mp2_integrals.F

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!--------------------------------------------------------------------------------------------------!
!   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                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Routines to calculate and distribute 2c- and 3c- integrals for RI
!> \par History
!>      06.2012 created [Mauro Del Ben]
!>      03.2019 separated from mp2_ri_gpw [Frederick Stein]
! **************************************************************************************************
MODULE mp2_integrals
   USE omp_lib,                         ONLY: omp_get_num_threads,&
                                              omp_get_thread_num
   USE atomic_kind_types,               ONLY: atomic_kind_type
   USE basis_set_types,                 ONLY: gto_basis_set_p_type,&
                                              gto_basis_set_type
   USE bibliography,                    ONLY: delben2013,&
                                              cite_reference
   USE cell_types,                      ONLY: cell_type,&
                                              get_cell
   USE cp_blacs_env,                    ONLY: cp_blacs_env_type
   USE cp_control_types,                ONLY: dft_control_type
   USE cp_dbcsr_api,                    ONLY: &
        dbcsr_copy, dbcsr_create, dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
        dbcsr_release_p, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
   USE cp_dbcsr_operations,             ONLY: copy_dbcsr_to_fm,&
                                              cp_dbcsr_m_by_n_from_template
   USE cp_eri_mme_interface,            ONLY: cp_eri_mme_param,&
                                              cp_eri_mme_set_params
   USE cp_fm_struct,                    ONLY: cp_fm_struct_create,&
                                              cp_fm_struct_release,&
                                              cp_fm_struct_type
   USE cp_fm_types,                     ONLY: cp_fm_create,&
                                              cp_fm_get_info,&
                                              cp_fm_release,&
                                              cp_fm_type
   USE cp_log_handling,                 ONLY: cp_to_string
   USE cp_units,                        ONLY: cp_unit_from_cp2k
   USE dbt_api,                         ONLY: &
        dbt_clear, dbt_contract, dbt_copy, dbt_create, dbt_destroy, dbt_distribution_destroy, &
        dbt_distribution_new, dbt_distribution_type, dbt_filter, dbt_get_block, dbt_get_info, &
        dbt_get_stored_coordinates, dbt_mp_environ_pgrid, dbt_pgrid_create, dbt_pgrid_destroy, &
        dbt_pgrid_type, dbt_put_block, dbt_reserve_blocks, dbt_scale, dbt_split_blocks, dbt_type
   USE group_dist_types,                ONLY: create_group_dist,&
                                              get_group_dist,&
                                              group_dist_d1_type
   USE hfx_types,                       ONLY: alloc_containers,&
                                              block_ind_type,&
                                              hfx_compression_type
   USE input_constants,                 ONLY: &
        do_eri_gpw, do_eri_mme, do_eri_os, do_potential_coulomb, do_potential_id, &
        do_potential_long, do_potential_short, do_potential_truncated, kp_weights_w_auto, &
        kp_weights_w_tailored, kp_weights_w_uniform
   USE input_section_types,             ONLY: section_vals_get_subs_vals,&
                                              section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: default_string_length,&
                                              dp,&
                                              int_8
   USE kpoint_methods,                  ONLY: kpoint_init_cell_index
   USE kpoint_types,                    ONLY: kpoint_type
   USE libint_2c_3c,                    ONLY: compare_potential_types,&
                                              libint_potential_type
   USE machine,                         ONLY: m_flush
   USE message_passing,                 ONLY: mp_cart_type,&
                                              mp_comm_type,&
                                              mp_para_env_type
   USE mp2_eri,                         ONLY: mp2_eri_3c_integrate
   USE mp2_eri_gpw,                     ONLY: cleanup_gpw,&
                                              mp2_eri_3c_integrate_gpw,&
                                              prepare_gpw
   USE mp2_ri_2c,                       ONLY: get_2c_integrals
   USE mp2_types,                       ONLY: three_dim_real_array
   USE particle_methods,                ONLY: get_particle_set
   USE particle_types,                  ONLY: particle_type
   USE pw_env_types,                    ONLY: pw_env_type
   USE pw_poisson_types,                ONLY: pw_poisson_type
   USE pw_pool_types,                   ONLY: pw_pool_type
   USE pw_types,                        ONLY: pw_c1d_gs_type,&
                                              pw_r3d_rs_type
   USE qs_environment_types,            ONLY: get_qs_env,&
                                              qs_environment_type,&
                                              set_qs_env
   USE qs_integral_utils,               ONLY: basis_set_list_setup
   USE qs_interactions,                 ONLY: init_interaction_radii_orb_basis
   USE qs_kind_types,                   ONLY: qs_kind_type
   USE qs_neighbor_list_types,          ONLY: neighbor_list_set_p_type
   USE qs_tensors,                      ONLY: build_3c_integrals,&
                                              build_3c_neighbor_lists,&
                                              compress_tensor,&
                                              get_tensor_occupancy,&
                                              neighbor_list_3c_destroy
   USE qs_tensors_types,                ONLY: create_3c_tensor,&
                                              create_tensor_batches,&
                                              distribution_3d_create,&
                                              distribution_3d_type,&
                                              neighbor_list_3c_type,&
                                              pgf_block_sizes
   USE task_list_types,                 ONLY: task_list_type
   USE util,                            ONLY: get_limit
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_integrals'
 
   PUBLIC :: mp2_ri_gpw_compute_in, compute_kpoints
 
   TYPE intermediate_matrix_type
      TYPE(dbcsr_type) :: matrix_ia_jnu, matrix_ia_jb
      INTEGER :: max_row_col_local = 0
      INTEGER, ALLOCATABLE, DIMENSION(:, :) :: local_col_row_info
      TYPE(cp_fm_type) :: fm_BIb_jb = cp_fm_type()
      CHARACTER(LEN=default_string_length) :: descr = ""
   END TYPE intermediate_matrix_type
 
