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bse.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Routines for GW + Bethe-Salpeter for computing electronic excitations
!> \par History
!> 04.2017 created [Jan Wilhelm]
! **************************************************************************************************
MODULE bse
USE cp_fm_basic_linalg, ONLY: cp_fm_upper_to_full
USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose,&
cp_fm_cholesky_invert
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_get_info,&
cp_fm_release,&
cp_fm_set_all,&
cp_fm_to_fm,&
cp_fm_type
USE cp_gemm_interface, ONLY: cp_gemm
USE cp_para_types, ONLY: cp_para_env_type
USE group_dist_types, ONLY: get_group_dist,&
group_dist_d1_type
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_alltoall,&
mp_sum
USE mp2_types, ONLY: integ_mat_buffer_type
USE rpa_communication, ONLY: communicate_buffer
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'bse'
PUBLIC :: mult_B_with_W_and_fill_local_3c_arrays, do_subspace_iterations
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param B_bar_ijQ_bse_local ...
!> \param B_abQ_bse_local ...
!> \param B_bar_iaQ_bse_local ...
!> \param B_iaQ_bse_local ...
!> \param homo ...
!> \param virtual ...
!> \param num_Z_vectors ...
!> \param max_iter ...
!> \param threshold_min_trans ...
!> \param Eigenval ...
!> \param para_env ...
! **************************************************************************************************
SUBROUTINE do_subspace_iterations(B_bar_ijQ_bse_local, B_abQ_bse_local, B_bar_iaQ_bse_local, &
B_iaQ_bse_local, homo, virtual, num_Z_vectors, &
max_iter, threshold_min_trans, Eigenval, para_env)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: B_bar_ijQ_bse_local, B_abQ_bse_local, &
B_bar_iaQ_bse_local, B_iaQ_bse_local
INTEGER :: homo, virtual, num_Z_vectors, max_iter
REAL(KIND=dp) :: threshold_min_trans
REAL(KIND=dp), DIMENSION(:) :: Eigenval
TYPE(cp_para_env_type), POINTER :: para_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'do_subspace_iterations', &
routineP = moduleN//':'//routineN
INTEGER :: handle, i_iter, local_RI_size
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: M_ia_tmp, M_ji_tmp, RI_vector
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: AZ, BZ, Z_vectors
CALL timeset(routineN, handle)
! JW hack 2del
threshold_min_trans = 0.01_dp
ALLOCATE (Z_vectors(homo, virtual, num_Z_vectors))
Z_vectors = 0.0_dp
ALLOCATE (AZ(homo, virtual, num_Z_vectors))
AZ = 0.0_dp
ALLOCATE (BZ(homo, virtual, num_Z_vectors))
BZ = 0.0_dp
local_RI_size = SIZE(B_iaQ_bse_local, 3)
ALLOCATE (M_ia_tmp(homo, virtual))
M_ia_tmp = 0.0_dp
ALLOCATE (M_ji_tmp(homo, homo))
M_ji_tmp = 0.0_dp
ALLOCATE (RI_vector(local_RI_size, num_Z_vectors))
RI_vector = 0.0_dp
CALL initial_guess_Z_vectors(Z_vectors, Eigenval, num_Z_vectors, homo, virtual)
DO i_iter = 1, max_iter
CALL compute_AZ(AZ, Z_vectors, B_iaQ_bse_local, B_bar_ijQ_bse_local, B_abQ_bse_local, &
M_ia_tmp, RI_vector, Eigenval, homo, virtual, num_Z_vectors, local_RI_size, &
para_env)
CALL compute_BZ(BZ, Z_vectors, B_iaQ_bse_local, B_bar_iaQ_bse_local, &
M_ji_tmp, RI_vector, homo, virtual, num_Z_vectors, local_RI_size, &
para_env)
END DO
DEALLOCATE (AZ, BZ, Z_vectors, M_ia_tmp, M_ji_tmp, RI_vector)
CALL timestop(handle)
END SUBROUTINE
! **************************************************************************************************
!> \brief ...
!> \param BZ ...
!> \param Z_vectors ...
!> \param B_iaQ_bse_local ...
!> \param B_bar_iaQ_bse_local ...
!> \param M_ji_tmp ...
!> \param RI_vector ...
