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qs_fb_distribution_methods.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
MODULE qs_fb_distribution_methods
USE cell_types, ONLY: cell_type
USE cp_dbcsr_api, ONLY: dbcsr_distribution_get,&
dbcsr_distribution_type,&
dbcsr_get_info,&
dbcsr_nblkcols_total,&
dbcsr_p_type,&
dbcsr_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE input_section_types, ONLY: section_vals_type
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE particle_types, ONLY: particle_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_fb_atomic_halo_types, ONLY: &
fb_atomic_halo_build_halo_atoms, fb_atomic_halo_cost, fb_atomic_halo_create, &
fb_atomic_halo_init, fb_atomic_halo_nullify, fb_atomic_halo_obj, fb_atomic_halo_release, &
fb_atomic_halo_set, fb_build_pair_radii
USE qs_fb_env_types, ONLY: fb_env_get,&
fb_env_obj,&
fb_env_set
USE qs_kind_types, ONLY: qs_kind_type
USE util, ONLY: sort
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: fb_distribution_build
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fb_distribution_methods'
! **************************************************************************************************
!> \brief derived type containing cost data used for process distribution
!> \param id : global atomic index
!> \param cost : computational cost for the atomic matrix associated
!> to this atom
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
TYPE fb_distribution_element
INTEGER :: id = -1
REAL(KIND=dp) :: cost = -1.0_dp
END TYPE fb_distribution_element
! **************************************************************************************************
!> \brief derived type containing the list of atoms currently allocated to a
!> processor
!> \param list : list of atoms and their associated costs
!> \param cost : total cost of the list
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
TYPE fb_distribution_list
TYPE(fb_distribution_element), DIMENSION(:), POINTER :: list => NULL()
INTEGER :: nelements = -1
REAL(KIND=dp) :: cost = -1.0_dp
END TYPE fb_distribution_list
! **************************************************************************************************
!> \brief In filter matrix algorithm, each atomic matrix contributes to a
!> column in the filter matrix, which is stored in DBCSR format.
!> When distributing the atoms (and hence the atomic matrics) to the
!> processors, we want the processors to have atoms that would be
!> correspond to the block columns in the DBCSR format local to them.
!> This derived type stores this information. For each atom, it
!> corresponds to a DBCSR block column, and the list of processors
!> in the 2D processor grid responsible for this column will be the
!> preferred processors for this atom.
!> \param list : list of preferred processors for an atom
!> note that here the processors are indexed from
!> 1, i.e. = MPI_RANK+1
!> \param nprocs : number of processors in the list
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
TYPE fb_preferred_procs_list
INTEGER, DIMENSION(:), POINTER :: list => NULL()
INTEGER :: nprocs = -1
END TYPE fb_preferred_procs_list
! Parameters related to automatic resizing of the hash_table:
! Resize by EXPAND_FACTOR if total no. slots / no. of filled slots < ENLARGE_RATIO
INTEGER, PARAMETER, PRIVATE :: ENLARGE_RATIO = 1
INTEGER, PARAMETER, PRIVATE :: REDUCE_RATIO = 3
INTEGER, PARAMETER, PRIVATE :: EXPAND_FACTOR = 2
INTEGER, PARAMETER, PRIVATE :: SHRINK_FACTOR = 2
INTERFACE fb_distribution_remove
MODULE PROCEDURE fb_distribution_remove_ind, &
fb_distribution_remove_el
END INTERFACE fb_distribution_remove
INTERFACE fb_distribution_move
MODULE PROCEDURE fb_distribution_move_ind, &
fb_distribution_move_el
END INTERFACE fb_distribution_move
CONTAINS
! **************************************************************************************************
!> \brief Build local atoms associated to filter matrix algorithm for each
!> MPI process, trying to balance the load for calculating the
!> filter matrix
!> \param fb_env : the filter matrix environment
!> \param qs_env : quickstep environment
!> \param scf_section : SCF input section
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_build(fb_env, qs_env, scf_section)