CONTAINS
 
! **************************************************************************************************
!> \brief with ri mp2 gpw
!> \param BIb_C ...
!> \param BIb_C_gw ...
!> \param BIb_C_bse_ij ...
!> \param BIb_C_bse_ab ...
!> \param gd_array ...
!> \param gd_B_virtual ...
!> \param dimen_RI ...
!> \param dimen_RI_red ...
!> \param qs_env ...
!> \param para_env ...
!> \param para_env_sub ...
!> \param color_sub ...
!> \param cell ...
!> \param particle_set ...
!> \param atomic_kind_set ...
!> \param qs_kind_set ...
!> \param fm_matrix_PQ ...
!> \param fm_matrix_L_kpoints ...
!> \param fm_matrix_Minv_L_kpoints ...
!> \param fm_matrix_Minv ...
!> \param fm_matrix_Minv_Vtrunc_Minv ...
!> \param nmo ...
!> \param homo ...
!> \param mat_munu ...
!> \param sab_orb_sub ...
!> \param mo_coeff_o ...
!> \param mo_coeff_v ...
!> \param mo_coeff_all ...
!> \param mo_coeff_gw ...
!> \param mo_coeff_o_bse ...
!> \param mo_coeff_v_bse ...
!> \param eps_filter ...
!> \param unit_nr ...
!> \param mp2_memory ...
!> \param calc_PQ_cond_num ...
!> \param calc_forces ...
!> \param blacs_env_sub ...
!> \param my_do_gw ...
!> \param do_bse ...
!> \param gd_B_all ...
!> \param starts_array_mc ...
!> \param ends_array_mc ...
!> \param starts_array_mc_block ...
!> \param ends_array_mc_block ...
!> \param gw_corr_lev_occ ...
!> \param gw_corr_lev_virt ...
!> \param bse_lev_virt ...
!> \param do_im_time ...
!> \param do_kpoints_cubic_RPA ...
!> \param kpoints ...
!> \param t_3c_M ...
!> \param t_3c_O ...
!> \param t_3c_O_compressed ...
!> \param t_3c_O_ind ...
!> \param ri_metric ...
!> \param gd_B_occ_bse ...
!> \param gd_B_virt_bse ...
!> \author Mauro Del Ben
! **************************************************************************************************
   SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd_array, gd_B_virtual, &
                                    dimen_RI, dimen_RI_red, qs_env, para_env, para_env_sub, color_sub, &
                                    cell, particle_set, atomic_kind_set, qs_kind_set, &
                                    fm_matrix_PQ, fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, &
                                    fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, &
                                    nmo, homo, mat_munu, &
                                    sab_orb_sub, mo_coeff_o, mo_coeff_v, mo_coeff_all, &
                                    mo_coeff_gw, mo_coeff_o_bse, mo_coeff_v_bse, eps_filter, unit_nr, &
                                    mp2_memory, calc_PQ_cond_num, calc_forces, blacs_env_sub, my_do_gw, do_bse, &
                                    gd_B_all, starts_array_mc, ends_array_mc, &
                                    starts_array_mc_block, ends_array_mc_block, &
                                    gw_corr_lev_occ, gw_corr_lev_virt, &
                                    bse_lev_virt, &
                                    do_im_time, do_kpoints_cubic_RPA, kpoints, &
                                    t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, &
                                    ri_metric, gd_B_occ_bse, gd_B_virt_bse)
 
      TYPE(three_dim_real_array), ALLOCATABLE, &
         DIMENSION(:), INTENT(OUT)                       :: bib_c, bib_c_gw
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :), &
         INTENT(OUT)                                     :: bib_c_bse_ij, bib_c_bse_ab
      TYPE(group_dist_d1_type), INTENT(OUT)              :: gd_array
      TYPE(group_dist_d1_type), ALLOCATABLE, &
         DIMENSION(:), INTENT(OUT)                       :: gd_b_virtual
      INTEGER, INTENT(OUT)                               :: dimen_ri, dimen_ri_red
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(mp_para_env_type), POINTER                    :: para_env, para_env_sub
      INTEGER, INTENT(IN)                                :: color_sub
      TYPE(cell_type), POINTER                           :: cell
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      TYPE(cp_fm_type), INTENT(OUT)                      :: fm_matrix_pq
      TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :)     :: fm_matrix_l_kpoints, &
                                                            fm_matrix_minv_l_kpoints, &
                                                            fm_matrix_minv, &
                                                            fm_matrix_minv_vtrunc_minv
      INTEGER, INTENT(IN)                                :: nmo
      INTEGER, DIMENSION(:), INTENT(IN)                  :: homo
      TYPE(dbcsr_p_type), INTENT(INOUT)                  :: mat_munu
      TYPE(neighbor_list_set_p_type), DIMENSION(:), &
         INTENT(IN), POINTER                             :: sab_orb_sub
      TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN)       :: mo_coeff_o, mo_coeff_v, mo_coeff_all, &
                                                            mo_coeff_gw, mo_coeff_o_bse, &
                                                            mo_coeff_v_bse
      REAL(kind=dp), INTENT(IN)                          :: eps_filter
      INTEGER, INTENT(IN)                                :: unit_nr
      REAL(kind=dp), INTENT(IN)                          :: mp2_memory
      LOGICAL, INTENT(IN)                                :: calc_pq_cond_num, calc_forces
      TYPE(cp_blacs_env_type), POINTER                   :: blacs_env_sub
      LOGICAL, INTENT(IN)                                :: my_do_gw, do_bse
      TYPE(group_dist_d1_type), INTENT(OUT)              :: gd_b_all
      INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT)    :: starts_array_mc, ends_array_mc, &
                                                            starts_array_mc_block, &
                                                            ends_array_mc_block
      INTEGER, INTENT(IN)                                :: gw_corr_lev_occ, gw_corr_lev_virt, &
                                                            bse_lev_virt
      LOGICAL, INTENT(IN)                                :: do_im_time, do_kpoints_cubic_rpa
      TYPE(kpoint_type), POINTER                         :: kpoints
      TYPE(dbt_type), INTENT(OUT)                        :: t_3c_m
      TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :), &
         INTENT(OUT)                                     :: t_3c_o
      TYPE(hfx_compression_type), ALLOCATABLE, &
         DIMENSION(:, :, :), INTENT(INOUT)               :: t_3c_o_compressed
      TYPE(block_ind_type), ALLOCATABLE, &
         DIMENSION(:, :, :)                              :: t_3c_o_ind
      TYPE(libint_potential_type), INTENT(IN)            :: ri_metric
      TYPE(group_dist_d1_type), INTENT(OUT)              :: gd_b_occ_bse, gd_b_virt_bse
 