!> \param homo ...
!> \param virtual ...
!> \param num_Z_vectors ...
!> \param local_RI_size ...
!> \param para_env ...
! **************************************************************************************************
SUBROUTINE compute_BZ(BZ, Z_vectors, B_iaQ_bse_local, B_bar_iaQ_bse_local, &
M_ji_tmp, RI_vector, homo, virtual, num_Z_vectors, local_RI_size, para_env)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: BZ, Z_vectors, B_iaQ_bse_local, &
B_bar_iaQ_bse_local
REAL(KIND=dp), DIMENSION(:, :) :: M_ji_tmp, RI_vector
INTEGER :: homo, virtual, num_Z_vectors, &
local_RI_size
TYPE(cp_para_env_type), POINTER :: para_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_BZ', routineP = moduleN//':'//routineN
INTEGER :: i_Z_vector, LLL
BZ(:, :, :) = 0.0_dp
CALL compute_v_ia_jb_part(BZ, Z_vectors, B_iaQ_bse_local, RI_vector, local_RI_size, &
num_Z_vectors, homo, virtual)
DO i_Z_vector = 1, num_Z_vectors
DO LLL = 1, local_RI_size
! M_ji^P = sum_b Z_jb*B_bi^P
CALL DGEMM("N", "T", homo, homo, virtual, 1.0_dp, Z_vectors(:, :, i_Z_vector), homo, &
B_iaQ_bse_local(:, :, LLL), homo, 0.0_dp, M_ji_tmp, homo)
! (BZ)_ia = sum_jP M_ij^P*B^bar_ja^P
CALL DGEMM("T", "N", homo, virtual, homo, 1.0_dp, M_ji_tmp, homo, &
B_bar_iaQ_bse_local, homo, 1.0_dp, BZ(:, :, i_Z_vector), homo)
END DO
END DO
! we make the mp_sum to sum over all RI basis functions
CALL mp_sum(BZ, para_env%group)
END SUBROUTINE
! **************************************************************************************************
!> \brief ...
!> \param AZ ...
!> \param Z_vectors ...
!> \param B_iaQ_bse_local ...
!> \param B_bar_ijQ_bse_local ...
!> \param B_abQ_bse_local ...
!> \param M_ia_tmp ...
!> \param RI_vector ...
!> \param Eigenval ...
!> \param homo ...
!> \param virtual ...
!> \param num_Z_vectors ...
!> \param local_RI_size ...
!> \param para_env ...
! **************************************************************************************************
SUBROUTINE compute_AZ(AZ, Z_vectors, B_iaQ_bse_local, B_bar_ijQ_bse_local, B_abQ_bse_local, M_ia_tmp, &
RI_vector, Eigenval, homo, virtual, num_Z_vectors, local_RI_size, para_env)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: AZ, Z_vectors, B_iaQ_bse_local, &
B_bar_ijQ_bse_local, B_abQ_bse_local
REAL(KIND=dp), DIMENSION(:, :) :: M_ia_tmp, RI_vector
REAL(KIND=dp), DIMENSION(:) :: Eigenval
INTEGER :: homo, virtual, num_Z_vectors, &
local_RI_size
TYPE(cp_para_env_type), POINTER :: para_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_AZ', routineP = moduleN//':'//routineN
INTEGER :: a_virt, handle, i_occ, i_Z_vector, LLL
REAL(KIND=dp) :: eigen_diff
CALL timeset(routineN, handle)
AZ(:, :, :) = 0.0_dp
CALL compute_v_ia_jb_part(AZ, Z_vectors, B_iaQ_bse_local, RI_vector, local_RI_size, &
num_Z_vectors, homo, virtual)
DO i_Z_vector = 1, num_Z_vectors
! JW TO DO: OMP PARALLELIZATION
DO LLL = 1, local_RI_size
! M_ja^P = sum_j Z_jb*B_ba^P
CALL DGEMM("N", "N", homo, virtual, virtual, 1.0_dp, Z_vectors(:, :, i_Z_vector), homo, &
B_abQ_bse_local(:, :, LLL), virtual, 0.0_dp, M_ia_tmp, homo)
! (AZ)_ia = sum_jP B_bar_ij^P*M_ja^P
CALL DGEMM("N", "N", homo, virtual, homo, 1.0_dp, B_bar_ijQ_bse_local(:, :, LLL), homo, &
M_ia_tmp, homo, 1.0_dp, AZ(:, :, i_Z_vector), homo)
END DO
END DO
! we make the mp_sum to sum over all RI basis functions
CALL mp_sum(AZ, para_env%group)
! add (e_a-e_i)*Z_ia
DO i_occ = 1, homo
DO a_virt = 1, virtual
eigen_diff = Eigenval(a_virt + homo) - Eigenval(i_occ)
AZ(i_occ, a_virt, :) = AZ(i_occ, a_virt, :) + Z_vectors(i_occ, a_virt, :)*eigen_diff
END DO
END DO
CALL timestop(handle)
END SUBROUTINE
! **************************************************************************************************
!> \brief ...
