!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright (C) 2000 - 2018  CP2K developers group                                               !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \brief checks the input and perform some automatic "magic" on it
!> \par History
!>      01.2006 created [fawzi]
!> \author fawzi
! **************************************************************************************************
MODULE input_cp2k_check
   USE cp_log_handling,                 ONLY: cp_to_string
   USE cp_para_types,                   ONLY: cp_para_env_type
   USE cp_parser_types,                 ONLY: cp_parser_type,&
                                              parser_create,&
                                              parser_release
   USE cp_units,                        ONLY: cp_unit_set_create,&
                                              cp_unit_set_release,&
                                              cp_unit_set_type
   USE input_constants,                 ONLY: &
        do_region_global, do_thermo_al, do_thermo_csvr, do_thermo_gle, do_thermo_nose, &
        do_thermo_same_as_part, negf_run, npt_f_ensemble, npt_i_ensemble, vdw_nl_LMKLL, &
        xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, xc_funct_hcth120, &
        xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, xc_funct_pbe, xc_funct_pbe0, &
        xc_funct_tpss, xc_funct_xwpbe, xc_none, xc_vdw_fun_nonloc
   USE input_keyword_types,             ONLY: keyword_type
   USE input_parsing,                   ONLY: section_vals_parse
   USE input_section_types,             ONLY: &
        section_type, section_vals_create, section_vals_get, section_vals_get_subs_vals, &
        section_vals_get_subs_vals3, section_vals_release, section_vals_remove_values, &
        section_vals_set_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set, &
        section_vals_val_unset
   USE input_val_types,                 ONLY: logical_t
   USE kinds,                           ONLY: default_path_length,&
                                              default_string_length,&
                                              dp
   USE memory_utilities,                ONLY: reallocate
   USE xc_input_constants,              ONLY: do_vwn5
#include "./base/base_uses.f90"

   IMPLICIT NONE
   PRIVATE

   LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_check'

   PUBLIC :: check_cp2k_input, xc_functionals_expand, remove_restart_info

CONTAINS

! **************************************************************************************************
!> \brief performs further checks on an input that parsed successfully
!> \param input_declaration ...
!> \param input_file the parsed input
!> \param para_env ...
!> \param output_unit ...
!> \author fawzi
!> \note
!>      at the moment does nothing
! **************************************************************************************************
   SUBROUTINE check_cp2k_input(input_declaration, input_file, para_env, output_unit)
      TYPE(section_type), POINTER                        :: input_declaration
      TYPE(section_vals_type), POINTER                   :: input_file
      TYPE(cp_para_env_type), POINTER                    :: para_env
      INTEGER, INTENT(IN), OPTIONAL                      :: output_unit

      CHARACTER(len=*), PARAMETER :: routineN = 'check_cp2k_input', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: handle, iforce_eval, nforce_eval, &
                                                            run_type
      LOGICAL                                            :: explicit, explicit_embed, explicit_mix
      TYPE(section_vals_type), POINTER                   :: section, section1, section2, section3, &
                                                            section4, sections

      CALL timeset(routineN, handle)
      CPASSERT(ASSOCIATED(input_file))
      CPASSERT(input_file%ref_count > 0)
      ! ext_restart
      IF (PRESENT(output_unit)) &
         CALL handle_ext_restart(input_declaration, input_file, para_env, output_unit)

      ! checks on force_eval section
      sections => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
      CALL section_vals_get(sections, n_repetition=nforce_eval)

      ! multiple force_eval only if present RESPA, or MIXED or EMBED calculation is performed
      section2 => section_vals_get_subs_vals(input_file, "MOTION%MD%RESPA")
      CALL section_vals_get(section2, explicit=explicit)
      DO iforce_eval = 1, nforce_eval
         section3 => section_vals_get_subs_vals(sections, "MIXED", &
                                                i_rep_section=iforce_eval)
         CALL section_vals_get(section3, explicit=explicit_mix)
         IF (explicit_mix) EXIT
      END DO
      DO iforce_eval = 1, nforce_eval
         section4 => section_vals_get_subs_vals(sections, "EMBED", &
                                                i_rep_section=iforce_eval)
         CALL section_vals_get(section4, explicit=explicit_embed)
         IF (explicit_embed) EXIT
      END DO
      ! also allow multiple force_eval for NEGF run
      CALL section_vals_val_get(input_file, "GLOBAL%RUN_TYPE", i_val=run_type)

      IF (((explicit .AND. (nforce_eval == 1)) .OR. (.NOT. explicit .AND. (nforce_eval > 1))) .AND. run_type /= negf_run) THEN
         IF ((explicit_mix .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_mix .AND. (nforce_eval > 1))) THEN
            IF ((explicit_embed .AND. (nforce_eval == 1)) .OR. (.NOT. explicit_embed .AND. (nforce_eval > 1))) THEN
               CALL cp_abort(__LOCATION__, &
                             "Error multiple force_env without RESPA or MIXED or EMBED, or RESPA with one single "// &
                             " or MIXED with only two force_env section.")
            END IF
         END IF
      END IF
      DO iforce_eval = 1, nforce_eval
         section => section_vals_get_subs_vals3(sections, "DFT", i_rep_section=iforce_eval)
         ! xc: expand and fix default for tddfpt
         section1 => section_vals_get_subs_vals(section, "XC")
         section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
         CALL xc_functionals_expand(section2, section1)
         section1 => section_vals_get_subs_vals(section, "TDDFPT%XC")
         section2 => section_vals_get_subs_vals(section, "TDDFPT%XC%XC_FUNCTIONAL")
         CALL section_vals_get(section2, explicit=explicit)
         IF (explicit) THEN
            CALL xc_functionals_expand(section2, section1)
         ELSE
            section2 => section_vals_get_subs_vals(section, "XC%XC_FUNCTIONAL")
            CALL section_vals_set_subs_vals(section, "TDDFPT%XC%XC_FUNCTIONAL", section2)
         END IF
      END DO