      CHARACTER(LEN=*), PARAMETER :: routinen = 'mp2_ri_gpw_compute_in'
 
      INTEGER :: cm, cut_memory, cut_memory_int, eri_method, gw_corr_lev_total, handle, handle2, &
         handle4, i, i_counter, i_mem, ibasis, ispin, itmp(2), j, jcell, kcell, lll, min_bsize, &
         my_b_all_end, my_b_all_size, my_b_all_start, my_b_occ_bse_end, my_b_occ_bse_size, &
         my_b_occ_bse_start, my_b_virt_bse_end, my_b_virt_bse_size, my_b_virt_bse_start, &
         my_group_l_end, my_group_l_size, my_group_l_start, n_rep, natom, ngroup, nimg, nkind, &
         nspins, potential_type, ri_metric_type
      INTEGER(int_8)                                     :: nze
      INTEGER, ALLOCATABLE, DIMENSION(:) :: dist_ao_1, dist_ao_2, dist_ri, &
         ends_array_mc_block_int, ends_array_mc_int, my_b_size, my_b_virtual_end, &
         my_b_virtual_start, sizes_ao, sizes_ao_split, sizes_ri, sizes_ri_split, &
         starts_array_mc_block_int, starts_array_mc_int, virtual
      INTEGER, DIMENSION(2, 3)                           :: bounds
      INTEGER, DIMENSION(3)                              :: bounds_3c, pcoord, pdims, pdims_t3c, &
                                                            periodic
      LOGICAL                                            :: do_gpw, do_kpoints_from_gamma, do_svd, &
                                                            memory_info
      REAL(kind=dp) :: compression_factor, cutoff_old, eps_pgf_orb, eps_pgf_orb_old, eps_svd, &
         mem_for_abk, mem_for_iak, mem_for_ijk, memory_3c, occ, omega_pot, rc_ang, &
         relative_cutoff_old
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:)           :: e_cutoff_old
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :)        :: my_lrows, my_vrows
      TYPE(cp_eri_mme_param), POINTER                    :: eri_param
      TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: mat_munu_local_l
      TYPE(dbt_pgrid_type)                               :: pgrid_t3c_m, pgrid_t3c_overl
      TYPE(dbt_type)                                     :: t_3c_overl_int_template, t_3c_tmp
      TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :)       :: t_3c_overl_int
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(distribution_3d_type)                         :: dist_3d
      TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER  :: basis_set_ao, basis_set_ri_aux
      TYPE(gto_basis_set_type), POINTER                  :: orb_basis, ri_basis
      TYPE(intermediate_matrix_type)                     :: intermed_mat_bse_ab, intermed_mat_bse_ij
      TYPE(intermediate_matrix_type), ALLOCATABLE, &
         DIMENSION(:)                                    :: intermed_mat, intermed_mat_gw
      TYPE(mp_cart_type)                                 :: mp_comm_t3c_2
      TYPE(neighbor_list_3c_type)                        :: nl_3c
      TYPE(pw_c1d_gs_type)                               :: pot_g, rho_g
      TYPE(pw_env_type), POINTER                         :: pw_env_sub
      TYPE(pw_poisson_type), POINTER                     :: poisson_env
      TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
      TYPE(pw_r3d_rs_type)                               :: psi_l, rho_r
      TYPE(section_vals_type), POINTER                   :: qs_section
      TYPE(task_list_type), POINTER                      :: task_list_sub
 
      CALL timeset(routinen, handle)
 
      CALL cite_reference(delben2013)
 
      nspins = SIZE(homo)
 
      ALLOCATE (virtual(nspins))
      virtual(:) = nmo - homo(:)
      gw_corr_lev_total = gw_corr_lev_virt + gw_corr_lev_occ
 
      eri_method = qs_env%mp2_env%eri_method
      eri_param => qs_env%mp2_env%eri_mme_param
      do_svd = qs_env%mp2_env%do_svd
      eps_svd = qs_env%mp2_env%eps_svd
      potential_type = qs_env%mp2_env%potential_parameter%potential_type
      ri_metric_type = ri_metric%potential_type
      omega_pot = qs_env%mp2_env%potential_parameter%omega
 
      ! whether we need gpw integrals (plus pw stuff)
      do_gpw = (eri_method == do_eri_gpw) .OR. &
               ((potential_type == do_potential_long .OR. ri_metric_type == do_potential_long) &
                .AND. qs_env%mp2_env%eri_method == do_eri_os) &
               .OR. (ri_metric_type == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)
 
