!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!

MODULE qs_fb_atomic_halo_types

   USE atomic_kind_types,               ONLY: atomic_kind_type,&
                                              get_atomic_kind
   USE cell_types,                      ONLY: cell_type,&
                                              pbc
   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_type
   USE cp_output_handling,              ONLY: cp_p_file,&
                                              cp_print_key_finished_output,&
                                              cp_print_key_should_output,&
                                              cp_print_key_unit_nr
   USE input_section_types,             ONLY: section_vals_type
   USE kinds,                           ONLY: default_string_length,&
                                              dp
   USE memory_utilities,                ONLY: reallocate
   USE message_passing,                 ONLY: mp_para_env_type
   USE particle_types,                  ONLY: particle_type
   USE qs_kind_types,                   ONLY: get_qs_kind,&
                                              qs_kind_type
   USE string_utilities,                ONLY: compress
   USE util,                            ONLY: locate,&
                                              sort
#include "./base/base_uses.f90"

   IMPLICIT NONE

   PRIVATE

! public types
   PUBLIC :: fb_atomic_halo_obj, &
             fb_atomic_halo_list_obj

! public methods
!API
   PUBLIC :: fb_atomic_halo_release, &
             fb_atomic_halo_nullify, &
             fb_atomic_halo_has_data, &
             fb_atomic_halo_create, &
             fb_atomic_halo_init, &
             fb_atomic_halo_get, &
             fb_atomic_halo_set, &
             fb_atomic_halo_sort, &
             fb_atomic_halo_atom_global2halo, &
             fb_atomic_halo_nelectrons_estimate_Z, &
             fb_atomic_halo_cost, &
             fb_atomic_halo_build_halo_atoms, &
             fb_atomic_halo_list_release, &
             fb_atomic_halo_list_nullify, &
             fb_atomic_halo_list_has_data, &
             fb_atomic_halo_list_associate, &
             fb_atomic_halo_list_create, &
             fb_atomic_halo_list_get, &
             fb_atomic_halo_list_set, &
             fb_atomic_halo_list_write_info, &
             fb_build_pair_radii

   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fb_atomic_halo_types'

! **************************************************************************************************
!> \brief derived type containing the list of atoms in an atomic halo,
!>        used by filtered-basis diagonalisation method
!> \param owner_atom       : global atomic id of the atom this halo belongs to
!> \param owner_id_in_halo : index of the owner_atom in the halo_atoms array
!> \param natoms           : number of atoms in the halo
!> \param nelectrons       : estimate of total number of electrons in halo
!> \param halo_atoms       : the list of global id of atoms in the halo
!> \param sorted           : whether the halo_atoms list is sorted or not
!> \param cost             : computational cost for the atomic matrix associated
!>                           to this atomic halo
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   TYPE fb_atomic_halo_data
      INTEGER :: owner_atom = -1
      INTEGER :: owner_id_in_halo = -1
      INTEGER :: natoms = -1
      INTEGER :: nelectrons = -1
      INTEGER, DIMENSION(:), POINTER :: halo_atoms => NULL()
      LOGICAL :: sorted = .FALSE.
      REAL(KIND=dp) :: cost = -1.0_dp
   END TYPE fb_atomic_halo_data

! **************************************************************************************************
!> \brief defines a fb_atomic_halo object
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   TYPE fb_atomic_halo_obj
      TYPE(fb_atomic_halo_data), POINTER, PRIVATE :: obj => NULL()
   END TYPE fb_atomic_halo_obj

! **************************************************************************************************
!> \brief derived type describing an atomic halo list used by
!>        filtered-basis diagonalisation method
!> \param nhalos  : number of halos in the list
!> \param max_nhalos : maximum of the number of halos amongst all of the procs
!> \param halos   : halos(ihalo) gives the ihalo-th fb_atomic_halo object
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   TYPE fb_atomic_halo_list_data
      INTEGER :: nhalos = -1
      INTEGER :: max_nhalos = -1
      TYPE(fb_atomic_halo_obj), DIMENSION(:), POINTER :: halos => NULL()
   END TYPE fb_atomic_halo_list_data

! **************************************************************************************************
!> \brief defines a fb_atomic_halo_list object
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   TYPE fb_atomic_halo_list_obj
      TYPE(fb_atomic_halo_list_data), POINTER, PRIVATE :: obj => NULL()
   END TYPE fb_atomic_halo_list_obj

CONTAINS

! **************************************************************************************************
!> \brief Releases an fb_atomic_halo object
!> \param atomic_halo the fb_atomic_halo object, its content must
!>                     not be UNDEFINED, and the subroutine does nothing
!>                     if the content points to NULL
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_release(atomic_halo)
      TYPE(fb_atomic_halo_obj), INTENT(INOUT)            :: atomic_halo