!> \param AZ ...
!> \param Z_vectors ...
!> \param B_iaQ_bse_local ...
!> \param RI_vector ...
!> \param local_RI_size ...
!> \param num_Z_vectors ...
!> \param homo ...
!> \param virtual ...
! **************************************************************************************************
SUBROUTINE compute_v_ia_jb_part(AZ, Z_vectors, B_iaQ_bse_local, RI_vector, local_RI_size, &
num_Z_vectors, homo, virtual)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: AZ, Z_vectors, B_iaQ_bse_local
REAL(KIND=dp), DIMENSION(:, :) :: RI_vector
INTEGER :: local_RI_size, num_Z_vectors, homo, &
virtual
CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_v_ia_jb_part', &
routineP = moduleN//':'//routineN
INTEGER :: a_virt, handle, i_occ, i_Z_vector, LLL
CALL timeset(routineN, handle)
RI_vector = 0.0_dp
! v_P = sum_jb B_jb^P Z_jb
DO LLL = 1, local_RI_size
DO i_Z_vector = 1, num_Z_vectors
DO i_occ = 1, homo
DO a_virt = 1, virtual
RI_vector(LLL, i_Z_vector) = RI_vector(LLL, i_Z_vector) + &
Z_vectors(i_occ, a_virt, i_Z_vector)* &
B_iaQ_bse_local(i_occ, a_virt, LLL)
END DO
END DO
END DO
END DO
! AZ = sum_P B_ia^P*v_P + ...
DO LLL = 1, local_RI_size
DO i_Z_vector = 1, num_Z_vectors
DO i_occ = 1, homo
DO a_virt = 1, virtual
AZ(i_occ, a_virt, i_Z_vector) = AZ(i_occ, a_virt, i_Z_vector) + &
RI_vector(LLL, i_Z_vector)* &
B_iaQ_bse_local(i_occ, a_virt, LLL)
END DO
END DO
END DO
END DO
CALL timestop(handle)
END SUBROUTINE
! **************************************************************************************************
!> \brief ...
!> \param Z_vectors ...
!> \param Eigenval ...
!> \param num_Z_vectors ...
!> \param homo ...
!> \param virtual ...
! **************************************************************************************************
SUBROUTINE initial_guess_Z_vectors(Z_vectors, Eigenval, num_Z_vectors, homo, virtual)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: Z_vectors
REAL(KIND=dp), DIMENSION(:) :: Eigenval
INTEGER :: num_Z_vectors, homo, virtual
CHARACTER(LEN=*), PARAMETER :: routineN = 'initial_guess_Z_vectors', &
routineP = moduleN//':'//routineN
INTEGER :: a_virt, handle, i_occ, i_Z_vector, &
min_loc(2)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: eigen_diff_ia
CALL timeset(routineN, handle)
ALLOCATE (eigen_diff_ia(homo, virtual))
DO i_occ = 1, homo
DO a_virt = 1, virtual
eigen_diff_ia(i_occ, a_virt) = Eigenval(a_virt + homo) - Eigenval(i_occ)
END DO
END DO
DO i_Z_vector = 1, num_Z_vectors
min_loc = MINLOC(eigen_diff_ia)
Z_vectors(min_loc(1), min_loc(2), i_Z_vector) = 1.0_dp
eigen_diff_ia(min_loc(1), min_loc(2)) = 1.0E20_dp
END DO
DEALLOCATE (eigen_diff_ia)
CALL timestop(handle)
END SUBROUTINE
! **************************************************************************************************
!> \brief ...