      IF (do_svd .AND. calc_forces) THEN
         cpabort("SVD not implemented for forces.!")
      END IF
 
      do_kpoints_from_gamma = qs_env%mp2_env%ri_rpa_im_time%do_kpoints_from_Gamma
      IF (do_kpoints_cubic_rpa .OR. do_kpoints_from_gamma) THEN
         CALL get_qs_env(qs_env=qs_env, &
                         kpoints=kpoints)
      END IF
      IF (do_kpoints_from_gamma) THEN
         CALL compute_kpoints(qs_env, kpoints, unit_nr)
      END IF
 
      IF (do_bse) THEN
         IF (.NOT. my_do_gw) THEN
            CALL cp_abort(__location__, "BSE calculations require prior GW calculations.")
         END IF
         IF (do_im_time) THEN
            CALL cp_abort(__location__, "BSE calculations are not implemented for low-scaling GW.")
         END IF
         ! GPW integrals have to be implemented later
         IF (eri_method == do_eri_gpw) THEN
            CALL cp_abort(__location__, &
                          "BSE calculations are not implemented for GPW integrals. "// &
                          "This is probably caused by invoking a periodic calculation. "// &
                          "Use PERIODIC NONE for BSE calculations.")
         END IF
      END IF
 
      ngroup = para_env%num_pe/para_env_sub%num_pe
 
      ! Preparations for MME method to compute ERIs
      IF (qs_env%mp2_env%eri_method .EQ. do_eri_mme) THEN
         ! cell might have changed, so we need to reset parameters
         CALL cp_eri_mme_set_params(eri_param, cell, qs_kind_set, basis_type_1="ORB", basis_type_2="RI_AUX", para_env=para_env)
      END IF
 
      CALL get_cell(cell=cell, periodic=periodic)
      ! for minimax Ewald summation, full periodicity is required
      IF (eri_method == do_eri_mme) THEN
         cpassert(periodic(1) == 1 .AND. periodic(2) == 1 .AND. periodic(3) == 1)
      END IF
 
      IF (do_svd .AND. (do_kpoints_from_gamma .OR. do_kpoints_cubic_rpa)) THEN
         cpabort("SVD with kpoints not implemented yet!")
      END IF
 
      CALL get_2c_integrals(qs_env, eri_method, eri_param, para_env, para_env_sub, mp2_memory, &
                            my_lrows, my_vrows, fm_matrix_pq, ngroup, color_sub, dimen_ri, dimen_ri_red, &
                            kpoints, my_group_l_size, my_group_l_start, my_group_l_end, &
                            gd_array, calc_pq_cond_num .AND. .NOT. do_svd, do_svd, eps_svd, &
                            qs_env%mp2_env%potential_parameter, ri_metric, &
                            fm_matrix_l_kpoints, fm_matrix_minv_l_kpoints, fm_matrix_minv, fm_matrix_minv_vtrunc_minv, &
                            do_im_time, do_kpoints_from_gamma .OR. do_kpoints_cubic_rpa, qs_env%mp2_env%mp2_gpw%eps_pgf_orb_S, &
                            qs_kind_set, sab_orb_sub, calc_forces, unit_nr)
 
      IF (unit_nr > 0) THEN
         associate(ri_metric => qs_env%mp2_env%ri_metric)
            SELECT CASE (ri_metric%potential_type)
            CASE (do_potential_coulomb)
               WRITE (unit_nr, fmt="(/T3,A,T74,A)") &
                  "RI_INFO| RI metric: ", "COULOMB"
            CASE (do_potential_short)
               WRITE (unit_nr, fmt="(T3,A,T71,A)") &
                  "RI_INFO| RI metric: ", "SHORTRANGE"
               WRITE (unit_nr, '(T3,A,T61,F20.10)') &
                  "RI_INFO| Omega:     ", ri_metric%omega
               rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
               WRITE (unit_nr, '(T3,A,T61,F20.10)') &
                  "RI_INFO| Cutoff Radius [angstrom]:     ", rc_ang
            CASE (do_potential_long)
               WRITE (unit_nr, fmt="(T3,A,T72,A)") &
                  "RI_INFO| RI metric: ", "LONGRANGE"
               WRITE (unit_nr, '(T3,A,T61,F20.10)') &
                  "RI_INFO| Omega:     ", ri_metric%omega
            CASE (do_potential_id)
               WRITE (unit_nr, fmt="(T3,A,T74,A)") &
                  "RI_INFO| RI metric: ", "OVERLAP"
            CASE (do_potential_truncated)
               WRITE (unit_nr, fmt="(T3,A,T64,A)") &
                  "RI_INFO| RI metric: ", "TRUNCATED COULOMB"
               rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
               WRITE (unit_nr, '(T3,A,T61,F20.2)') &
                  "RI_INFO| Cutoff Radius [angstrom]:     ", rc_ang
            END SELECT
         END associate
      END IF
 
      IF (calc_forces .AND. .NOT. do_im_time) THEN
         ! we need (P|Q)^(-1/2) for future use, just save it
         ! in a fully (home made) distributed way
         itmp = get_limit(dimen_ri, para_env_sub%num_pe, para_env_sub%mepos)
         lll = itmp(2) - itmp(1) + 1
         ALLOCATE (qs_env%mp2_env%ri_grad%PQ_half(lll, my_group_l_size))
         qs_env%mp2_env%ri_grad%PQ_half(:, :) = my_lrows(itmp(1):itmp(2), 1:my_group_l_size)
         IF (.NOT. compare_potential_types(qs_env%mp2_env%ri_metric, qs_env%mp2_env%potential_parameter)) THEN
            ALLOCATE (qs_env%mp2_env%ri_grad%operator_half(lll, my_group_l_size))
            qs_env%mp2_env%ri_grad%operator_half(:, :) = my_vrows(itmp(1):itmp(2), 1:my_group_l_size)
            DEALLOCATE (my_vrows)
         END IF
      END IF
 