      CALL timestop(handle)
   END SUBROUTINE check_cp2k_input

! **************************************************************************************************
!> \brief expand a shortcutted functional section
!> \param functionals the functional section to expand
!> \param xc_section ...
!> \author fawzi
! **************************************************************************************************
   SUBROUTINE xc_functionals_expand(functionals, xc_section)
      TYPE(section_vals_type), POINTER                   :: functionals, xc_section

      CHARACTER(len=*), PARAMETER :: routineN = 'xc_functionals_expand', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: shortcut

      CALL section_vals_val_get(functionals, "_SECTION_PARAMETERS_", &
                                i_val=shortcut)
      SELECT CASE (shortcut)
      CASE (xc_funct_no_shortcut, xc_none)
         ! nothing to expand
      CASE (xc_funct_pbe0)
         CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "PBE%SCALE_X", &
                                   r_val=0.75_dp)
         CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
                                   r_val=1.0_dp)
         ! Hartree Fock Exact Exchange
         CALL section_vals_val_set(xc_section, "HF%FRACTION", &
                                   r_val=0.25_dp)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_beefvdw)
         CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", & !40% PBEc
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "PBE%SCALE_C", &
                                   r_val=0.3998335231_dp)
         CALL section_vals_val_set(functionals, "PBE%SCALE_X", & !no PBEx
                                   r_val=0.0000000000_dp)

         !PW92 correlation functional from libxc is required.
         !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
         !decimal) and yields inconsistent forces in a DEBUG run.
         !(rk, 6.3.2014)
         CALL section_vals_val_set(functionals, "LIBXC%_SECTION_PARAMETERS_", & !60%LDA
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "LIBXC%FUNCTIONAL", &
                                   c_val="LDA_C_PW")
         CALL section_vals_val_set(functionals, "LIBXC%SCALE", &
                                   r_val=0.6001664769_dp)

         CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange
                                   l_val=.TRUE.)

         !NONLOCAL, LMKLL.
         CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%DISPERSION_FUNCTIONAL", &
                                   i_val=xc_vdw_fun_nonloc)
         CALL section_vals_val_set(xc_section, "VDW_POTENTIAL%NON_LOCAL%TYPE", &
                                   i_val=vdw_nl_LMKLL)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_b3lyp)
         CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "BECKE88%SCALE_X", &
                                   r_val=0.72_dp)
         CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "LYP%SCALE_C", &
                                   r_val=0.81_dp)
         CALL section_vals_val_set(functionals, "VWN%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "VWN%FUNCTIONAL_TYPE", &
                                   i_val=do_vwn5)
         CALL section_vals_val_set(functionals, "VWN%SCALE_C", &
                                   r_val=0.19_dp)
         CALL section_vals_val_set(functionals, "XALPHA%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "XALPHA%SCALE_X", &
                                   r_val=0.08_dp)
         ! Hartree Fock Exact Exchange
         CALL section_vals_val_set(xc_section, "HF%FRACTION", &
                                   r_val=0.20_dp)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_blyp)
         CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_bp)
         CALL section_vals_val_set(functionals, "BECKE88%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "P86C%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_pade)
         CALL section_vals_val_set(functionals, "PADE%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_pbe)
         CALL section_vals_val_set(functionals, "PBE%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_xwpbe)
         CALL section_vals_val_set(functionals, "XWPBE%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_tpss)
         CALL section_vals_val_set(functionals, "TPSS%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_olyp)
         CALL section_vals_val_set(functionals, "OPTX%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "LYP%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE (xc_funct_hcth120)
         CALL section_vals_val_set(functionals, "HCTH%_SECTION_PARAMETERS_", &
                                   l_val=.TRUE.)
         CALL section_vals_val_set(functionals, "HCTH%PARAMETER_SET", &
                                   i_val=120)
         CALL section_vals_val_set(functionals, "_SECTION_PARAMETERS_", &
                                   i_val=xc_funct_no_shortcut)
      CASE default
         CPABORT("unknown shortcut "//TRIM(ADJUSTL(cp_to_string(shortcut))))
      END SELECT
   END SUBROUTINE xc_functionals_expand

! **************************************************************************************************
!> \brief Replaces the requested sections in the input with those found
!>      in the external restart (EXT_RESTART%RESTART_FILE_NAME).
!> \param input_declaration ...
!> \param input_file the input file to initialize
!> \param para_env ...
!> \param output_unit ...
!> \author fawzi
! **************************************************************************************************
   SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_unit)
      TYPE(section_type), POINTER                        :: input_declaration
      TYPE(section_vals_type), POINTER                   :: input_file
      TYPE(cp_para_env_type), POINTER                    :: para_env
      INTEGER, INTENT(IN)                                :: output_unit

      CHARACTER(len=*), PARAMETER :: routineN = 'handle_ext_restart', &
         routineP = moduleN//':'//routineN

      CHARACTER(default_path_length)                     :: binary_restart_file, r_file_path
      CHARACTER(default_string_length)                   :: path
      CHARACTER(LEN=default_string_length), &
         DIMENSION(:), POINTER                           :: restarted_infos
      INTEGER                                            :: ensemble, handle, i_rep_val, &
                                                            iforce_eval, myi, n_rep_val, &
                                                            nforce_eval1, nforce_eval2
      INTEGER, DIMENSION(:), POINTER                     :: ivec, iwalkers_status, iwork, &
                                                            rwalkers_status
      LOGICAL                                            :: bsse_check, check, explicit1, explicit2, &
                                                            flag, flag2, qmmm_check, subsys_check
      REAL(KIND=dp)                                      :: myt
      REAL(KIND=dp), DIMENSION(:), POINTER               :: vec, work
      TYPE(cp_parser_type), POINTER                      :: cpparser
      TYPE(cp_unit_set_type), POINTER                    :: default_units
      TYPE(section_vals_type), POINTER                   :: r_section, rep_sections, restart_file, &
                                                            section, section1, section2, &
                                                            sections1, sections2

      NULLIFY (restarted_infos, iwalkers_status, rwalkers_status, vec, ivec, work, iwork)
      CALL timeset(routineN, handle)
      ! Handle restart file
      r_section => section_vals_get_subs_vals(input_file, "EXT_RESTART")
      CALL section_vals_val_get(r_section, "RESTART_FILE_NAME", c_val=r_file_path)
      CALL section_vals_val_get(r_section, "BINARY_RESTART_FILE_NAME", c_val=binary_restart_file)