      IF (ASSOCIATED(atomic_halo%obj)) THEN
         IF (ASSOCIATED(atomic_halo%obj%halo_atoms)) THEN
            ! note that if there are other pointers associated to the memory pointed
            ! by atomic_halo%obj%halo_atoms, their behaviour becomes undefined per
            ! FORTRAN standard (and thus becomes compiler dependent and unreliable)
            ! after the following DEALLOCATE
            DEALLOCATE (atomic_halo%obj%halo_atoms)
         END IF
         DEALLOCATE (atomic_halo%obj)
      ELSE
         NULLIFY (atomic_halo%obj)
      END IF
   END SUBROUTINE fb_atomic_halo_release

! **************************************************************************************************
!> \brief Nullifies a fb_atomic_halo object, note that it does not
!>        release the original object. This procedure is used to nullify
!>        the pointer contained in the object which is used to associate
!>        to the actual object content
!> \param atomic_halo the fb_atomic_halo object
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_nullify(atomic_halo)
      TYPE(fb_atomic_halo_obj), INTENT(INOUT)            :: atomic_halo

      NULLIFY (atomic_halo%obj)
   END SUBROUTINE fb_atomic_halo_nullify

! **************************************************************************************************
!> \brief Associates one fb_atomic_halo object to another
!> \param a the fb_atomic_halo object to be associated
!> \param b the fb_atomic_halo object that a is to be associated to
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_associate(a, b)
      TYPE(fb_atomic_halo_obj), INTENT(OUT)              :: a
      TYPE(fb_atomic_halo_obj), INTENT(IN)               :: b

      a%obj => b%obj
   END SUBROUTINE fb_atomic_halo_associate

! **************************************************************************************************
!> \brief Checks if a fb_atomic_halo object is associated with an actual
!>        data content or not
!> \param atomic_halo the fb_atomic_halo object
!> \return ...
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   FUNCTION fb_atomic_halo_has_data(atomic_halo) RESULT(res)
      TYPE(fb_atomic_halo_obj), INTENT(IN)               :: atomic_halo
      LOGICAL                                            :: res

      res = ASSOCIATED(atomic_halo%obj)
   END FUNCTION fb_atomic_halo_has_data

! **************************************************************************************************
!> \brief Creates and initialises an empty fb_atomic_halo object
!> \param atomic_halo the fb_atomic_halo object, its content must
!>                     be NULL and cannot be UNDEFINED
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_create(atomic_halo)
      TYPE(fb_atomic_halo_obj), INTENT(INOUT)            :: atomic_halo

      CPASSERT(.NOT. ASSOCIATED(atomic_halo%obj))
      ALLOCATE (atomic_halo%obj)
      atomic_halo%obj%owner_atom = 0
      atomic_halo%obj%owner_id_in_halo = 0
      atomic_halo%obj%natoms = 0
      atomic_halo%obj%nelectrons = 0
      atomic_halo%obj%sorted = .FALSE.
      atomic_halo%obj%cost = 0.0_dp
      NULLIFY (atomic_halo%obj%halo_atoms)
   END SUBROUTINE fb_atomic_halo_create

! **************************************************************************************************
!> \brief Initialises an fb_atomic_halo object, and makes it empty
!> \param atomic_halo the fb_atomic_halo object, its content must
!>                     not be NULL or UNDEFINED
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_init(atomic_halo)
      TYPE(fb_atomic_halo_obj), INTENT(INOUT)            :: atomic_halo

      CPASSERT(ASSOCIATED(atomic_halo%obj))
      ! if halo_atoms are associated, then deallocate and de-associate
      IF (ASSOCIATED(atomic_halo%obj%halo_atoms)) THEN
         DEALLOCATE (atomic_halo%obj%halo_atoms)
      END IF
      atomic_halo%obj%owner_atom = 0
      atomic_halo%obj%owner_id_in_halo = 0
      atomic_halo%obj%natoms = 0
      atomic_halo%obj%nelectrons = 0
      atomic_halo%obj%sorted = .FALSE.
      atomic_halo%obj%cost = 0.0_dp
   END SUBROUTINE fb_atomic_halo_init