!> \param fm_mat_S_ij_bse ...
!> \param fm_mat_S_ab_bse ...
!> \param fm_mat_S ...
!> \param fm_mat_Q_static_bse ...
!> \param fm_mat_Q_static_bse_gemm ...
!> \param B_bar_ijQ_bse_local ...
!> \param B_abQ_bse_local ...
!> \param B_bar_iaQ_bse_local ...
!> \param B_iaQ_bse_local ...
!> \param dimen_RI ...
!> \param homo ...
!> \param virtual ...
!> \param dimen_ia ...
!> \param gd_array ...
!> \param color_sub ...
!> \param para_env ...
! **************************************************************************************************
SUBROUTINE mult_B_with_W_and_fill_local_3c_arrays(fm_mat_S_ij_bse, fm_mat_S_ab_bse, fm_mat_S, fm_mat_Q_static_bse, &
fm_mat_Q_static_bse_gemm, &
B_bar_ijQ_bse_local, B_abQ_bse_local, B_bar_iaQ_bse_local, &
B_iaQ_bse_local, dimen_RI, homo, virtual, dimen_ia, &
gd_array, color_sub, para_env)
TYPE(cp_fm_type), POINTER :: fm_mat_S_ij_bse, fm_mat_S_ab_bse, &
fm_mat_S, fm_mat_Q_static_bse, &
fm_mat_Q_static_bse_gemm
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: B_bar_ijQ_bse_local, B_abQ_bse_local, &
B_bar_iaQ_bse_local, B_iaQ_bse_local
INTEGER :: dimen_RI, homo, virtual, dimen_ia
TYPE(group_dist_d1_type) :: gd_array
INTEGER :: color_sub
TYPE(cp_para_env_type), POINTER :: para_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'mult_B_with_W_and_fill_local_3c_arrays', &
routineP = moduleN//':'//routineN
INTEGER :: handle, i_global, iiB, info_chol, &
j_global, jjB, ncol_local, nrow_local
INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
TYPE(cp_fm_type), POINTER :: fm_mat_S_bar_ia_bse, &
fm_mat_S_bar_ij_bse, fm_mat_work
CALL timeset(routineN, handle)
CALL cp_fm_create(fm_mat_S_bar_ia_bse, fm_mat_S%matrix_struct)
CALL cp_fm_to_fm(fm_mat_S, fm_mat_S_bar_ia_bse)
CALL cp_fm_set_all(fm_mat_S_bar_ia_bse, 0.0_dp)
CALL cp_fm_create(fm_mat_S_bar_ij_bse, fm_mat_S_ij_bse%matrix_struct)
CALL cp_fm_to_fm(fm_mat_S_ij_bse, fm_mat_S_bar_ij_bse)
CALL cp_fm_set_all(fm_mat_S_bar_ij_bse, 0.0_dp)
CALL cp_fm_create(fm_mat_work, fm_mat_Q_static_bse_gemm%matrix_struct)
CALL cp_fm_to_fm(fm_mat_Q_static_bse_gemm, fm_mat_work)
CALL cp_fm_set_all(fm_mat_work, 0.0_dp)
! get info of fm_mat_Q_static_bse and compute ((1+Q(0))^-1-1)
CALL cp_fm_get_info(matrix=fm_mat_Q_static_bse_gemm, &
nrow_local=nrow_local, &
ncol_local=ncol_local, &
row_indices=row_indices, &
col_indices=col_indices)
DO jjB = 1, ncol_local
j_global = col_indices(jjB)
DO iiB = 1, nrow_local
i_global = row_indices(iiB)
IF (j_global == i_global .AND. i_global <= dimen_RI) THEN
fm_mat_Q_static_bse_gemm%local_data(iiB, jjB) = fm_mat_Q_static_bse_gemm%local_data(iiB, jjB) + 1.0_dp
END IF
END DO
END DO
! calculate Trace(Log(Matrix)) as Log(DET(Matrix)) via cholesky decomposition
CALL cp_fm_cholesky_decompose(matrix=fm_mat_Q_static_bse_gemm, n=dimen_RI, info_out=info_chol)
CPASSERT(info_chol == 0)
! calculate [1+Q(i0)]^-1
CALL cp_fm_cholesky_invert(fm_mat_Q_static_bse_gemm)
! symmetrize the result
CALL cp_fm_upper_to_full(fm_mat_Q_static_bse_gemm, fm_mat_work)
CALL cp_gemm(transa="N", transb="N", m=homo**2, n=dimen_RI, k=dimen_RI, alpha=1.0_dp, &
matrix_a=fm_mat_S_ij_bse, matrix_b=fm_mat_Q_static_bse, beta=0.0_dp, &
matrix_c=fm_mat_S_bar_ij_bse)
! fm_mat_S_bar_ia_bse has a different blacs_env as fm_mat_S_ij_bse since we take