      IF (r_file_path /= " ") THEN
         ! parse the input
         NULLIFY (default_units, restart_file)
         CALL section_vals_create(restart_file, input_declaration)
         NULLIFY (cpparser)
         CALL parser_create(cpparser, file_name=r_file_path, para_env=para_env)
         CALL cp_unit_set_create(default_units, "OUTPUT")
         CALL section_vals_parse(restart_file, cpparser, root_section=.FALSE., &
                                 default_units=default_units)
         CALL cp_unit_set_release(default_units)
         CALL parser_release(cpparser)

         ! Restart and input files same number of force_env sections
         sections1 => section_vals_get_subs_vals(restart_file, "FORCE_EVAL")
         CALL section_vals_get(sections1, n_repetition=nforce_eval1)
         sections2 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
         CALL section_vals_get(sections2, n_repetition=nforce_eval2)
         IF (nforce_eval1 /= nforce_eval2) THEN
            CPABORT("Restart and input file MUST have the number of force_env sections")
         END IF
         ! Handle default restarts
         CALL handle_defaults_restart(r_section)

         ! Real restart of force_evals
         DO iforce_eval = 1, nforce_eval1
            section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", &
                                                    i_rep_section=iforce_eval)
            section2 => section_vals_get_subs_vals3(sections2, "SUBSYS", &
                                                    i_rep_section=iforce_eval)
            ! Some care needs to be handled when treating multiple force_eval
            ! Both subsys need to be consistently associated or not
            ! Mixed stuff will be rejected for safety reason..
            subsys_check = (ASSOCIATED(section1) .EQV. ASSOCIATED(section2))
            IF (subsys_check) THEN
               IF (ASSOCIATED(section1)) THEN
                  CALL section_vals_val_get(r_section, "RESTART_CELL", l_val=flag)
                  IF (flag) THEN
                     section => section_vals_get_subs_vals(section1, "CELL")
                     CALL section_vals_set_subs_vals(section2, "CELL", section)
                     CALL set_restart_info("CELL", restarted_infos)
                  END IF

                  CALL section_vals_val_get(r_section, "RESTART_POS", l_val=flag)
                  IF (flag) THEN
                     section => section_vals_get_subs_vals(section1, "COORD")
                     CALL section_vals_set_subs_vals(section2, "COORD", section)
                     CALL set_restart_info("COORDINATES", restarted_infos)
                     ! Copy over also the information on the multiple_unit_cell
                     CALL section_vals_val_get(section1, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals=ivec)
                     ALLOCATE (iwork(3))
                     iwork = ivec
                     CALL section_vals_val_set(section2, "TOPOLOGY%MULTIPLE_UNIT_CELL", i_vals_ptr=iwork)
                  END IF

                  CALL section_vals_val_get(r_section, "RESTART_RANDOMG", l_val=flag)
                  IF (flag) THEN
                     section => section_vals_get_subs_vals(section1, "RNG_INIT")
                     CALL section_vals_set_subs_vals(section2, "RNG_INIT", section)
                     CALL set_restart_info("RANDOM NUMBER GENERATOR", restarted_infos)
                  END IF

                  CALL section_vals_val_get(r_section, "RESTART_VEL", l_val=flag)
                  IF (flag) THEN
                     section => section_vals_get_subs_vals(section1, "VELOCITY")
                     CALL section_vals_set_subs_vals(section2, "VELOCITY", section)
                     CALL set_restart_info("VELOCITIES", restarted_infos)
                  END IF

                  ! Core-Shell information "restarted" only when strictly necessary
                  CALL section_vals_val_get(r_section, "RESTART_SHELL_POS", l_val=flag)
                  IF (flag) THEN
                     section => section_vals_get_subs_vals(section1, "SHELL_COORD")
                     CALL section_vals_set_subs_vals(section2, "SHELL_COORD", section)
                     IF (check_restart(section1, section2, "SHELL_COORD")) &
                        CALL set_restart_info("SHELL COORDINATES", restarted_infos)
                  END IF
                  CALL section_vals_val_get(r_section, "RESTART_CORE_POS", l_val=flag)
                  IF (flag) THEN
                     section => section_vals_get_subs_vals(section1, "CORE_COORD")
                     CALL section_vals_set_subs_vals(section2, "CORE_COORD", section)
                     IF (check_restart(section1, section2, "CORE_COORD")) &
                        CALL set_restart_info("CORE COORDINATES", restarted_infos)
                  END IF
                  CALL section_vals_val_get(r_section, "RESTART_SHELL_VELOCITY", l_val=flag)
                  IF (flag) THEN
                     section => section_vals_get_subs_vals(section1, "SHELL_VELOCITY")
                     CALL section_vals_set_subs_vals(section2, "SHELL_VELOCITY", section)
                     IF (check_restart(section1, section2, "SHELL_VELOCITY")) &
                        CALL set_restart_info("SHELL VELOCITIES", restarted_infos)
                  END IF
                  CALL section_vals_val_get(r_section, "RESTART_CORE_VELOCITY", l_val=flag)
                  IF (flag) THEN
                     section => section_vals_get_subs_vals(section1, "CORE_VELOCITY")
                     CALL section_vals_set_subs_vals(section2, "CORE_VELOCITY", section)
                     IF (check_restart(section1, section2, "CORE_VELOCITY")) &
                        CALL set_restart_info("CORE VELOCITIES", restarted_infos)
                  END IF
               END IF
            ELSE
               CALL cp_abort(__LOCATION__, &
                             "Error while reading the restart file. Two force_eval have incompatible"// &
                             " subsys.One of them has an allocated subsys while the other has not! Check your"// &
                             " input file or whether the restart file is compatible with the input!")
            END IF
            ! QMMM restarts
            CALL section_vals_val_get(r_section, "RESTART_QMMM", l_val=flag)
            section1 => section_vals_get_subs_vals3(sections1, "QMMM", i_rep_section=iforce_eval)
            section2 => section_vals_get_subs_vals3(sections2, "QMMM", i_rep_section=iforce_eval)
            CALL section_vals_get(section1, explicit=explicit1)
            CALL section_vals_get(section2, explicit=explicit2)
            qmmm_check = (explicit1 .AND. explicit2)
            IF (flag .AND. qmmm_check) THEN
               CALL set_restart_info("QMMM TRANSLATION VECTOR", restarted_infos)
               CALL section_vals_val_get(section1, "INITIAL_TRANSLATION_VECTOR", r_vals=vec)
               ALLOCATE (work(3))
               work = vec
               CALL section_vals_val_set(section2, "INITIAL_TRANSLATION_VECTOR", r_vals_ptr=work)
            END IF
            ! BSSE restarts
            CALL section_vals_val_get(r_section, "RESTART_BSSE", l_val=flag)
            section1 => section_vals_get_subs_vals3(sections1, "BSSE", i_rep_section=iforce_eval)
            section2 => section_vals_get_subs_vals3(sections2, "BSSE", i_rep_section=iforce_eval)
            CALL section_vals_get(section1, explicit=explicit1)
            CALL section_vals_get(section2, explicit=explicit2)
            bsse_check = (explicit1 .AND. explicit2)
            IF (flag .AND. bsse_check) THEN
               section => section_vals_get_subs_vals(section1, "FRAGMENT_ENERGIES")
               CALL section_vals_set_subs_vals(section2, "FRAGMENT_ENERGIES", section)
               CALL set_restart_info("BSSE FRAGMENT ENERGIES", restarted_infos)
            END IF
         END DO