! **************************************************************************************************
!> \brief Gets attributes from a fb_atomic_halo object, one should
!>        only access the data content in a fb_atomic_halo outside
!>        this module via this procedure.
!> \param atomic_halo the fb_atomic_halo object, its content must
!>                     not be NULL or UNDEFINED
!> \param owner_atom [OPTIONAL]: if present, outputs atmic_halo%obj%owner_atom
!> \param owner_id_in_halo ...
!> \param natoms [OPTIONAL]: if present, outputs atomic_halo%obj%natoms
!> \param nelectrons [OPTIONAL]: if present, outputs atomic_halo%obj%nelectrons
!> \param halo_atoms [OPTIONAL]: if present, outputs pointer
!>                               atomic_halo%obj%halo_atoms
!> \param sorted [OPTIONAL]: if present, outputs atomic_halo%obj%sorted
!> \param cost [OPTIONAL]: if present, outputs atomic_halo%obj%cost
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_get(atomic_halo, &
                                 owner_atom, &
                                 owner_id_in_halo, &
                                 natoms, &
                                 nelectrons, &
                                 halo_atoms, &
                                 sorted, &
                                 cost)
      TYPE(fb_atomic_halo_obj), INTENT(IN)               :: atomic_halo
      INTEGER, INTENT(OUT), OPTIONAL                     :: owner_atom, owner_id_in_halo, natoms, &
                                                            nelectrons
      INTEGER, DIMENSION(:), OPTIONAL, POINTER           :: halo_atoms
      LOGICAL, INTENT(OUT), OPTIONAL                     :: sorted
      REAL(KIND=dp), INTENT(OUT), OPTIONAL               :: cost

      CPASSERT(ASSOCIATED(atomic_halo%obj))
      IF (PRESENT(owner_atom)) owner_atom = atomic_halo%obj%owner_atom
      IF (PRESENT(owner_id_in_halo)) owner_id_in_halo = atomic_halo%obj%owner_id_in_halo
      IF (PRESENT(natoms)) natoms = atomic_halo%obj%natoms
      IF (PRESENT(nelectrons)) nelectrons = atomic_halo%obj%nelectrons
      IF (PRESENT(halo_atoms)) halo_atoms => atomic_halo%obj%halo_atoms
      IF (PRESENT(sorted)) sorted = atomic_halo%obj%sorted
      IF (PRESENT(cost)) cost = atomic_halo%obj%cost
   END SUBROUTINE fb_atomic_halo_get

! **************************************************************************************************
!> \brief Sets attributes in a fb_atomic_halo object, one should
!>        only set the data content in a fb_atomic_halo from outside
!>        this module via this procedure.
!> \param atomic_halo the fb_atomic_halo object, its content must
!>                     not be NULL or UNDEFINED
!> \param owner_atom [OPTIONAL]: if present, sets
!>                               atmic_halo%obj%owner_atom = owner_atom
!> \param owner_id_in_halo ...
!> \param natoms [OPTIONAL]: if present, sets atomic_halo%obj%natoms = natoms
!> \param nelectrons [OPTIONAL]: if present, sets atomic_halo%obj%nelectrons = nelectrons
!> \param halo_atoms [OPTIONAL]: if present, reallocates atomic_halo%obj%halo_atoms
!>                               to the size of halo_atoms, and copies
!>                               contents of halo_atoms to atomic_halo%obj%halo_atoms
!> \param sorted [OPTIONAL]: if present, sets atomic_halo%obj%sorted = sorted
!> \param cost [OPTIONAL]: if present, sets atomic_halo%obj%cost = cost
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_set(atomic_halo, &
                                 owner_atom, &
                                 owner_id_in_halo, &
                                 natoms, &
                                 nelectrons, &
                                 halo_atoms, &
                                 sorted, &
                                 cost)
      TYPE(fb_atomic_halo_obj), INTENT(INOUT)            :: atomic_halo
      INTEGER, INTENT(IN), OPTIONAL                      :: owner_atom, owner_id_in_halo, natoms, &
                                                            nelectrons
      INTEGER, DIMENSION(:), OPTIONAL, POINTER           :: halo_atoms
      LOGICAL, INTENT(IN), OPTIONAL                      :: sorted
      REAL(KIND=dp), INTENT(IN), OPTIONAL                :: cost

      CPASSERT(ASSOCIATED(atomic_halo%obj))
      IF (PRESENT(owner_atom)) atomic_halo%obj%owner_atom = owner_atom
      IF (PRESENT(owner_id_in_halo)) atomic_halo%obj%owner_id_in_halo = owner_id_in_halo
      IF (PRESENT(natoms)) atomic_halo%obj%natoms = natoms
      IF (PRESENT(nelectrons)) atomic_halo%obj%nelectrons = nelectrons
      IF (PRESENT(halo_atoms)) THEN
         IF (ASSOCIATED(atomic_halo%obj%halo_atoms)) THEN
            DEALLOCATE (atomic_halo%obj%halo_atoms)
         END IF
         atomic_halo%obj%halo_atoms => halo_atoms
      END IF
      IF (PRESENT(nelectrons)) atomic_halo%obj%nelectrons = nelectrons
      IF (PRESENT(sorted)) atomic_halo%obj%sorted = sorted
      IF (PRESENT(cost)) atomic_halo%obj%cost = cost
   END SUBROUTINE fb_atomic_halo_set