TYPE(fb_env_obj), INTENT(INOUT) :: fb_env
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(section_vals_type), POINTER :: scf_section
CHARACTER(len=*), PARAMETER :: routineN = 'fb_distribution_build'
INTEGER :: handle, i_common_set, iatom, ii, ipe, lb, lowest_cost_ind, my_pe, n_common_sets, &
natoms, nhalo_atoms, nkinds, nprocs, owner_id_in_halo, pref_pe, ub
INTEGER, ALLOCATABLE, DIMENSION(:) :: common_set_ids, local_atoms_all, &
local_atoms_sizes, local_atoms_starts, &
pe, pos_in_preferred_list
INTEGER, DIMENSION(:), POINTER :: halo_atoms, local_atoms
LOGICAL :: acceptable_move, move_happened
REAL(KIND=dp) :: average_cost
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cost_per_atom, cost_per_proc
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radii
REAL(KIND=dp), DIMENSION(:), POINTER :: rcut
TYPE(cell_type), POINTER :: cell
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_ks
TYPE(fb_atomic_halo_obj) :: atomic_halo
TYPE(fb_distribution_element) :: element
TYPE(fb_distribution_list), ALLOCATABLE, &
DIMENSION(:) :: dist
TYPE(fb_preferred_procs_list), ALLOCATABLE, &
DIMENSION(:) :: preferred_procs_set
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
CALL timeset(routineN, handle)
NULLIFY (mat_ks, rcut, cell, para_env, particle_set, qs_kind_set, &
halo_atoms, local_atoms)
CALL fb_atomic_halo_nullify(atomic_halo)
! obtain relevant data from fb_env, qs_env
CALL fb_env_get(fb_env=fb_env, &
rcut=rcut)
CALL get_qs_env(qs_env=qs_env, &
natom=natoms, &
particle_set=particle_set, &
qs_kind_set=qs_kind_set, &
nkind=nkinds, &
cell=cell, &
para_env=para_env, &
matrix_ks=mat_ks)
nprocs = para_env%num_pe
my_pe = para_env%mepos + 1 ! counting from 1
! for each global atom, build atomic halo and get the associated cost
ALLOCATE (pair_radii(nkinds, nkinds))
CALL fb_build_pair_radii(rcut, nkinds, pair_radii)
CALL fb_atomic_halo_create(atomic_halo)
ALLOCATE (cost_per_atom(natoms))
DO iatom = 1, natoms
CALL fb_atomic_halo_init(atomic_halo)
CALL fb_atomic_halo_build_halo_atoms(iatom, &
particle_set, &
cell, &
pair_radii, &
halo_atoms, &
nhalo_atoms, &
owner_id_in_halo)
CALL fb_atomic_halo_set(atomic_halo=atomic_halo, &
owner_atom=iatom, &
natoms=nhalo_atoms, &
halo_atoms=halo_atoms)
NULLIFY (halo_atoms)
cost_per_atom(iatom) = fb_atomic_halo_cost(atomic_halo, particle_set, qs_kind_set)
END DO
DEALLOCATE (pair_radii)
CALL fb_atomic_halo_release(atomic_halo)
! build the preferred_procs_set according to DBCSR mat H
ALLOCATE (preferred_procs_set(natoms))
ALLOCATE (common_set_ids(natoms))
CALL fb_build_preferred_procs(mat_ks(1)%matrix, &
natoms, &
preferred_procs_set, &
common_set_ids, &
n_common_sets)
! for each atomic halo, construct distribution_element, and assign
! the element to a processors using preferred_procs_set in a
! round-robin manner
ALLOCATE (dist(nprocs))
DO ipe = 1, nprocs
CALL fb_distribution_init(dist=dist(ipe))
END DO
ALLOCATE (pos_in_preferred_list(n_common_sets))
pos_in_preferred_list(:) = 0
DO iatom = 1, natoms
element%id = iatom
element%cost = cost_per_atom(iatom)
i_common_set = common_set_ids(iatom)
pos_in_preferred_list(i_common_set) = &
MOD(pos_in_preferred_list(i_common_set), &
preferred_procs_set(iatom)%nprocs) + 1
ipe = preferred_procs_set(iatom)%list(pos_in_preferred_list(i_common_set))
CALL fb_distribution_add(dist(ipe), element)
END DO
DEALLOCATE (pos_in_preferred_list)
DEALLOCATE (common_set_ids)
DEALLOCATE (cost_per_atom)
! sort processors according to the overall cost of their assigned
! corresponding distribution
ALLOCATE (cost_per_proc(nprocs))
DO ipe = 1, nprocs
cost_per_proc(ipe) = dist(ipe)%cost
END DO
ALLOCATE (pe(nprocs))
CALL sort(cost_per_proc, nprocs, pe)
! now that cost_per_proc is sorted, ipe's no longer give mpi
! ranks, the correct one to use should be pe(ipe)
! work out the ideal average cost per proc if work load is evenly
! distributed
average_cost = SUM(cost_per_proc)/REAL(nprocs, dp)
DEALLOCATE (cost_per_proc)
! loop over the processors, starting with the highest cost, move
! atoms one by one:
! 1. FIRST to the next processor in the preferred list that has
! cost below average. IF no such proc is found, THEN
! 2. to the next procesor in the overall list that has cost
! below average.