         CALL section_vals_val_get(r_section, "RESTART_COUNTERS", l_val=flag)
         IF (flag) THEN
            IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
               CALL section_vals_val_get(restart_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
               CALL section_vals_val_set(input_file, "MOTION%MD%STEP_START_VAL", i_val=myi)
               CALL section_vals_val_get(restart_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
               CALL section_vals_val_set(input_file, "MOTION%MD%TIME_START_VAL", r_val=myt)
               CALL section_vals_val_get(restart_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
               CALL section_vals_val_set(input_file, "MOTION%MD%ECONS_START_VAL", r_val=myt)
               CALL set_restart_info("MD COUNTERS", restarted_infos)
            END IF
            !
            IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
               ! GEO_OPT
               CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
               CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%STEP_START_VAL", i_val=myi)
               CALL set_restart_info("GEO_OPT COUNTERS", restarted_infos)
               ! ROT_OPT
               IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT")) THEN
                  CALL section_vals_val_get(restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
                                            i_val=myi)
                  CALL section_vals_val_set(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%STEP_START_VAL", &
                                            i_val=myi)
                  CALL set_restart_info("ROT_OPT COUNTERS", restarted_infos)
               END IF
            END IF
            !
            IF (check_restart(input_file, restart_file, "MOTION%GEO_OPT")) THEN
               ! CELL_OPT
               CALL section_vals_val_get(restart_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
               CALL section_vals_val_set(input_file, "MOTION%CELL_OPT%STEP_START_VAL", i_val=myi)
               CALL set_restart_info("CELL_OPT COUNTERS", restarted_infos)
            END IF
            !
            IF (check_restart(input_file, restart_file, "OPTIMIZE_INPUT")) THEN
               CALL section_vals_val_get(restart_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
               CALL section_vals_val_set(input_file, "OPTIMIZE_INPUT%ITER_START_VAL", i_val=myi)
               CALL set_restart_info("OPTIMIZE_INPUT ITERATION NUMBER", restarted_infos)
            END IF
            !
            IF (check_restart(input_file, restart_file, "MOTION%PINT")) THEN
               ! PINT
               CALL section_vals_val_get(restart_file, "MOTION%PINT%ITERATION", i_val=myi)
               CALL section_vals_val_set(input_file, "MOTION%PINT%ITERATION", i_val=myi)
               CALL set_restart_info("PINT ITERATION NUMBER", restarted_infos)
            END IF
            !
            CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag2)
            IF (flag2 .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
               CALL section_vals_val_get(restart_file, &
                                         "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
               CALL section_vals_val_set(input_file, &
                                         "MOTION%FREE_ENERGY%METADYN%STEP_START_VAL", i_val=myi)
               CALL section_vals_val_get(restart_file, &
                                         "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
               CALL section_vals_val_set(input_file, &
                                         "MOTION%FREE_ENERGY%METADYN%NHILLS_START_VAL", i_val=myi)
               !RG Adaptive hills
               CALL section_vals_val_get(restart_file, &
                                         "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
               CALL section_vals_val_set(input_file, &
                                         "MOTION%FREE_ENERGY%METADYN%OLD_HILL_NUMBER", i_val=myi)
               CALL section_vals_val_get(restart_file, &
                                         "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
               CALL section_vals_val_set(input_file, &
                                         "MOTION%FREE_ENERGY%METADYN%OLD_HILL_STEP", i_val=myi)
               !RG Adaptive hills
               CALL set_restart_info("METADYNAMIC COUNTERS", restarted_infos)
            END IF
         END IF

         CALL section_vals_val_get(r_section, "RESTART_AVERAGES", l_val=flag)
         IF (flag) THEN
            IF (check_restart(input_file, restart_file, "MOTION%MD")) THEN
               rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES")
               CALL section_vals_set_subs_vals(input_file, "MOTION%MD%AVERAGES%RESTART_AVERAGES", rep_sections)
               CALL set_restart_info("MD AVERAGES", restarted_infos)
            END IF
         END IF

         CALL section_vals_val_get(r_section, "RESTART_BAND", l_val=flag)
         IF (flag .AND. check_restart(input_file, restart_file, "MOTION%BAND")) THEN
            rep_sections => section_vals_get_subs_vals(restart_file, "MOTION%BAND%REPLICA")
            CALL section_vals_set_subs_vals(input_file, "MOTION%BAND%REPLICA", rep_sections)
            CALL set_restart_info("BAND CALCULATION", restarted_infos)
         END IF