! **************************************************************************************************
!> \brief Sort the list of atomic indices in the halo in ascending order.
!>        The atomic_halo must not be empty
!> \param atomic_halo  the atomic_halo object
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_sort(atomic_halo)
      TYPE(fb_atomic_halo_obj), INTENT(INOUT)            :: atomic_halo

      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: tmp_index

      CPASSERT(SIZE(atomic_halo%obj%halo_atoms) > 0)
      ALLOCATE (tmp_index(atomic_halo%obj%natoms))
      CALL sort(atomic_halo%obj%halo_atoms, atomic_halo%obj%natoms, tmp_index)
      DEALLOCATE (tmp_index)
      atomic_halo%obj%sorted = .TRUE.
   END SUBROUTINE fb_atomic_halo_sort

! **************************************************************************************************
!> \brief Given a global atomic index, convert it to its index in a
!>        given atomic halo, if found.
!>        The atomic_halo object must already have been sorted
!> \param atomic_halo  the atomic_halo object
!> \param iatom_global  the global atomic index
!> \param iatom_halo  the atomic index inside the halo
!> \param found  returns true if given atom is in the halo, otherwise
!>                false
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_atom_global2halo(atomic_halo, &
                                              iatom_global, &
                                              iatom_halo, &
                                              found)
      TYPE(fb_atomic_halo_obj), INTENT(IN)               :: atomic_halo
      INTEGER, INTENT(IN)                                :: iatom_global
      INTEGER, INTENT(OUT)                               :: iatom_halo
      LOGICAL, INTENT(OUT)                               :: found

      CHARACTER(len=*), PARAMETER :: routineN = 'fb_atomic_halo_atom_global2halo'

      INTEGER                                            :: handle

      CALL timeset(routineN, handle)

      CPASSERT(atomic_halo%obj%sorted)
      iatom_halo = locate(atomic_halo%obj%halo_atoms, iatom_global)
      IF (iatom_halo == 0) THEN
         found = .FALSE.
      ELSE
         found = .TRUE.
      END IF

      CALL timestop(handle)

   END SUBROUTINE fb_atomic_halo_atom_global2halo

! **************************************************************************************************
!> \brief Estimates the total number of electrons in a halo using atomic
!>        numbers
!> \param atomic_halo the atomic_halo object
!> \param particle_set an array of cp2k particle set objects (this
!>                       gives atomic information)
!> \return estimate of electron number
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   FUNCTION fb_atomic_halo_nelectrons_estimate_Z(atomic_halo, particle_set) RESULT(nelectrons)
      TYPE(fb_atomic_halo_obj), INTENT(IN)               :: atomic_halo
      TYPE(particle_type), DIMENSION(:), INTENT(IN)      :: particle_set
      INTEGER                                            :: nelectrons

      INTEGER                                            :: iatom_global, iatom_halo, z
      TYPE(atomic_kind_type), POINTER                    :: atomic_kind

      nelectrons = 0
      IF (ASSOCIATED(atomic_halo%obj)) THEN
         DO iatom_halo = 1, atomic_halo%obj%natoms
            iatom_global = atomic_halo%obj%halo_atoms(iatom_halo)
            atomic_kind => particle_set(iatom_global)%atomic_kind
            CALL get_atomic_kind(atomic_kind=atomic_kind, &
                                 z=z)
            nelectrons = nelectrons + z
         END DO
      END IF
   END FUNCTION fb_atomic_halo_nelectrons_estimate_Z

! **************************************************************************************************
!> \brief Estimates the computational cost with respect to the filter matrix
!>        calculation associated to an atomic halo. Given the bottle neck
!>        of the filter matrix generation will be the diagoanlisation of the
!>        atomic matrices (each consists of atoms in an atomic halo), the cost
!>        can be estimated by counting the total number of contracted gaussians
!>        in the halo
!> \param atomic_halo  : the atomic_halo object in question
!> \param particle_set : an array of cp2k particle set objects, this
!>                       provides atomic information
!> \param qs_kind_set  : cp2k qs_kind objects, provides information on the
!>                       number of contracted gaussian functions each kind
!>                       has
!> \return : computation cost w.r.t. the filter matrix
!>                       calculation for this atomic halo
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   FUNCTION fb_atomic_halo_cost(atomic_halo, &
                                particle_set, &
                                qs_kind_set) &
      RESULT(cost)
      TYPE(fb_atomic_halo_obj), INTENT(IN)               :: atomic_halo
      TYPE(particle_type), DIMENSION(:), INTENT(IN)      :: particle_set
      TYPE(qs_kind_type), DIMENSION(:), INTENT(IN)       :: qs_kind_set
      REAL(KIND=dp)                                      :: cost