! repeat until the cost on this processor is less than or equal
! to the average cost
lowest_cost_ind = 1
DO ipe = nprocs, 1, -1
redistribute: DO WHILE (dist(pe(ipe))%cost .GT. average_cost)
iatom = dist(pe(ipe))%list(lowest_cost_ind)%id
move_happened = .FALSE.
! first try to move to a preferred process
preferred: DO ii = 1, preferred_procs_set(iatom)%nprocs
pref_pe = preferred_procs_set(iatom)%list(ii)
acceptable_move = &
fb_distribution_acceptable_move(dist(pe(ipe)), &
dist(pe(ipe))%list(lowest_cost_ind), &
dist(pref_pe), &
average_cost)
IF ((pref_pe .NE. pe(ipe)) .AND. acceptable_move) THEN
CALL fb_distribution_move(dist(pe(ipe)), &
lowest_cost_ind, &
dist(pref_pe))
move_happened = .TRUE.
EXIT preferred
END IF
END DO preferred
! if no preferred process is available, move to a proc in
! the sorted list that has cost less than average. remember
! that some of the proc may have already taken redistributed
! atoms, and thus may become unavailable (full)
IF (.NOT. move_happened) THEN
! searching from the proc with the least initial cost
next_in_line: DO ii = 1, nprocs
acceptable_move = &
fb_distribution_acceptable_move(dist(pe(ipe)), &
dist(pe(ipe))%list(lowest_cost_ind), &
dist(pe(ii)), &
average_cost)
IF ((pe(ii) .NE. pe(ipe)) .AND. acceptable_move) THEN
CALL fb_distribution_move(dist(pe(ipe)), &
lowest_cost_ind, &
dist(pe(ii)))
move_happened = .TRUE.
EXIT next_in_line
END IF
END DO next_in_line
END IF
! if the atom cannot be moved, then this means it is too
! costly for all other processes to accept. When this
! happens we must stop the redistribution process for this
! processor---as all other of its atoms will be even more
! costly
IF (.NOT. move_happened) THEN
EXIT redistribute
END IF
END DO redistribute ! while
END DO ! ipe
DEALLOCATE (pe)
DO ii = 1, SIZE(preferred_procs_set)
CALL fb_preferred_procs_list_release(preferred_procs_set(ii))
END DO
DEALLOCATE (preferred_procs_set)
! generate local atoms from dist
ALLOCATE (local_atoms_all(natoms))
ALLOCATE (local_atoms_starts(nprocs))
ALLOCATE (local_atoms_sizes(nprocs))
CALL fb_distribution_to_local_atoms(dist, &
local_atoms_all, &
local_atoms_starts, &
local_atoms_sizes)
ALLOCATE (local_atoms(local_atoms_sizes(my_pe)))
lb = local_atoms_starts(my_pe)
ub = local_atoms_starts(my_pe) + local_atoms_sizes(my_pe) - 1
local_atoms(1:local_atoms_sizes(my_pe)) = local_atoms_all(lb:ub)
CALL fb_env_set(fb_env=fb_env, &
local_atoms=local_atoms, &
nlocal_atoms=local_atoms_sizes(my_pe))
! write out info
CALL fb_distribution_write_info(dist, scf_section)
DEALLOCATE (local_atoms_all)
DEALLOCATE (local_atoms_starts)
DEALLOCATE (local_atoms_sizes)
DO ipe = 1, SIZE(dist)
CALL fb_distribution_release(dist(ipe))
END DO
DEALLOCATE (dist)
CALL timestop(handle)
END SUBROUTINE fb_distribution_build
! **************************************************************************************************
!> \brief Checks if moving an element from one distribution to another is
!> allowed in mind of load balancing.