         CALL section_vals_val_get(r_section, "RESTART_OPTIMIZE_INPUT_VARIABLES", l_val=flag)
         IF (flag .AND. check_restart(input_file, restart_file, "OPTIMIZE_INPUT%VARIABLE")) THEN
            rep_sections => section_vals_get_subs_vals(restart_file, "OPTIMIZE_INPUT%VARIABLE")
            CALL section_vals_set_subs_vals(input_file, "OPTIMIZE_INPUT%VARIABLE", rep_sections)
            CALL set_restart_info("OPTIMIZE_INPUT: VARIABLES", restarted_infos)
         END IF

         CALL section_vals_val_get(r_section, "RESTART_BAROSTAT", l_val=flag)
         IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")) THEN
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%MD%BAROSTAT%MASS")
            CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%MASS", &
                                            section)
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%MD%BAROSTAT%VELOCITY")
            CALL section_vals_set_subs_vals(input_file, "MOTION%MD%BAROSTAT%VELOCITY", &
                                            section)
            CALL set_restart_info("BAROSTAT", restarted_infos)
         END IF

         flag = check_restart(input_file, restart_file, "MOTION%MD")
         IF (flag) THEN
            CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
            IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble) THEN
               CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
               check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
               CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &
                                       check=check)
               IF (flag .AND. check) CALL set_restart_info("THERMOSTAT OF BAROSTAT", restarted_infos)
            END IF
         END IF

         check = check_restart(input_file, restart_file, "MOTION%MD%SHELL")
         IF (check) THEN
            CALL section_vals_val_get(r_section, "RESTART_SHELL_THERMOSTAT", l_val=flag)
            CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%SHELL%THERMOSTAT")
            CALL set_restart_info("SHELL THERMOSTAT", restarted_infos)
         END IF

         CALL section_vals_val_get(r_section, "RESTART_THERMOSTAT", l_val=flag)
         CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%THERMOSTAT")
         IF (flag) CALL set_restart_info("PARTICLE THERMOSTAT", restarted_infos)

         CALL section_vals_val_get(r_section, "RESTART_CONSTRAINT", l_val=flag)
         IF (flag .AND. check_restart(input_file, restart_file, "MOTION%CONSTRAINT")) THEN
            section => section_vals_get_subs_vals(restart_file, "MOTION%CONSTRAINT")
            CALL section_vals_set_subs_vals(input_file, "MOTION%CONSTRAINT", section)
            CALL set_restart_info("CONSTRAINTS/RESTRAINTS", restarted_infos)
         END IF

         CALL section_vals_val_get(r_section, "RESTART_METADYNAMICS", l_val=flag)
         IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN")) THEN
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
            CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_POS", &
                                            section)
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
            CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE", &
                                            section)
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
            CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT", &
                                            section)
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
            CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT", &
                                            section)
            ! Extended Lagrangian
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
            CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0", &
                                            section)
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
            CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP", &
                                            section)
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
            CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_SS", &
                                            section)
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
            CALL section_vals_set_subs_vals(input_file, "MOTION%FREE_ENERGY%METADYN%EXT_LAGRANGE_FS", &
                                            section)
            CALL set_restart_info("METADYNAMICS", restarted_infos)
         END IF

         CALL section_vals_val_get(r_section, "RESTART_TEMPERATURE_ANNEALING", l_val=flag)
         IF (flag .AND. check_restart(input_file, restart_file, "MOTION%MD")) THEN
            CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE_ANNEALING", r_val=myt, explicit=explicit1)
            IF ((.NOT. explicit1) .OR. (ABS(1._dp-myt) <= 1.E-10_dp)) THEN
               CALL cp_warn(__LOCATION__, &
                            "I'm about to override the input temperature "// &
                            "with the temperature found in external restart "// &
                            "but TEMPERATURE_ANNEALING isn't explicitly given or it is set to 1.")
            END IF
            CALL section_vals_val_get(restart_file, "MOTION%MD%TEMPERATURE", r_val=myt, explicit=explicit1)
            IF (explicit1) THEN
               CALL section_vals_val_get(input_file, "MOTION%MD%TEMPERATURE", r_val=myt)
            ELSE
               CALL cp_warn(__LOCATION__, &
                            "I'm not going to override the input temperature "// &
                            "since the temperature isn't explicitly given in the external restart.")
            END IF
         END IF

         CALL section_vals_val_get(r_section, "RESTART_WALKERS", l_val=flag)
         IF (flag .AND. check_restart(input_file, restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS")) THEN
            CALL section_vals_val_get(restart_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
                                      i_vals=rwalkers_status)
            ALLOCATE (iwalkers_status(SIZE(rwalkers_status)))
            iwalkers_status = rwalkers_status
            CALL section_vals_val_set(input_file, "MOTION%FREE_ENERGY%METADYN%MULTIPLE_WALKERS%WALKERS_STATUS", &
                                      i_vals_ptr=iwalkers_status)
            CALL set_restart_info("WALKERS INFO", restarted_infos)
         END IF

         CALL section_vals_val_get(r_section, "RESTART_DIMER", l_val=flag)
         IF (flag .AND. check_restart(input_file, restart_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER")) THEN
            section => section_vals_get_subs_vals(restart_file, &
                                                  "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR")
            CALL section_vals_set_subs_vals(input_file, "MOTION%GEO_OPT%TRANSITION_STATE%DIMER%DIMER_VECTOR", &
                                            section)
            CALL set_restart_info("DIMER TRANSITION STATE SEARCH", restarted_infos)
         END IF

         CALL section_vals_val_get(r_section, "CUSTOM_PATH", n_rep_val=n_rep_val)
         DO i_rep_val = 1, n_rep_val
            CALL section_vals_val_get(r_section, "CUSTOM_PATH", i_rep_val=i_rep_val, c_val=path)
            IF (path /= " ") THEN
               section => section_vals_get_subs_vals(restart_file, path)
               CALL section_vals_set_subs_vals(input_file, path, section)
               CALL set_restart_info("USER RESTART: "//TRIM(path), restarted_infos)
            END IF
         END DO