      INTEGER                                            :: iatom, ii, ikind, ncgf

      cost = 0.0_dp
      DO ii = 1, atomic_halo%obj%natoms
         iatom = atomic_halo%obj%halo_atoms(ii)
         CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
                              kind_number=ikind)
         CALL get_qs_kind(qs_kind=qs_kind_set(ikind), &
                          ncgf=ncgf)
         cost = cost + REAL(ncgf, dp)
      END DO
      ! diagonalisation is N**3 process, so cost must reflect that
      cost = cost**3
   END FUNCTION fb_atomic_halo_cost

! **************************************************************************************************
!> \brief Builds halo atoms for a given (owner) atom
!> \param owner_atom   : the atom the halo is going to be built for
!> \param particle_set : an array of cp2k particle set objects, this
!>                       provides atomic information
!> \param cell         : cp2k cell object, used for resolving periodic
!>                       boundary conditions
!> \param pair_radii   : 2D array storing interaction radii between two kinds
!> \param halo_atoms   : must be NULL pointer on input, and outputs an
!>                       array of halo atoms corresponding to the owner atom
!> \param nhalo_atoms  : outputs number of halo atoms
!> \param owner_id_in_halo : the index of the owner atom in the halo_atoms list
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_build_halo_atoms(owner_atom, &
                                              particle_set, &
                                              cell, &
                                              pair_radii, &
                                              halo_atoms, &
                                              nhalo_atoms, &
                                              owner_id_in_halo)
      INTEGER, INTENT(IN)                                :: owner_atom
      TYPE(particle_type), DIMENSION(:), INTENT(IN)      :: particle_set
      TYPE(cell_type), POINTER                           :: cell
      REAL(KIND=dp), DIMENSION(:, :), INTENT(IN)         :: pair_radii
      INTEGER, DIMENSION(:), POINTER                     :: halo_atoms
      INTEGER, INTENT(OUT)                               :: nhalo_atoms, owner_id_in_halo

      INTEGER                                            :: iatom, ikind, jatom, jkind, natoms_global
      LOGICAL                                            :: check_ok
      REAL(KIND=dp)                                      :: rij
      REAL(KIND=dp), DIMENSION(3)                        :: ri, rij_pbc, rj
      TYPE(atomic_kind_type), POINTER                    :: atomic_kind

      check_ok = .NOT. ASSOCIATED(halo_atoms)
      CPASSERT(check_ok)

      NULLIFY (atomic_kind)

      iatom = owner_atom
      atomic_kind => particle_set(iatom)%atomic_kind
      CALL get_atomic_kind(atomic_kind=atomic_kind, &
                           kind_number=ikind)
      natoms_global = SIZE(particle_set)
      ALLOCATE (halo_atoms(natoms_global))
      owner_id_in_halo = 0
      nhalo_atoms = 0
      DO jatom = 1, natoms_global
         atomic_kind => particle_set(jatom)%atomic_kind
         CALL get_atomic_kind(atomic_kind=atomic_kind, &
                              kind_number=jkind)
         ! calculate the minimum distance between iatom and
         ! jatom, taking account of the periodic boundary
         ! conditions
         ri(1:3) = particle_set(iatom)%r(1:3)
         rj(1:3) = particle_set(jatom)%r(1:3)
         rij_pbc = pbc(ri, rj, cell)
         rij = rij_pbc(1)*rij_pbc(1) + &
               rij_pbc(2)*rij_pbc(2) + &
               rij_pbc(3)*rij_pbc(3)
         rij = SQRT(rij)
         IF (rij .LE. pair_radii(ikind, jkind)) THEN
            ! jatom is in iatom's halo
            nhalo_atoms = nhalo_atoms + 1
            halo_atoms(nhalo_atoms) = jatom
            IF (jatom == iatom) owner_id_in_halo = nhalo_atoms
         END IF
      END DO
      CALL reallocate(halo_atoms, 1, nhalo_atoms)
   END SUBROUTINE fb_atomic_halo_build_halo_atoms

! **************************************************************************************************
!> \brief Releases an fb_atomic_halo_list object
!> \param atomic_halos the fb_atomic_halo object, its content must
!>                      not be UNDEFINED, and does nothing if it is NULL
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_list_release(atomic_halos)
      TYPE(fb_atomic_halo_list_obj), INTENT(INOUT)       :: atomic_halos

      INTEGER                                            :: ii

      IF (ASSOCIATED(atomic_halos%obj)) THEN
         IF (ASSOCIATED(atomic_halos%obj%halos)) THEN
            DO ii = 1, SIZE(atomic_halos%obj%halos)
               CALL fb_atomic_halo_release(atomic_halos%obj%halos(ii))
            END DO
            DEALLOCATE (atomic_halos%obj%halos)
         END IF
         DEALLOCATE (atomic_halos%obj)
      ELSE
         NULLIFY (atomic_halos%obj)
      END IF
   END SUBROUTINE fb_atomic_halo_list_release