!> \param dist_from : the source distribution
!> \param element : the element in source distribution considered for the
!> move
!> \param dist_to : the destination distribution
!> \param threshold ...
!> \return : TRUE or FALSE
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
PURE FUNCTION fb_distribution_acceptable_move(dist_from, &
element, &
dist_to, &
threshold) &
RESULT(acceptable)
TYPE(fb_distribution_list), INTENT(IN) :: dist_from
TYPE(fb_distribution_element), INTENT(IN) :: element
TYPE(fb_distribution_list), INTENT(IN) :: dist_to
REAL(KIND=dp), INTENT(IN) :: threshold
LOGICAL :: acceptable
acceptable = (dist_to%cost + element%cost .LT. dist_from%cost) .AND. &
(dist_to%cost .LT. threshold)
END FUNCTION fb_distribution_acceptable_move
! **************************************************************************************************
!> \brief Write out information on the load distribution on processors
!> \param dist_set : set of distributions for the processors
!> \param scf_section : SCF input section
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_write_info(dist_set, scf_section)
TYPE(fb_distribution_list), DIMENSION(:), &
INTENT(IN) :: dist_set
TYPE(section_vals_type), POINTER :: scf_section
INTEGER :: ii, max_natoms, min_natoms, natoms, &
nprocs, unit_nr
REAL(KIND=dp) :: ave_cost, ave_natoms, max_cost, &
min_cost, total_cost
TYPE(cp_logger_type), POINTER :: logger
nprocs = SIZE(dist_set)
natoms = 0
total_cost = 0.0_dp
DO ii = 1, nprocs
natoms = natoms + dist_set(ii)%nelements
total_cost = total_cost + dist_set(ii)%cost
END DO
ave_natoms = REAL(natoms, dp)/REAL(nprocs, dp)
ave_cost = total_cost/REAL(nprocs, dp)
max_natoms = 0
max_cost = 0._dp
DO ii = 1, nprocs
max_natoms = MAX(max_natoms, dist_set(ii)%nelements)
max_cost = MAX(max_cost, dist_set(ii)%cost)
END DO
min_natoms = natoms
min_cost = total_cost
DO ii = 1, nprocs
min_natoms = MIN(min_natoms, dist_set(ii)%nelements)
min_cost = MIN(min_cost, dist_set(ii)%cost)
END DO
logger => cp_get_default_logger()
unit_nr = cp_print_key_unit_nr(logger, scf_section, &
"PRINT%FILTER_MATRIX", &
extension="")
IF (unit_nr > 0) THEN
WRITE (UNIT=unit_nr, FMT="(/,A,I6,A)") &
" FILTER_MAT_DIAG| Load distribution across ", nprocs, " processors:"
WRITE (UNIT=unit_nr, &
FMT="(A,T40,A,T55,A,T70,A,T85,A)") &
" FILTER_MAT_DIAG| ", "Total", "Average", "Max", "Min"
WRITE (UNIT=unit_nr, &
FMT="(A,T40,I12,T55,F12.1,T70,I12,T85,I10)") &
" FILTER_MAT_DIAG| Atomic Matrices", &
natoms, ave_natoms, max_natoms, min_natoms
WRITE (UNIT=unit_nr, &
FMT="(A,T40,D12.7,T55,D12.7,T70,D12.7,T85,D12.7)") &
" FILTER_MAT_DIAG| Cost*", &
total_cost, ave_cost, max_cost, min_cost
WRITE (UNIT=unit_nr, FMT="(A)") &
" FILTER_MAT_DIAG| (* cost is calculated as sum of cube of atomic matrix sizes)"
END IF
CALL cp_print_key_finished_output(unit_nr, logger, scf_section, &
"PRINT%FILTER_MATRIX")
END SUBROUTINE fb_distribution_write_info
! **************************************************************************************************
!> \brief Build the preferred list of processors for atoms
!> \param dbcsr_mat : the reference DBCSR matrix, from which the local block
!> cols and the processor maps are obtained
!> \param natoms : total number of atoms globally
!> \param preferred_procs_set : set of preferred procs list for each atom
!> \param common_set_ids : atoms (block cols) local to the same processor grid
!> col will have the same preferred list. This list
!> maps each atom to their corresponding group
!> \param n_common_sets : number of unique preferred lists (groups)
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_build_preferred_procs(dbcsr_mat, &
natoms, &