      IF (unit_nr > 0) THEN
         WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
            "RI_INFO| Number of auxiliary basis functions:", dimen_ri, &
            "GENERAL_INFO| Number of basis functions:", nmo, &
            "GENERAL_INFO| Number of occupied orbitals:", homo(1), &
            "GENERAL_INFO| Number of virtual orbitals:", virtual(1)
         IF (do_svd) THEN
            WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
               "RI_INFO| Reduced auxiliary basis set size:", dimen_ri_red
         END IF
 
         mem_for_iak = dimen_ri*real(sum(homo*virtual), kind=dp)*8.0_dp/(1024_dp**2)
         mem_for_ijk = dimen_ri*real(sum([homo(1)]**2), kind=dp)*8.0_dp/(1024_dp**2)
         mem_for_abk = dimen_ri*real(sum([bse_lev_virt]**2), kind=dp)*8.0_dp/(1024_dp**2)
 
         IF (.NOT. do_im_time) THEN
            WRITE (unit_nr, '(T3,A,T66,F11.2,A4)') 'RI_INFO| Total memory for (ia|K) integrals:', &
               mem_for_iak, ' MiB'
            IF (my_do_gw .AND. .NOT. do_im_time) THEN
               mem_for_iak = dimen_ri*real(nmo, kind=dp)*gw_corr_lev_total*8.0_dp/(1024_dp**2)
 
               WRITE (unit_nr, '(T3,A,T66,F11.2,A4)') 'RI_INFO| Total memory for G0W0-(nm|K) integrals:', &
                  mem_for_iak, ' MiB'
            END IF
         END IF
         IF (do_bse) THEN
            WRITE (unit_nr, '(T3,A,T66,F11.2,A4)') 'RI_INFO| Total memory for (ij|K) integrals:', &
               mem_for_ijk, ' MiB'
            WRITE (unit_nr, '(T3,A,T66,F11.2,A4)') 'RI_INFO| Total memory for (ab|K) integrals:', &
               mem_for_abk, ' MiB'
         END IF
         CALL m_flush(unit_nr)
      END IF
 
      CALL para_env%sync() ! sync to see memory output
 
      ! in case we do imaginary time, we need the overlap tensor (alpha beta P) or trunc. Coulomb tensor
      IF (.NOT. do_im_time) THEN
 
         ALLOCATE (gd_b_virtual(nspins), intermed_mat(nspins))
         ALLOCATE (my_b_virtual_start(nspins), my_b_virtual_end(nspins), my_b_size(nspins))
         DO ispin = 1, nspins
 
            CALL create_intermediate_matrices(intermed_mat(ispin), mo_coeff_o(ispin)%matrix, virtual(ispin), homo(ispin), &
                                              trim(adjustl(cp_to_string(ispin))), blacs_env_sub, para_env_sub)
 
            CALL create_group_dist(gd_b_virtual(ispin), para_env_sub%num_pe, virtual(ispin))
            CALL get_group_dist(gd_b_virtual(ispin), para_env_sub%mepos, my_b_virtual_start(ispin), my_b_virtual_end(ispin), &
                                my_b_size(ispin))
 
         END DO
 
         ! in the case of G0W0, we need (K|nm), n,m may be occ or virt (m restricted to corrected levels)
         IF (my_do_gw) THEN
 
            ALLOCATE (intermed_mat_gw(nspins))
            DO ispin = 1, nspins
               CALL create_intermediate_matrices(intermed_mat_gw(ispin), mo_coeff_gw(ispin)%matrix, &
                                                 nmo, gw_corr_lev_total, &
                                                 "gw_"//trim(adjustl(cp_to_string(ispin))), &
                                                 blacs_env_sub, para_env_sub)
 
            END DO
 
            CALL create_group_dist(gd_b_all, para_env_sub%num_pe, nmo)
            CALL get_group_dist(gd_b_all, para_env_sub%mepos, my_b_all_start, my_b_all_end, my_b_all_size)
 
            IF (do_bse) THEN
               ! virt x virt matrices
               CALL create_intermediate_matrices(intermed_mat_bse_ab, mo_coeff_v_bse(1)%matrix, bse_lev_virt, bse_lev_virt, &
                                                 "bse_ab", blacs_env_sub, para_env_sub)
 
               CALL create_group_dist(gd_b_virt_bse, para_env_sub%num_pe, bse_lev_virt)
               CALL get_group_dist(gd_b_virt_bse, para_env_sub%mepos, my_b_virt_bse_start, my_b_virt_bse_end, my_b_virt_bse_size)
 
               ! occ x occ matrices
               ! We do not implement bse_lev_occ here, because the small number of occupied levels
               ! does not critically influence the memory
               CALL create_intermediate_matrices(intermed_mat_bse_ij, mo_coeff_o_bse(1)%matrix, homo(1), homo(1), &
                                                 "bse_ij", blacs_env_sub, para_env_sub)
 
               CALL create_group_dist(gd_b_occ_bse, para_env_sub%num_pe, homo(1))
               CALL get_group_dist(gd_b_occ_bse, para_env_sub%mepos, my_b_occ_bse_start, my_b_occ_bse_end, my_b_occ_bse_size)
 
            END IF
         END IF
 
         ! array that will store the (ia|K) integrals
         ALLOCATE (bib_c(nspins))
         DO ispin = 1, nspins
            ALLOCATE (bib_c(ispin)%array(my_group_l_size, my_b_size(ispin), homo(ispin)))
            bib_c(ispin)%array = 0.0_dp
         END DO
 
         ! in the case of GW, we also need (nm|K)
         IF (my_do_gw) THEN
 
            ALLOCATE (bib_c_gw(nspins))
            DO ispin = 1, nspins
               ALLOCATE (bib_c_gw(ispin)%array(my_group_l_size, my_b_all_size, gw_corr_lev_total))
               bib_c_gw(ispin)%array = 0.0_dp
            END DO
 