! **************************************************************************************************
!> \brief Nullifies a fb_atomic_halo_list object, note that it does
!>        not release the original object. This procedure is used to
!>        nullify the pointer contained in the object which is used to
!>        associate to the actual object content
!> \param atomic_halos the fb_atomic_halo_list object
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_list_nullify(atomic_halos)
      TYPE(fb_atomic_halo_list_obj), INTENT(INOUT)       :: atomic_halos

      NULLIFY (atomic_halos%obj)
   END SUBROUTINE fb_atomic_halo_list_nullify

! **************************************************************************************************
!> \brief Checks if a fb_atomic_halo_list object is associated with
!>        an actual data content or not
!> \param atomic_halos the fb_atomic_halo_list object
!> \return ...
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   FUNCTION fb_atomic_halo_list_has_data(atomic_halos) RESULT(res)
      TYPE(fb_atomic_halo_list_obj), INTENT(IN)          :: atomic_halos
      LOGICAL                                            :: res

      res = ASSOCIATED(atomic_halos%obj)
   END FUNCTION fb_atomic_halo_list_has_data

! **************************************************************************************************
!> \brief Associates one fb_atomic_halo_list object to another
!> \param a the fb_atomic_halo_list object to be associated
!> \param b the fb_atomic_halo_list object that a is to be associated to
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_list_associate(a, b)
      TYPE(fb_atomic_halo_list_obj), INTENT(OUT)         :: a
      TYPE(fb_atomic_halo_list_obj), INTENT(IN)          :: b

      a%obj => b%obj
   END SUBROUTINE fb_atomic_halo_list_associate

! **************************************************************************************************
!> \brief Creates and initialises an empty fb_atomic_halo_list object
!> \param atomic_halos the fb_atomic_halo object, its content must
!>                      not be NULL or UNDEFINED
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_list_create(atomic_halos)
      TYPE(fb_atomic_halo_list_obj), INTENT(INOUT)       :: atomic_halos

      CPASSERT(.NOT. ASSOCIATED(atomic_halos%obj))
      ALLOCATE (atomic_halos%obj)
      atomic_halos%obj%nhalos = 0
      atomic_halos%obj%max_nhalos = 0
      NULLIFY (atomic_halos%obj%halos)
   END SUBROUTINE fb_atomic_halo_list_create

! **************************************************************************************************
!> \brief Initialises an fb_atomic_halo_list object and make it empty
!> \param atomic_halos the fb_atomic_halo object, its content must
!>                      not be NULL or UNDEFINED
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_list_init(atomic_halos)
      TYPE(fb_atomic_halo_list_obj), INTENT(INOUT)       :: atomic_halos

      INTEGER                                            :: ii

      CPASSERT(ASSOCIATED(atomic_halos%obj))
      ! if the arrays are associated, then deallocate and de-associate
      IF (ASSOCIATED(atomic_halos%obj%halos)) THEN
         DO ii = 1, SIZE(atomic_halos%obj%halos)
            CALL fb_atomic_halo_release(atomic_halos%obj%halos(ii))
         END DO
         DEALLOCATE (atomic_halos%obj%halos)
      END IF
      atomic_halos%obj%nhalos = 0
      atomic_halos%obj%max_nhalos = 0
   END SUBROUTINE fb_atomic_halo_list_init

! **************************************************************************************************
!> \brief Gets attributes from an fb_atomic_halo_list object, one should
!>        only access the data content in a fb_atomic_halo_list outside
!>        this module via this procedure.
!> \param atomic_halos the fb_atomic_halo object, its content must
!>                      not be NULL or UNDEFINED
!> \param nhalos [OPTIONAL]: if present, gives nhalos = atomic_halos%obj%nhalos
!> \param max_nhalos [OPTIONAL]: if present, gives max_nhalos = atomic_halos%obj%max_nhalos
!> \param halos [OPTIONAL]: if present, gives halos => atomic_halos%obj%halos
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_list_get(atomic_halos, nhalos, max_nhalos, halos)
      TYPE(fb_atomic_halo_list_obj), INTENT(IN)          :: atomic_halos
      INTEGER, INTENT(OUT), OPTIONAL                     :: nhalos, max_nhalos
      TYPE(fb_atomic_halo_obj), DIMENSION(:), OPTIONAL, &
         POINTER                                         :: halos

      CPASSERT(ASSOCIATED(atomic_halos%obj))
      IF (PRESENT(nhalos)) nhalos = atomic_halos%obj%nhalos
      IF (PRESENT(max_nhalos)) max_nhalos = atomic_halos%obj%max_nhalos
      IF (PRESENT(halos)) halos => atomic_halos%obj%halos
   END SUBROUTINE fb_atomic_halo_list_get