         CALL section_vals_val_get(r_section, "RESTART_RTP", l_val=flag)
         !          IF(flag.AND.check_restart(input_file, restart_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")) THEN
         IF (flag) THEN
            section => section_vals_get_subs_vals(restart_file, &
                                                  "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION")
            CALL section_vals_val_get(section, "INITIAL_WFN", i_val=myi)
            CALL section_vals_val_set(input_file, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATION%INITIAL_WFN", &
                                      i_val=myi)
            CALL set_restart_info("REAL TIME PROPAGATION", restarted_infos)
         END IF

         ! PIMD
         CALL section_vals_val_get(r_section, "RESTART_PINT_POS", l_val=flag)
         IF (flag) THEN
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%COORD")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%COORD", section)
            CALL set_restart_info("PINT BEAD POSITIONS", restarted_infos)
         END IF
         CALL section_vals_val_get(r_section, "RESTART_PINT_VEL", l_val=flag)
         IF (flag) THEN
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%BEADS%VELOCITY")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%BEADS%VELOCITY", section)
            CALL set_restart_info("PINT BEAD VELOCITIES", restarted_infos)
         END IF
         CALL section_vals_val_get(r_section, "RESTART_PINT_NOSE", l_val=flag)
         IF (flag) THEN
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%COORD")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%COORD", section)
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%NOSE%VELOCITY")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%NOSE%VELOCITY", section)
            CALL set_restart_info("PINT NOSE THERMOSTAT", restarted_infos)
         END IF
         CALL section_vals_val_get(r_section, "RESTART_PINT_GLE", l_val=flag)
         IF (flag) THEN
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%GLE")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%GLE", section)
            CALL set_restart_info("PINT GLE THERMOSTAT", restarted_infos)
         END IF

         ! PIMC
         !
         CALL section_vals_val_get(r_section, "RESTART_HELIUM_POS", l_val=flag)
         IF (flag) THEN
            CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
                                      explicit=explicit1)
            IF (.NOT. explicit1) THEN
               CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
               CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
            END IF
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%COORD")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%COORD", section)
            CALL set_restart_info("HELIUM BEAD POSITIONS", restarted_infos)
         END IF
         !
         CALL section_vals_val_get(r_section, "RESTART_HELIUM_PERMUTATION", l_val=flag)
         IF (flag) THEN
            CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
                                      explicit=explicit1)
            IF (.NOT. explicit1) THEN
               CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
               CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
            END IF
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%PERM")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%PERM", section)
            CALL set_restart_info("HELIUM PERMUTATION STATE", restarted_infos)
         END IF
         !
         CALL section_vals_val_get(r_section, "RESTART_HELIUM_FORCE", l_val=flag)
         IF (flag) THEN
            CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
                                      explicit=explicit1)
            IF (.NOT. explicit1) THEN
               CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
               CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
            END IF
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%FORCE")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%FORCE", section)
            CALL set_restart_info("HELIUM FORCES ON SOLUTE", restarted_infos)
         END IF
         !
         CALL section_vals_val_get(r_section, "RESTART_HELIUM_RNG", l_val=flag)
         IF (flag) THEN
            CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
                                      explicit=explicit1)
            IF (.NOT. explicit1) THEN
               CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
               CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
            END IF
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RNG_STATE")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RNG_STATE", section)
            CALL set_restart_info("HELIUM RNG STATE", restarted_infos)
         END IF
         !
         !
         CALL section_vals_val_get(r_section, "RESTART_HELIUM_DENSITIES", l_val=flag)
         IF (flag) THEN
            CALL section_vals_val_get(input_file, "MOTION%PINT%HELIUM%NUM_ENV", &
                                      explicit=explicit1)
            IF (.NOT. explicit1) THEN
               CALL section_vals_val_get(restart_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
               CALL section_vals_val_set(input_file, "MOTION%PINT%HELIUM%NUM_ENV", i_val=myi)
            END IF
            section => section_vals_get_subs_vals(restart_file, "MOTION%PINT%HELIUM%RHO")
            CALL section_vals_set_subs_vals(input_file, "MOTION%PINT%HELIUM%RHO", section)
            CALL set_restart_info("HELIUM DENSITIES", restarted_infos)
         END IF
         !
         CALL section_vals_val_set(r_section, "RESTART_FILE_NAME", c_val=" ")
         CALL section_vals_release(restart_file)
         CALL release_restart_info(restarted_infos, r_file_path, binary_restart_file, &
                                   output_unit)
      END IF
      CALL timestop(handle)
   END SUBROUTINE handle_ext_restart

! **************************************************************************************************
!> \brief store information on the restarted quantities
!> \param label ...
!> \param restarted_infos ...
!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
! **************************************************************************************************
   SUBROUTINE set_restart_info(label, restarted_infos)

      CHARACTER(LEN=*), INTENT(IN)                       :: label
      CHARACTER(LEN=default_string_length), &
         DIMENSION(:), POINTER                           :: restarted_infos

      CHARACTER(len=*), PARAMETER :: routineN = 'set_restart_info', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: isize

      isize = 0
      IF (ASSOCIATED(restarted_infos)) isize = SIZE(restarted_infos)
      isize = isize+1
      CALL reallocate(restarted_infos, 1, isize)
      restarted_infos(isize) = TRIM(label)

   END SUBROUTINE set_restart_info

! **************************************************************************************************
!> \brief dumps on output the information on the information effectively restarted
!> \param restarted_infos ...
!> \param r_file_path ...
!> \param binary_restart_file ...
!> \param output_unit ...
!> \author Teodoro Laino [tlaino] 09.2008 - University of Zurich
! **************************************************************************************************
   SUBROUTINE release_restart_info(restarted_infos, r_file_path, &
                                   binary_restart_file, output_unit)
      CHARACTER(LEN=default_string_length), &
         DIMENSION(:), POINTER                           :: restarted_infos
      CHARACTER(LEN=*), INTENT(IN)                       :: r_file_path, binary_restart_file
      INTEGER, INTENT(IN)                                :: output_unit

      CHARACTER(len=*), PARAMETER :: routineN = 'release_restart_info', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: i, j