         END IF
 
         IF (do_bse) THEN
 
            ALLOCATE (bib_c_bse_ij(my_group_l_size, my_b_occ_bse_size, homo(1)))
            bib_c_bse_ij = 0.0_dp
 
            ALLOCATE (bib_c_bse_ab(my_group_l_size, my_b_virt_bse_size, bse_lev_virt))
            bib_c_bse_ab = 0.0_dp
 
         END IF
 
         CALL timeset(routinen//"_loop", handle2)
 
         IF (eri_method == do_eri_mme .AND. &
             (ri_metric%potential_type == do_potential_coulomb .OR. ri_metric%potential_type == do_potential_long) .OR. &
             eri_method == do_eri_os .AND. ri_metric%potential_type == do_potential_coulomb) THEN
 
            ! Add a warning for automatically generated RI_AUX basis sets
            ! Tend to be not sufficiently converged
            IF (qs_env%mp2_env%ri_aux_auto_generated) THEN
               CALL cp_warn(__location__, &
                            "At least one RI_AUX basis set was not explicitly invoked in &KIND-section. "// &
                            "Automatically RI-basis sets and ERI_METHOD OS tend to be not converged. "// &
                            "Consider specifying BASIS_SET RI_AUX explicitly with a sufficiently large basis.")
            END IF
 
            NULLIFY (mat_munu_local_l)
            ALLOCATE (mat_munu_local_l(my_group_l_size))
            DO lll = 1, my_group_l_size
               NULLIFY (mat_munu_local_l(lll)%matrix)
               ALLOCATE (mat_munu_local_l(lll)%matrix)
               CALL dbcsr_copy(mat_munu_local_l(lll)%matrix, mat_munu%matrix)
               CALL dbcsr_set(mat_munu_local_l(lll)%matrix, 0.0_dp)
            END DO
            CALL mp2_eri_3c_integrate(eri_param, ri_metric, para_env_sub, qs_env, &
                                      first_c=my_group_l_start, last_c=my_group_l_end, &
                                      mat_ab=mat_munu_local_l, &
                                      basis_type_a="ORB", basis_type_b="ORB", &
                                      basis_type_c="RI_AUX", &
                                      sab_nl=sab_orb_sub, eri_method=eri_method)
 
            DO ispin = 1, nspins
               DO lll = 1, my_group_l_size
                  CALL ao_to_mo_and_store_b(para_env_sub, mat_munu_local_l(lll), intermed_mat(ispin), &
                                            bib_c(ispin)%array(lll, :, :), &
                                            mo_coeff_o(ispin)%matrix, mo_coeff_v(ispin)%matrix, &
                                            eps_filter, &
                                            my_b_virtual_end(ispin), my_b_virtual_start(ispin))
               END DO
               CALL contract_b_l(bib_c(ispin)%array, my_lrows, gd_b_virtual(ispin)%sizes, &
                                 gd_array%sizes, qs_env%mp2_env%eri_blksize, &
                                 ngroup, color_sub, para_env, para_env_sub)
            END DO
 
            IF (my_do_gw) THEN
 
               DO ispin = 1, nspins
                  DO lll = 1, my_group_l_size
                     CALL ao_to_mo_and_store_b(para_env_sub, mat_munu_local_l(lll), intermed_mat_gw(ispin), &
                                               bib_c_gw(ispin)%array(lll, :, :), &
                                               mo_coeff_gw(ispin)%matrix, mo_coeff_all(ispin)%matrix, eps_filter, &
                                               my_b_all_end, my_b_all_start)
                  END DO
                  CALL contract_b_l(bib_c_gw(ispin)%array, my_lrows, gd_b_all%sizes, gd_array%sizes, qs_env%mp2_env%eri_blksize, &
                                    ngroup, color_sub, para_env, para_env_sub)
               END DO
            END IF
 
            IF (do_bse) THEN
 
               ! B^ab_P matrix elements for BSE
               DO lll = 1, my_group_l_size
                  CALL ao_to_mo_and_store_b(para_env_sub, mat_munu_local_l(lll), intermed_mat_bse_ab, &
                                            bib_c_bse_ab(lll, :, :), &
                                            mo_coeff_v_bse(1)%matrix, mo_coeff_v_bse(1)%matrix, eps_filter, &
                                            my_b_all_end, my_b_all_start)
               END DO
               CALL contract_b_l(bib_c_bse_ab, my_lrows, gd_b_virt_bse%sizes, gd_array%sizes, qs_env%mp2_env%eri_blksize, &
                                 ngroup, color_sub, para_env, para_env_sub)
 
               ! B^ij_P matrix elements for BSE
               DO lll = 1, my_group_l_size
                  CALL ao_to_mo_and_store_b(para_env_sub, mat_munu_local_l(lll), intermed_mat_bse_ij, &
                                            bib_c_bse_ij(lll, :, :), &
                                            mo_coeff_o(1)%matrix, mo_coeff_o(1)%matrix, eps_filter, &
                                            my_b_occ_bse_end, my_b_occ_bse_start)
               END DO
               CALL contract_b_l(bib_c_bse_ij, my_lrows, gd_b_occ_bse%sizes, gd_array%sizes, qs_env%mp2_env%eri_blksize, &
                                 ngroup, color_sub, para_env, para_env_sub)
 
            END IF
 
            DO lll = 1, my_group_l_size
               CALL dbcsr_release_p(mat_munu_local_l(lll)%matrix)
            END DO
            DEALLOCATE (mat_munu_local_l)
 