preferred_procs_set, &
common_set_ids, &
n_common_sets)
TYPE(dbcsr_type), POINTER :: dbcsr_mat
INTEGER, INTENT(IN) :: natoms
TYPE(fb_preferred_procs_list), DIMENSION(:), &
INTENT(INOUT) :: preferred_procs_set
INTEGER, DIMENSION(:), INTENT(OUT) :: common_set_ids
INTEGER, INTENT(OUT) :: n_common_sets
INTEGER :: icol, nprows, pcol, prow
INTEGER, DIMENSION(:), POINTER :: col_dist
INTEGER, DIMENSION(:, :), POINTER :: pgrid
LOGICAL :: check_ok
TYPE(dbcsr_distribution_type) :: dbcsr_dist
check_ok = natoms .LE. dbcsr_nblkcols_total(dbcsr_mat)
CPASSERT(check_ok)
check_ok = SIZE(preferred_procs_set) .GE. natoms
CPASSERT(check_ok)
check_ok = SIZE(common_set_ids) .GE. natoms
CPASSERT(check_ok)
CALL dbcsr_get_info(dbcsr_mat, distribution=dbcsr_dist, proc_col_dist=col_dist)
CALL dbcsr_distribution_get(dbcsr_dist, pgrid=pgrid, nprows=nprows, npcols=n_common_sets)
DO icol = 1, natoms
IF (ASSOCIATED(preferred_procs_set(icol)%list)) THEN
DEALLOCATE (preferred_procs_set(icol)%list)
END IF
ALLOCATE (preferred_procs_set(icol)%list(nprows))
pcol = col_dist(icol)
! dbcsr prow and pcol counts from 0
DO prow = 0, nprows - 1
! here, we count processes from 1, so +1 from mpirank
preferred_procs_set(icol)%list(prow + 1) = pgrid(prow, pcol) + 1
END DO
preferred_procs_set(icol)%nprocs = nprows
END DO
common_set_ids(:) = 0
common_set_ids(1:natoms) = col_dist(1:natoms) + 1
END SUBROUTINE fb_build_preferred_procs
! **************************************************************************************************
!> \brief Release a preferred_procs_list
!> \param preferred_procs_list : the preferred procs list in question
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_preferred_procs_list_release(preferred_procs_list)
TYPE(fb_preferred_procs_list), INTENT(INOUT) :: preferred_procs_list
IF (ASSOCIATED(preferred_procs_list%list)) THEN
DEALLOCATE (preferred_procs_list%list)
END IF
END SUBROUTINE fb_preferred_procs_list_release
! **************************************************************************************************
!> \brief Convert distribution data to 1D array containing information of
!> which atoms are distributed to which processor
!> \param dist_set : set of distributions for the processors
!> \param local_atoms : continuous array of atoms arranged in order
!> corresponding their allocated processors
!> \param local_atoms_starts : starting position in local_atoms array for
!> each processor
!> \param local_atoms_sizes : number of atoms local to each processor
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_to_local_atoms(dist_set, &
local_atoms, &
local_atoms_starts, &
local_atoms_sizes)
TYPE(fb_distribution_list), DIMENSION(:), &
INTENT(IN) :: dist_set
INTEGER, DIMENSION(:), INTENT(OUT) :: local_atoms, local_atoms_starts, &
local_atoms_sizes
INTEGER :: iatom, ipe, n_procs, pos
LOGICAL :: check_ok
n_procs = SIZE(dist_set)
check_ok = SIZE(local_atoms_starts) .GE. n_procs
CPASSERT(check_ok)
check_ok = SIZE(local_atoms_sizes) .GE. n_procs
CPASSERT(check_ok)
local_atoms(:) = 0
local_atoms_starts(:) = 0
local_atoms_sizes(:) = 0
pos = 1
DO ipe = 1, n_procs
local_atoms_starts(ipe) = pos
DO iatom = 1, dist_set(ipe)%nelements
local_atoms(pos) = dist_set(ipe)%list(iatom)%id
pos = pos + 1
local_atoms_sizes(ipe) = local_atoms_sizes(ipe) + 1
END DO
END DO
END SUBROUTINE fb_distribution_to_local_atoms
! **************************************************************************************************
!> \brief Initialise a distribution
!> \param dist : the distribution in question
!> \param nmax : [OPTIONAL] size of the list array to be allocated
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_init(dist, nmax)