      IF (output_unit > 0 .AND. ASSOCIATED(restarted_infos)) THEN
         WRITE (output_unit, '(1X,79("*"))')
         WRITE (output_unit, '(1X,"*",T30,A,T80,"*")') " RESTART INFORMATION "
         WRITE (output_unit, '(1X,79("*"))')
         WRITE (output_unit, '(1X,"*",T80,"*")')
         i = 1
         WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') "    RESTART FILE NAME:  ", &
            r_file_path(53*(i-1)+1:53*i)
         DO i = 2, CEILING(REAL(LEN_TRIM(r_file_path), KIND=dp)/53.0_dp)
            WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') r_file_path(53*(i-1)+1:53*i)
         END DO
         IF (LEN_TRIM(binary_restart_file) > 0) THEN
            i = 1
            WRITE (output_unit, '(1X,"*",A,T26,A,T80,"*")') "  BINARY RESTART FILE:  ", &
               binary_restart_file(53*(i-1)+1:53*i)
            DO i = 2, CEILING(REAL(LEN_TRIM(binary_restart_file), KIND=dp)/53.0_dp)
               WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') binary_restart_file(53*(i-1)+1:53*i)
            END DO
         END IF
         WRITE (output_unit, '(1X,"*",T80,"*")')
         WRITE (output_unit, '(1X,"*", A,T80,"*")') " RESTARTED QUANTITIES:  "
         DO j = 1, SIZE(restarted_infos)
            DO i = 1, CEILING(REAL(LEN_TRIM(restarted_infos(j)), KIND=dp)/53.0_dp)
               WRITE (output_unit, '(T1,1X,"*",T26,A,T80,"*")') restarted_infos(j) (53*(i-1)+1:53*i)
            END DO
         END DO
         WRITE (output_unit, '(1X,79("*"),/)')
      END IF
      IF (ASSOCIATED(restarted_infos)) THEN
         DEALLOCATE (restarted_infos)
      END IF
   END SUBROUTINE release_restart_info

! **************************************************************************************************
!> \brief Possibly restart thermostats information
!> \param flag ...
!> \param input_file the input file to initialize
!> \param restart_file ...
!> \param path ...
!> \param check ...
!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
! **************************************************************************************************
   SUBROUTINE restart_thermostat(flag, input_file, restart_file, path, check)
      LOGICAL, INTENT(IN)                                :: flag
      TYPE(section_vals_type), POINTER                   :: input_file, restart_file
      CHARACTER(LEN=*), INTENT(IN)                       :: path
      LOGICAL, INTENT(IN), OPTIONAL                      :: check

      CHARACTER(len=*), PARAMETER :: routineN = 'restart_thermostat', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: input_region, input_type, &
                                                            restart_region, restart_type
      LOGICAL                                            :: check_loc, skip_other_checks
      TYPE(section_vals_type), POINTER                   :: section

      check_loc = check_restart(input_file, restart_file, TRIM(path))
      skip_other_checks = PRESENT(check)
      IF (skip_other_checks) check_loc = check
      IF (flag .AND. check_loc) THEN
         ! Let's check if the thermostat type is different otherwise it does not make any
         ! sense to do any kind of restart
         CALL section_vals_val_get(input_file, TRIM(path)//"%TYPE", i_val=input_type)
         CALL section_vals_val_get(restart_file, TRIM(path)//"%TYPE", i_val=restart_type)

         IF (input_type == do_thermo_same_as_part) THEN
            CALL section_vals_val_get(input_file, "MOTION%MD%THERMOSTAT%TYPE", i_val=input_type)
         END IF

         IF (skip_other_checks) THEN
            input_region = do_region_global
            restart_region = do_region_global
         ELSE
            ! Also the regions must be the same..
            CALL section_vals_val_get(input_file, TRIM(path)//"%REGION", i_val=input_region)
            CALL section_vals_val_get(restart_file, TRIM(path)//"%REGION", i_val=restart_region)
         END IF

         IF ((input_type == restart_type) .AND. (input_region == restart_region)) THEN
            SELECT CASE (input_type)
            CASE (do_thermo_nose)
               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%COORD")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%COORD", section)

               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%VELOCITY")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%VELOCITY", section)

               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%MASS")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%MASS", section)

               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%NOSE%FORCE")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%NOSE%FORCE", section)
            CASE (do_thermo_csvr)
               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%CSVR%THERMOSTAT_ENERGY")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%CSVR%THERMOSTAT_ENERGY", section)
               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%CSVR%RNG_INIT")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%CSVR%RNG_INIT", section)
            CASE (do_thermo_gle)
               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%GLE%THERMOSTAT_ENERGY")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%GLE%THERMOSTAT_ENERGY", section)
               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%GLE%RNG_INIT")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%GLE%RNG_INIT", section)
               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%GLE%S")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%GLE%S", section)
            CASE (do_thermo_al)
               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%AD_LANGEVIN%CHI")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%AD_LANGEVIN%CHI", section)
               section => section_vals_get_subs_vals(restart_file, TRIM(path)//"%AD_LANGEVIN%MASS")
               CALL section_vals_set_subs_vals(input_file, TRIM(path)//"%AD_LANGEVIN%MASS", section)
            END SELECT
         ELSE
            IF (input_type /= restart_type) &
               CALL cp_warn(__LOCATION__, &
                            "Requested to restart thermostat: "//TRIM(path)//". The thermostat "// &
                            "specified in the input file and the information present in the restart "// &
                            "file do not match the same type of thermostat! Restarting is not possible! "// &
                            "Thermostat will not be restarted! ")
            IF (input_region /= restart_region) &
               CALL cp_warn(__LOCATION__, &
                            "Requested to restart thermostat: "//TRIM(path)//". The thermostat "// &
                            "specified in the input file and the information present in the restart "// &
                            "file do not match the same type of REGION! Restarting is not possible! "// &
                            "Thermostat will not be restarted! ")
         END IF
      END IF
   END SUBROUTINE restart_thermostat

! **************************************************************************************************
!> \brief Checks if there are the proper conditions to do a restart
!> \param input_file the input file to initialize
!> \param restart_file ...
!> \param tag_section ...
!> \return ...
!> \author teo
! **************************************************************************************************
   FUNCTION check_restart(input_file, restart_file, tag_section) RESULT(do_restart)
      TYPE(section_vals_type), POINTER                   :: input_file, restart_file
      CHARACTER(LEN=*), INTENT(IN)                       :: tag_section
      LOGICAL                                            :: do_restart

