPE(pw_c1d_gs_type)                               :: rho_tot_gspace, v_hartree_gspace
      TYPE(pw_c1d_gs_type), POINTER                      :: rho_core
      TYPE(pw_env_type), POINTER                         :: pw_env
      TYPE(pw_poisson_type), POINTER                     :: poisson_env
      TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
      TYPE(pw_r3d_rs_type), POINTER                      :: v_hartree_rspace
      TYPE(qs_energy_type), POINTER                      :: energy
      TYPE(virial_type), POINTER                         :: virial
 
      NULLIFY (auxbas_pw_pool, pw_env, poisson_env, energy, rho_core, v_hartree_rspace, virial)
      CALL get_qs_env(qs_env, pw_env=pw_env, energy=energy, &
                      rho_core=rho_core, virial=virial, &
                      v_hartree_rspace=v_hartree_rspace)
 
      use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
 
      IF (.NOT. use_virial) THEN
 
         CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
                         poisson_env=poisson_env)
         CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
         CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
 
         CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
         CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
                               v_hartree_gspace, rho_core=rho_core)
 
         CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
         CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
 
         CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
         CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
      END IF
 
   END SUBROUTINE update_hartree_with_mp2
 
END MODULE qs_scf_post_gpw