TYPE(fb_distribution_list), INTENT(INOUT) :: dist
INTEGER, INTENT(IN), OPTIONAL :: nmax
INTEGER :: ii, my_nmax
my_nmax = 0
IF (PRESENT(nmax)) my_nmax = nmax
IF (ASSOCIATED(dist%list)) THEN
DEALLOCATE (dist%list)
END IF
NULLIFY (dist%list)
IF (my_nmax .GT. 0) THEN
ALLOCATE (dist%list(my_nmax))
DO ii = 1, SIZE(dist%list)
dist%list(ii)%id = 0
dist%list(ii)%cost = 0.0_dp
END DO
END IF
dist%nelements = 0
dist%cost = 0.0_dp
END SUBROUTINE fb_distribution_init
! **************************************************************************************************
!> \brief Resize the list array in a distribution
!> \param dist : The distribution in question
!> \param nmax : new size of the list array
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_resize(dist, nmax)
TYPE(fb_distribution_list), INTENT(INOUT) :: dist
INTEGER, INTENT(IN) :: nmax
INTEGER :: ii, my_nmax
TYPE(fb_distribution_element), DIMENSION(:), &
POINTER :: new_list
IF (.NOT. ASSOCIATED(dist%list)) THEN
my_nmax = MAX(nmax, 1)
ALLOCATE (dist%list(my_nmax))
ELSE
my_nmax = MAX(nmax, dist%nelements)
ALLOCATE (new_list(my_nmax))
DO ii = 1, SIZE(new_list)
new_list(ii)%id = 0
new_list(ii)%cost = 0.0_dp
END DO
DO ii = 1, dist%nelements
new_list(ii) = dist%list(ii)
END DO
DEALLOCATE (dist%list)
dist%list => new_list
END IF
END SUBROUTINE fb_distribution_resize
! **************************************************************************************************
!> \brief Add an atom (element) to a distribution
!> \param dist : the distribution in question
!> \param element : the element to be added
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_add(dist, element)
TYPE(fb_distribution_list), INTENT(INOUT) :: dist
TYPE(fb_distribution_element), INTENT(IN) :: element
INTEGER :: ii, new_nelements, pos
new_nelements = dist%nelements + 1
! resize list if necessary
IF (.NOT. ASSOCIATED(dist%list)) THEN
CALL fb_distribution_resize(dist, new_nelements)
ELSE IF (new_nelements*ENLARGE_RATIO .GT. SIZE(dist%list)) THEN
CALL fb_distribution_resize(dist, SIZE(dist%list)*EXPAND_FACTOR)
END IF
! assuming the list of elements is always sorted with respect to cost
! slot the new element into the appropriate spot
IF (new_nelements == 1) THEN
dist%list(1) = element
ELSE
pos = fb_distribution_find_slot(dist, element)
DO ii = dist%nelements, pos, -1
dist%list(ii + 1) = dist%list(ii)
END DO
dist%list(pos) = element
END IF
dist%nelements = new_nelements
dist%cost = dist%cost + element%cost
END SUBROUTINE fb_distribution_add
! **************************************************************************************************
!> \brief Find the correct slot in the list array to add a new element, so that
!> the list will always be ordered with respect to cost
!> \param dist : the distribution in question
!> \param element : element to be added
!> \return : the correct position to add the new element
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
PURE FUNCTION fb_distribution_find_slot(dist, element) RESULT(pos)
TYPE(fb_distribution_list), INTENT(IN) :: dist
TYPE(fb_distribution_element), INTENT(IN) :: element
INTEGER :: pos
INTEGER :: lower, middle, N, upper
N = dist%nelements
IF (element%cost .LT. dist%list(1)%cost) THEN
pos = 1
RETURN
END IF
IF (element%cost .GE. dist%list(N)%cost) THEN
pos = N + 1
RETURN
END IF
lower = 1
upper = N
DO WHILE ((upper - lower) .GT. 1)
middle = (lower + upper)/2
IF (element%cost .LT. dist%list(middle)%cost) THEN
upper = middle
ELSE
lower = middle
END IF
END DO
pos = upper
END FUNCTION fb_distribution_find_slot
! **************************************************************************************************
!> \brief Remove the pos-th element from a distribution