      CHARACTER(len=*), PARAMETER :: routineN = 'check_restart', routineP = moduleN//':'//routineN

      INTEGER                                            :: handle
      LOGICAL                                            :: explicit1, explicit2
      TYPE(section_vals_type), POINTER                   :: work_section

      CALL timeset(routineN, handle)
      NULLIFY (work_section)
      work_section => section_vals_get_subs_vals(input_file, TRIM(tag_section))
      CALL section_vals_get(work_section, explicit=explicit1)
      work_section => section_vals_get_subs_vals(restart_file, TRIM(tag_section))
      CALL section_vals_get(work_section, explicit=explicit2)

      do_restart = explicit1 .AND. explicit2
      CALL timestop(handle)
   END FUNCTION check_restart

! **************************************************************************************************
!> \brief Removes section used to restart a calculation from an
!>      input file in memory
!> \param input_file the input file to initialize
!> \author teo
! **************************************************************************************************
   SUBROUTINE remove_restart_info(input_file)
      TYPE(section_vals_type), POINTER                   :: input_file

      CHARACTER(len=*), PARAMETER :: routineN = 'remove_restart_info', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: handle, iforce_eval, nforce_eval1
      LOGICAL                                            :: explicit1
      TYPE(section_vals_type), POINTER                   :: md_section, motion_section, section1, &
                                                            section_to_delete, sections1, &
                                                            work_section

      CALL timeset(routineN, handle)

      NULLIFY (work_section)
      section_to_delete => section_vals_get_subs_vals(input_file, "EXT_RESTART")
      CALL section_vals_remove_values(section_to_delete)
      sections1 => section_vals_get_subs_vals(input_file, "FORCE_EVAL")
      CALL section_vals_get(sections1, n_repetition=nforce_eval1)

      DO iforce_eval = 1, nforce_eval1
         section1 => section_vals_get_subs_vals3(sections1, "SUBSYS", i_rep_section=iforce_eval)
         section_to_delete => section_vals_get_subs_vals(section1, "COORD")
         CALL section_vals_remove_values(section_to_delete)
         section_to_delete => section_vals_get_subs_vals(section1, "VELOCITY")
         CALL section_vals_remove_values(section_to_delete)
      END DO

      motion_section => section_vals_get_subs_vals(input_file, "MOTION")
      md_section => section_vals_get_subs_vals(motion_section, "MD")
      CALL section_vals_get(md_section, explicit=explicit1)
      IF (explicit1) THEN
         CALL section_vals_val_unset(md_section, "STEP_START_VAL")
         CALL section_vals_val_unset(md_section, "TIME_START_VAL")
         CALL section_vals_val_unset(md_section, "ECONS_START_VAL")
      END IF
      work_section => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN")
      CALL section_vals_get(work_section, explicit=explicit1)
      IF (explicit1) THEN
         CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%STEP_START_VAL")
         CALL section_vals_val_unset(motion_section, "FREE_ENERGY%METADYN%NHILLS_START_VAL")
      END IF
      section_to_delete => section_vals_get_subs_vals(motion_section, "BAND%REPLICA")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "AVERAGES%RESTART_AVERAGES")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%COORD")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%VELOCITY")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%MASS")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "THERMOSTAT%NOSE%FORCE")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%MASS")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%VELOCITY")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%COORD")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%VELOCITY")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%MASS")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "BAROSTAT%THERMOSTAT%NOSE%FORCE")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%COORD")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%VELOCITY")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%MASS")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(md_section, "SHELL%THERMOSTAT%NOSE%FORCE")
      CALL section_vals_remove_values(section_to_delete)
      ! Constrained/Restrained section
      section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%FIX_ATOM_RESTART")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLVAR_RESTART")
      CALL section_vals_remove_values(section_to_delete)
      ! Free energies restarts
      section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_POS")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_SCALE")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_HEIGHT")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%SPAWNED_HILLS_INVDT")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS0")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_VVP")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_SS")
      CALL section_vals_remove_values(section_to_delete)
      section_to_delete => section_vals_get_subs_vals(motion_section, "FREE_ENERGY%METADYN%EXT_LAGRANGE_FS")
      CALL section_vals_remove_values(section_to_delete)
      CALL timestop(handle)
   END SUBROUTINE remove_restart_info

! **************************************************************************************************
!> \brief This subroutine controls the defaults for the restartable quantities..
!> \param r_section ...
!> \author teo - University of Zurich - 09.2007 [tlaino]
! **************************************************************************************************
   SUBROUTINE handle_defaults_restart(r_section)
      TYPE(section_vals_type), POINTER                   :: r_section

      CHARACTER(len=*), PARAMETER :: routineN = 'handle_defaults_restart', &
         routineP = moduleN//':'//routineN

      INTEGER                                            :: handle, ik, nval
      LOGICAL                                            :: restart_default
      TYPE(keyword_type), POINTER                        :: keyword
      TYPE(section_type), POINTER                        :: section

      CALL timeset(routineN, handle)
      NULLIFY (keyword, section)
      CALL section_vals_get(r_section, section=section)
      CALL section_vals_val_get(r_section, "RESTART_DEFAULT", l_val=restart_default)
      DO ik = -1, section%n_keywords
         keyword => section%keywords(ik)%keyword
         IF (ASSOCIATED(keyword)) THEN
            IF (keyword%type_of_var == logical_t .AND. keyword%names(1) (1:8) == "RESTART_") THEN
               IF (TRIM(keyword%names(1)) == "RESTART_DEFAULT") CYCLE
               CALL section_vals_val_get(r_section, keyword%names(1), n_rep_val=nval)
               IF (nval == 0) THEN
                  ! User didn't specify any value, use the value of the RESTART_DEFAULT keyword..
                  CALL section_vals_val_set(r_section, keyword%names(1), l_val=restart_default)
               END IF
            END IF
         END IF
      END DO
      CALL timestop(handle)

   END SUBROUTINE handle_defaults_restart

END MODULE input_cp2k_check