! fm_mat_S from RPA. Therefore, we also need a different fm_mat_Q_static_bse_gemm
CALL cp_gemm(transa="N", transb="N", m=dimen_ia, n=dimen_RI, k=dimen_RI, alpha=1.0_dp, &
matrix_a=fm_mat_S, matrix_b=fm_mat_Q_static_bse_gemm, beta=0.0_dp, &
matrix_c=fm_mat_S_bar_ia_bse)
CALL allocate_and_fill_local_array(B_iaQ_bse_local, fm_mat_S, gd_array, color_sub, homo, virtual, dimen_RI, para_env)
CALL allocate_and_fill_local_array(B_bar_iaQ_bse_local, fm_mat_S_bar_ia_bse, gd_array, color_sub, homo, virtual, &
dimen_RI, para_env)
CALL allocate_and_fill_local_array(B_bar_ijQ_bse_local, fm_mat_S_bar_ij_bse, gd_array, color_sub, homo, homo, &
dimen_RI, para_env)
CALL allocate_and_fill_local_array(B_abQ_bse_local, fm_mat_S_ab_bse, gd_array, color_sub, virtual, virtual, &
dimen_RI, para_env)
CALL cp_fm_release(fm_mat_S_bar_ia_bse)
CALL cp_fm_release(fm_mat_S_bar_ij_bse)
CALL cp_fm_release(fm_mat_work)
CALL timestop(handle)
END SUBROUTINE
! **************************************************************************************************
!> \brief ...
!> \param B_local ...
!> \param fm_mat_S ...
!> \param gd_array ...
!> \param color_sub ...
!> \param small_size ...
!> \param big_size ...
!> \param dimen_RI ...
!> \param para_env ...
! **************************************************************************************************
SUBROUTINE allocate_and_fill_local_array(B_local, fm_mat_S, gd_array, &
color_sub, small_size, big_size, dimen_RI, para_env)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: B_local
TYPE(cp_fm_type), POINTER :: fm_mat_S
TYPE(group_dist_d1_type) :: gd_array
INTEGER :: color_sub, small_size, big_size, dimen_RI
TYPE(cp_para_env_type), POINTER :: para_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_and_fill_local_array', &
routineP = moduleN//':'//routineN
INTEGER :: combi_index, end_RI, handle, handle1, i_comm, i_entry, iiB, imepos, jjB, &
level_big_size, level_small_size, ncol_local, nrow_local, num_comm_cycles, RI_index, &
size_RI, start_RI
INTEGER, ALLOCATABLE, DIMENSION(:) :: entry_counter, mepos_from_RI_index, &
num_entries_rec, num_entries_send
INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
INTEGER, DIMENSION(:, :), POINTER :: req_array
REAL(KIND=dp) :: matrix_el
TYPE(integ_mat_buffer_type), ALLOCATABLE, &
DIMENSION(:) :: buffer_rec, buffer_send
CALL timeset(routineN, handle)
ALLOCATE (mepos_from_RI_index(dimen_RI))
mepos_from_RI_index = 0
DO imepos = 0, para_env%num_pe - 1
CALL get_group_dist(gd_array, pos=imepos, starts=start_RI, ends=end_RI)
mepos_from_RI_index(start_RI:end_RI) = imepos
END DO
! color_sub is automatically the number of the process since every subgroup has only one MPI rank
CALL get_group_dist(gd_array, color_sub, start_RI, end_RI, size_RI)
ALLOCATE (B_local(small_size, big_size, 1:size_RI))
ALLOCATE (num_entries_send(0:para_env%num_pe - 1))
ALLOCATE (num_entries_rec(0:para_env%num_pe - 1))
ALLOCATE (req_array(1:para_env%num_pe, 4))
ALLOCATE (entry_counter(0:para_env%num_pe - 1))
CALL cp_fm_get_info(matrix=fm_mat_S, &
nrow_local=nrow_local, &
ncol_local=ncol_local, &
row_indices=row_indices, &
col_indices=col_indices)
num_comm_cycles = 10
! communicate not all due to huge memory overhead, since for every number in fm_mat_S, we store
! three additional ones (RI index, first MO index, second MO index!!)