!> \param dist : the distribution in question
!> \param pos : index of the element in the list array
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_remove_ind(dist, pos)
TYPE(fb_distribution_list), INTENT(INOUT) :: dist
INTEGER, INTENT(IN) :: pos
INTEGER :: ii
LOGICAL :: check_ok
check_ok = pos .GT. 0
CPASSERT(check_ok)
IF (pos .LE. dist%nelements) THEN
dist%cost = dist%cost - dist%list(pos)%cost
DO ii = pos, dist%nelements - 1
dist%list(ii) = dist%list(ii + 1)
END DO
dist%list(dist%nelements)%id = 0
dist%list(dist%nelements)%cost = 0.0_dp
dist%nelements = dist%nelements - 1
! auto resize if required
IF (dist%nelements*REDUCE_RATIO .LT. SIZE(dist%list)) THEN
CALL fb_distribution_resize(dist, dist%nelements/SHRINK_FACTOR)
END IF
END IF
END SUBROUTINE fb_distribution_remove_ind
! **************************************************************************************************
!> \brief Remove a given element from a distribution
!> \param dist : the distribution in question
!> \param element : the element in question
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_remove_el(dist, element)
TYPE(fb_distribution_list), INTENT(INOUT) :: dist
TYPE(fb_distribution_element), INTENT(IN) :: element
INTEGER :: ii, pos
pos = dist%nelements + 1
DO ii = 1, dist%nelements
IF (element%id == dist%list(ii)%id) THEN
pos = ii
EXIT
END IF
END DO
CALL fb_distribution_remove_ind(dist, pos)
END SUBROUTINE fb_distribution_remove_el
! **************************************************************************************************
!> \brief Move the pos-th element from a distribution to another
!> \param dist_from : the source distribution
!> \param pos : index of the element in the source distribution
!> \param dist_to : the destination distribution
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_move_ind(dist_from, pos, dist_to)
TYPE(fb_distribution_list), INTENT(INOUT) :: dist_from
INTEGER, INTENT(IN) :: pos
TYPE(fb_distribution_list), INTENT(INOUT) :: dist_to
LOGICAL :: check_ok
TYPE(fb_distribution_element) :: element
check_ok = ASSOCIATED(dist_from%list)
CPASSERT(check_ok)
check_ok = pos .LE. dist_from%nelements
CPASSERT(check_ok)
element = dist_from%list(pos)
CALL fb_distribution_add(dist_to, element)
CALL fb_distribution_remove(dist_from, pos)
END SUBROUTINE fb_distribution_move_ind
! **************************************************************************************************
!> \brief Move a given element from a distribution to another
!> \param dist_from : the source distribution
!> \param element : the element in question
!> \param dist_to : the destination distribution
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_move_el(dist_from, element, dist_to)
TYPE(fb_distribution_list), INTENT(INOUT) :: dist_from
TYPE(fb_distribution_element), INTENT(IN) :: element
TYPE(fb_distribution_list), INTENT(INOUT) :: dist_to
LOGICAL :: check_ok
check_ok = ASSOCIATED(dist_from%list)
CPASSERT(check_ok)
CALL fb_distribution_add(dist_to, element)
CALL fb_distribution_remove(dist_from, element)
END SUBROUTINE fb_distribution_move_el
! **************************************************************************************************
!> \brief Release a distribution
!> \param dist : the distribution in question
!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
! **************************************************************************************************
SUBROUTINE fb_distribution_release(dist)
TYPE(fb_distribution_list), INTENT(INOUT) :: dist
IF (ASSOCIATED(dist%list)) THEN
DEALLOCATE (dist%list)
END IF
END SUBROUTINE fb_distribution_release
END MODULE qs_fb_distribution_methods