         ELSE IF (do_gpw) THEN
 
            CALL prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
                             auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_l, sab_orb_sub)
 
            DO i_counter = 1, my_group_l_size
 
               CALL mp2_eri_3c_integrate_gpw(psi_l, rho_g, atomic_kind_set, qs_kind_set, cell, dft_control, &
                                             particle_set, pw_env_sub, my_lrows(:, i_counter), poisson_env, rho_r, pot_g, &
                                             ri_metric, mat_munu, qs_env, task_list_sub)
 
               DO ispin = 1, nspins
                  CALL ao_to_mo_and_store_b(para_env_sub, mat_munu, intermed_mat(ispin), &
                                            bib_c(ispin)%array(i_counter, :, :), &
                                            mo_coeff_o(ispin)%matrix, mo_coeff_v(ispin)%matrix, eps_filter, &
                                            my_b_virtual_end(ispin), my_b_virtual_start(ispin))
 
               END DO
 
               IF (my_do_gw) THEN
                  ! transform (K|mu nu) to (K|nm), n corresponds to corrected GW levels, m is in nmo
                  DO ispin = 1, nspins
                     CALL ao_to_mo_and_store_b(para_env_sub, mat_munu, intermed_mat_gw(ispin), &
                                               bib_c_gw(ispin)%array(i_counter, :, :), &
                                               mo_coeff_gw(ispin)%matrix, mo_coeff_all(ispin)%matrix, eps_filter, &
                                               my_b_all_end, my_b_all_start)
 
                  END DO
               END IF
 
            END DO
 
            CALL cleanup_gpw(qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
                             task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_l)
         ELSE
            cpabort("Integration method not implemented!")
         END IF
 
         CALL timestop(handle2)
 
         DEALLOCATE (my_lrows)
 
         DO ispin = 1, nspins
            CALL release_intermediate_matrices(intermed_mat(ispin))
         END DO
         DEALLOCATE (intermed_mat)
 
         IF (my_do_gw) THEN
            DO ispin = 1, nspins
               CALL release_intermediate_matrices(intermed_mat_gw(ispin))
            END DO
            DEALLOCATE (intermed_mat_gw)
         END IF
 
         IF (do_bse) THEN
            CALL release_intermediate_matrices(intermed_mat_bse_ab)
            CALL release_intermediate_matrices(intermed_mat_bse_ij)
         END IF
 
         ! imag. time = low-scaling SOS-MP2, RPA, GW
      ELSE
 
         memory_info = qs_env%mp2_env%ri_rpa_im_time%memory_info
 
         ! we need 3 tensors:
         ! 1) t_3c_overl_int: 3c overlap integrals, optimized for easy access to integral blocks
         !                   (atomic blocks)
         ! 2) t_3c_O: 3c overlap integrals, optimized for contraction (split blocks)
         ! 3) t_3c_M: tensor M, optimized for contraction
 
         CALL get_qs_env(qs_env, natom=natom, nkind=nkind, dft_control=dft_control)
 
         pdims_t3c = 0
         CALL dbt_pgrid_create(para_env, pdims_t3c, pgrid_t3c_overl)
 
         ! set up basis
         ALLOCATE (sizes_ri(natom), sizes_ao(natom))
         ALLOCATE (basis_set_ri_aux(nkind), basis_set_ao(nkind))
         CALL basis_set_list_setup(basis_set_ri_aux, "RI_AUX", qs_kind_set)
         CALL get_particle_set(particle_set, qs_kind_set, nsgf=sizes_ri, basis=basis_set_ri_aux)
         CALL basis_set_list_setup(basis_set_ao, "ORB", qs_kind_set)
         CALL get_particle_set(particle_set, qs_kind_set, nsgf=sizes_ao, basis=basis_set_ao)
 
         ! make sure we use the QS%EPS_PGF_ORB
         qs_section => section_vals_get_subs_vals(qs_env%input, "DFT%QS")
         CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", n_rep_val=n_rep)
         IF (n_rep /= 0) THEN
            CALL section_vals_val_get(qs_section, "EPS_PGF_ORB", r_val=eps_pgf_orb)
         ELSE
            CALL section_vals_val_get(qs_section, "EPS_DEFAULT", r_val=eps_pgf_orb)
            eps_pgf_orb = sqrt(eps_pgf_orb)
         END IF
         eps_pgf_orb_old = dft_control%qs_control%eps_pgf_orb
 
         DO ibasis = 1, SIZE(basis_set_ao)
            orb_basis => basis_set_ao(ibasis)%gto_basis_set
            CALL init_interaction_radii_orb_basis(orb_basis, eps_pgf_orb)
            ri_basis => basis_set_ri_aux(ibasis)%gto_basis_set
            CALL init_interaction_radii_orb_basis(ri_basis, eps_pgf_orb)
         END DO
 
         cut_memory_int = qs_env%mp2_env%ri_rpa_im_time%cut_memory
         CALL create_tensor_batches(sizes_ri, cut_memory_int, starts_array_mc_int, ends_array_mc_int, &
                                    starts_array_mc_block_int, ends_array_mc_block_int)
 
         DEALLOCATE (starts_array_mc_int, ends_array_mc_int)
 
         CALL create_3c_tensor(t_3c_overl_int_template, dist_ri, dist_ao_1, dist_ao_2, pgrid_t3c_overl, &
                               sizes_ri, sizes_ao, sizes_ao, map1=[1, 2], map2=[3], &
                               name="O (RI AO | AO)")
 
         CALL get_qs_env(qs_env, nkind=nkind, particle_set=particle_set)
         CALL dbt_mp_environ_pgrid(pgrid_t3c_overl, pdims, pcoord)
         CALL mp_comm_t3c_2%create(pgrid_t3c_overl%mp_comm_2d, 3, pdims)
         CALL distribution_3d_create(dist_3d, dist_ri, dist_ao_1, dist_ao_2, &
                                     nkind, particle_set, mp_comm_t3c_2, own_comm=.true.)
         DEALLOCATE (dist_ri, dist_ao_1, dist_ao_2)
 
         CALL build_3c_neighbor_lists(nl_3c, basis_set_ri_aux, basis_set_ao, basis_set_ao, &
                                      dist_3d, ri_metric, "RPA_3c_nl", qs_env, &
                                      sym_jk=.NOT. do_kpoints_cubic_rpa, own_dist=.true.)
 