DO i_comm = 0, num_comm_cycles - 1
num_entries_send = 0
num_entries_rec = 0
! loop over RI index to get the number of sent entries
DO jjB = 1, ncol_local
RI_index = col_indices(jjB)
IF (MODULO(RI_index, num_comm_cycles) /= i_comm) CYCLE
imepos = mepos_from_RI_index(RI_index)
num_entries_send(imepos) = num_entries_send(imepos) + nrow_local
END DO
CALL mp_alltoall(num_entries_send, num_entries_rec, 1, para_env%group)
ALLOCATE (buffer_rec(0:para_env%num_pe - 1))
ALLOCATE (buffer_send(0:para_env%num_pe - 1))
! allocate data message and corresponding indices
DO imepos = 0, para_env%num_pe - 1
ALLOCATE (buffer_rec(imepos)%msg(num_entries_rec(imepos)))
buffer_rec(imepos)%msg = 0.0_dp
ALLOCATE (buffer_send(imepos)%msg(num_entries_send(imepos)))
buffer_send(imepos)%msg = 0.0_dp
ALLOCATE (buffer_rec(imepos)%indx(num_entries_rec(imepos), 3))
buffer_rec(imepos)%indx = 0
ALLOCATE (buffer_send(imepos)%indx(num_entries_send(imepos), 3))
buffer_send(imepos)%indx = 0
END DO
entry_counter(:) = 0
! loop over RI index for filling the send-buffer
DO jjB = 1, ncol_local
RI_index = col_indices(jjB)
IF (MODULO(RI_index, num_comm_cycles) /= i_comm) CYCLE
imepos = mepos_from_RI_index(RI_index)
DO iiB = 1, nrow_local
combi_index = row_indices(iiB)
level_small_size = MAX(1, combi_index - 1)/big_size + 1
level_big_size = combi_index - (level_small_size - 1)*big_size
entry_counter(imepos) = entry_counter(imepos) + 1
buffer_send(imepos)%msg(entry_counter(imepos)) = fm_mat_S%local_data(iiB, jjB)
buffer_send(imepos)%indx(entry_counter(imepos), 1) = RI_index
buffer_send(imepos)%indx(entry_counter(imepos), 2) = level_small_size
buffer_send(imepos)%indx(entry_counter(imepos), 3) = level_big_size
END DO
END DO
CALL timeset("BSE_comm_data", handle1)
CALL communicate_buffer(para_env, num_entries_rec, num_entries_send, buffer_rec, buffer_send, req_array)
CALL timestop(handle1)
! fill B_local
DO imepos = 0, para_env%num_pe - 1
DO i_entry = 1, num_entries_rec(imepos)
RI_index = buffer_rec(imepos)%indx(i_entry, 1) - start_RI + 1
level_small_size = buffer_rec(imepos)%indx(i_entry, 2)
level_big_size = buffer_rec(imepos)%indx(i_entry, 3)
matrix_el = buffer_rec(imepos)%msg(i_entry)
B_local(level_small_size, level_big_size, RI_index) = matrix_el
END DO
END DO
DO imepos = 0, para_env%num_pe - 1
DEALLOCATE (buffer_send(imepos)%msg)
DEALLOCATE (buffer_send(imepos)%indx)
DEALLOCATE (buffer_rec(imepos)%msg)
DEALLOCATE (buffer_rec(imepos)%indx)
END DO
DEALLOCATE (buffer_rec, buffer_send)
END DO
DEALLOCATE (num_entries_send, num_entries_rec)
DEALLOCATE (mepos_from_RI_index)
DEALLOCATE (entry_counter, req_array)
CALL timestop(handle)
END SUBROUTINE
END MODULE bse