! **************************************************************************************************
!> \brief Sets attributes from an fb_atomic_halo_list object, one should
!>        only set the data content in a fb_atomic_halo_list outside
!>        this module via this procedure.
!> \param atomic_halos the fb_atomic_halo object, its content must
!>                      not be NULL or UNDEFINED
!> \param nhalos [OPTIONAL]: if present, sets atomic_halos%obj%nhalos = nhalos
!> \param max_nhalos [OPTIONAL]: if present, sets atomic_halos%obj%max_nhalos = max_nhalos
!> \param halos [OPTIONAL]: if present, reallocates atomic_halos%obj%halos
!>                          to the size of halos
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_list_set(atomic_halos, nhalos, max_nhalos, halos)
      TYPE(fb_atomic_halo_list_obj), INTENT(INOUT)       :: atomic_halos
      INTEGER, INTENT(IN), OPTIONAL                      :: nhalos, max_nhalos
      TYPE(fb_atomic_halo_obj), DIMENSION(:), OPTIONAL, &
         POINTER                                         :: halos

      INTEGER                                            :: ihalo

      CPASSERT(ASSOCIATED(atomic_halos%obj))
      IF (PRESENT(nhalos)) atomic_halos%obj%nhalos = nhalos
      IF (PRESENT(max_nhalos)) atomic_halos%obj%max_nhalos = max_nhalos
      IF (PRESENT(halos)) THEN
         IF (ASSOCIATED(atomic_halos%obj%halos)) THEN
            DO ihalo = 1, SIZE(atomic_halos%obj%halos)
               CALL fb_atomic_halo_release(atomic_halos%obj%halos(ihalo))
            END DO
            DEALLOCATE (atomic_halos%obj%halos)
         END IF
         atomic_halos%obj%halos => halos
      END IF
   END SUBROUTINE fb_atomic_halo_list_set

! **************************************************************************************************
!> \brief Writes out the atomic halo list from an fb_atomic_halo_list
!>        object using information
!> \param atomic_halos the fb_atomic_halo object
!> \param para_env pointer to a para_env_type object containing MPI info
!> \param fb_section pointer to the input section to filtered basis method
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_list_write(atomic_halos, para_env, fb_section)
      TYPE(fb_atomic_halo_list_obj), INTENT(IN)          :: atomic_halos
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(section_vals_type), POINTER                   :: fb_section

      CHARACTER(LEN=default_string_length)               :: string
      INTEGER                                            :: ihalo, jatom, mype, nhalo_atoms, nhalos, &
                                                            owner_atom, print_unit
      INTEGER, DIMENSION(:), POINTER                     :: halo_atoms
      LOGICAL                                            :: new_file
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(fb_atomic_halo_obj), DIMENSION(:), POINTER    :: halos

      NULLIFY (logger)
      logger => cp_get_default_logger()

      IF (BTEST(cp_print_key_should_output(logger%iter_info, fb_section, &
                                           "PRINT%ATOMIC_HALOS"), &
                cp_p_file)) THEN
         print_unit = cp_print_key_unit_nr(logger=logger, &
                                           basis_section=fb_section, &
                                           print_key_path="PRINT%ATOMIC_HALOS", &
                                           extension=".out", &
                                           local=.TRUE., &
                                           log_filename=.FALSE., &
                                           file_position="REWIND", &
                                           file_action="WRITE", &
                                           is_new_file=new_file)
         mype = para_env%mepos
         ! print headline
         string = ""
         WRITE (UNIT=string, FMT="(A,I5,A)") &
            "ATOMIC HALOS IN (PROCESS ", mype, ")"
         CALL compress(string)
         IF (print_unit > 0) THEN
            WRITE (UNIT=print_unit, FMT="(/,/,T2,A)") TRIM(string)
            WRITE (UNIT=print_unit, FMT="(/,T2,A)") &
               "atom : list of atoms in the atomic halo"
         END IF
         ! print content
         CALL fb_atomic_halo_list_get(atomic_halos=atomic_halos, &
                                      nhalos=nhalos, &
                                      halos=halos)
         DO ihalo = 1, nhalos
            CALL fb_atomic_halo_get(halos(ihalo), &
                                    owner_atom=owner_atom, &
                                    natoms=nhalo_atoms, &
                                    halo_atoms=halo_atoms)
            WRITE (UNIT=print_unit, FMT="(2X,I6,A)", ADVANCE="no") &
               owner_atom, " : "
            DO jatom = 1, nhalo_atoms
               WRITE (UNIT=print_unit, FMT="(I6)", ADVANCE="no") &
                  halo_atoms(jatom)
            END DO
            WRITE (UNIT=print_unit) ""
         END DO
         ! finish
         CALL cp_print_key_finished_output(print_unit, logger, fb_section, &
                                           "PRINT%ATOMIC_HALOS")
      END IF
   END SUBROUTINE fb_atomic_halo_list_write

! **************************************************************************************************
!> \brief Writes out the atomic halo list summary, no detailed neighbour lists,
!>        just average, min and max number of halo atoms in the halo list
!> \param atomic_halos : the fb_atomic_halo object
!> \param para_env     : pointer to a para_env_type object containing MPI info
!> \param scf_section  : pointer to the scf input section
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   SUBROUTINE fb_atomic_halo_list_write_info(atomic_halos, para_env, scf_section)
      TYPE(fb_atomic_halo_list_obj), INTENT(IN)          :: atomic_halos
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(section_vals_type), POINTER                   :: scf_section

      INTEGER                                            :: ihalo, max_natoms, min_natoms, &
                                                            nhalo_atoms, nhalos, &
                                                            total_n_halo_atoms, total_n_halos, &
                                                            unit_nr
      REAL(KIND=dp)                                      :: ave_natoms
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(fb_atomic_halo_obj), DIMENSION(:), POINTER    :: halos

      NULLIFY (logger, halos)
      logger => cp_get_default_logger()
      unit_nr = cp_print_key_unit_nr(logger, scf_section, &
                                     "PRINT%FILTER_MATRIX", &
                                     extension="")

      ! obtain data
      CALL fb_atomic_halo_list_get(atomic_halos=atomic_halos, &
                                   halos=halos, &
                                   nhalos=nhalos)
      max_natoms = 0
      min_natoms = HUGE(0)
      total_n_halo_atoms = 0
      total_n_halos = nhalos
      DO ihalo = 1, nhalos
         CALL fb_atomic_halo_get(atomic_halo=halos(ihalo), &
                                 natoms=nhalo_atoms)
         total_n_halo_atoms = total_n_halo_atoms + nhalo_atoms
         max_natoms = MAX(max_natoms, nhalo_atoms)
         min_natoms = MIN(min_natoms, nhalo_atoms)
      END DO
      CALL para_env%max(max_natoms)
      CALL para_env%min(min_natoms)
      CALL para_env%sum(total_n_halos)
      CALL para_env%sum(total_n_halo_atoms)
      ave_natoms = REAL(total_n_halo_atoms, dp)/REAL(total_n_halos, dp)
      ! write info
      IF (unit_nr > 0) THEN
         WRITE (UNIT=unit_nr, FMT="(/,A)") &
            " FILTER_MAT_DIAG| Atomic matrix neighbor lists information:"
         WRITE (UNIT=unit_nr, FMT="(A,I10)") &
            " FILTER_MAT_DIAG|   Number of atomic matrices: ", &
            total_n_halos
         WRITE (UNIT=unit_nr, &
                FMT="(A,T45,A,T57,A,T69,A,T81,A)") &
            " FILTER_MAT_DIAG| ", "Average", "Max", "Min"
         WRITE (UNIT=unit_nr, &
                FMT="(A,T45,F10.1,T57,I10,T69,I10,T81,I10)") &
            " FILTER_MAT_DIAG|   N neighbors per atom:", &
            ave_natoms, max_natoms, min_natoms
      END IF
      ! finish
      CALL cp_print_key_finished_output(unit_nr, logger, scf_section, &
                                        "PRINT%FILTER_MATRIX")
   END SUBROUTINE fb_atomic_halo_list_write_info

! **************************************************************************************************
!> \brief Builds the required pair_radii array required for building the
!>        halo atoms from a given set of cut off radii
!> \param rcut   : rcut(ikind) is the cutoff radii for determining the halo
!>                 corresponding to atomic kind ikind
!> \param nkinds : total number of atomic kinds in rcut
!> \param pair_radii : output array pair_radii(ikind,jkind) gives the
!>                     corresponding interaction range between a pair of atoms
!>                     of kinds ikind and jkind
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
   PURE SUBROUTINE fb_build_pair_radii(rcut, nkinds, pair_radii)
      REAL(KIND=dp), DIMENSION(:), INTENT(IN)            :: rcut
      INTEGER, INTENT(IN)                                :: nkinds
      REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT)        :: pair_radii

      INTEGER                                            :: ii, jj

      pair_radii = 0.0_dp
      DO ii = 1, nkinds
         DO jj = 1, nkinds
            pair_radii(ii, jj) = rcut(ii) + rcut(jj)
         END DO
      END DO
   END SUBROUTINE fb_build_pair_radii

END MODULE qs_fb_atomic_halo_types