         ! init k points
         IF (do_kpoints_cubic_rpa) THEN
            ! set up new kpoint type with periodic images according to eps_grid from MP2 section
            ! instead of eps_pgf_orb from QS section
            CALL kpoint_init_cell_index(kpoints, nl_3c%jk_list, para_env, dft_control)
            IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T3,A,T75,i6)") &
               "3C_OVERLAP_INTEGRALS_INFO| Number of periodic images considered:", dft_control%nimages
 
            nimg = dft_control%nimages
         ELSE
            nimg = 1
         END IF
 
         ALLOCATE (t_3c_overl_int(nimg, nimg))
 
         DO i = 1, SIZE(t_3c_overl_int, 1)
            DO j = 1, SIZE(t_3c_overl_int, 2)
               CALL dbt_create(t_3c_overl_int_template, t_3c_overl_int(i, j))
            END DO
         END DO
 
         CALL dbt_destroy(t_3c_overl_int_template)
 
         ! split blocks to improve load balancing for tensor contraction
         min_bsize = qs_env%mp2_env%ri_rpa_im_time%min_bsize
 
         CALL pgf_block_sizes(atomic_kind_set, basis_set_ao, min_bsize, sizes_ao_split)
         CALL pgf_block_sizes(atomic_kind_set, basis_set_ri_aux, min_bsize, sizes_ri_split)
 
         pdims_t3c = 0
         CALL dbt_pgrid_create(para_env, pdims_t3c, pgrid_t3c_m)
 
         associate(cut_memory => qs_env%mp2_env%ri_rpa_im_time%cut_memory)
            CALL create_tensor_batches(sizes_ao_split, cut_memory, starts_array_mc, ends_array_mc, &
                                       starts_array_mc_block, ends_array_mc_block)
            CALL create_tensor_batches(sizes_ri_split, cut_memory, &
                                       qs_env%mp2_env%ri_rpa_im_time%starts_array_mc_RI, &
                                       qs_env%mp2_env%ri_rpa_im_time%ends_array_mc_RI, &
                                       qs_env%mp2_env%ri_rpa_im_time%starts_array_mc_block_RI, &
                                       qs_env%mp2_env%ri_rpa_im_time%ends_array_mc_block_RI)
 
         END associate
         cut_memory = qs_env%mp2_env%ri_rpa_im_time%cut_memory
 
         CALL create_3c_tensor(t_3c_m, dist_ri, dist_ao_1, dist_ao_2, pgrid_t3c_m, &
                               sizes_ri_split, sizes_ao_split, sizes_ao_split, &
                               map1=[1], map2=[2, 3], &
                               name="M (RI | AO AO)")
         DEALLOCATE (dist_ri, dist_ao_1, dist_ao_2)
         CALL dbt_pgrid_destroy(pgrid_t3c_m)
 
         ALLOCATE (t_3c_o(SIZE(t_3c_overl_int, 1), SIZE(t_3c_overl_int, 2)))
         ALLOCATE (t_3c_o_compressed(SIZE(t_3c_overl_int, 1), SIZE(t_3c_overl_int, 2), cut_memory))
         ALLOCATE (t_3c_o_ind(SIZE(t_3c_overl_int, 1), SIZE(t_3c_overl_int, 2), cut_memory))
         CALL create_3c_tensor(t_3c_o(1, 1), dist_ri, dist_ao_1, dist_ao_2, pgrid_t3c_overl, &
                               sizes_ri_split, sizes_ao_split, sizes_ao_split, &
                               map1=[1, 2], map2=[3], &
                               name="O (RI AO | AO)")
         DEALLOCATE (dist_ri, dist_ao_1, dist_ao_2)
         CALL dbt_pgrid_destroy(pgrid_t3c_overl)
 
         DO i = 1, SIZE(t_3c_o, 1)
            DO j = 1, SIZE(t_3c_o, 2)
               IF (i > 1 .OR. j > 1) CALL dbt_create(t_3c_o(1, 1), t_3c_o(i, j))
            END DO
         END DO
 
         ! build integrals in batches and copy to optimized format
         ! note: integrals are stored in terms of atomic blocks. To avoid a memory bottleneck,
         ! integrals are calculated in batches and copied to optimized format with subatomic blocks
 
         DO cm = 1, cut_memory_int
            CALL build_3c_integrals(t_3c_overl_int, &
                                    qs_env%mp2_env%ri_rpa_im_time%eps_filter/2, &
                                    qs_env, &
                                    nl_3c, &
                                    int_eps=qs_env%mp2_env%ri_rpa_im_time%eps_filter/2, &
                                    basis_i=basis_set_ri_aux, &
                                    basis_j=basis_set_ao, basis_k=basis_set_ao, &
                                    potential_parameter=ri_metric, &
                                    do_kpoints=do_kpoints_cubic_rpa, &
                                    bounds_i=[starts_array_mc_block_int(cm), ends_array_mc_block_int(cm)], desymmetrize=.false.)
            CALL timeset(routinen//"_copy_3c", handle4)
            ! copy integral tensor t_3c_overl_int to t_3c_O tensor optimized for contraction
            DO i = 1, SIZE(t_3c_overl_int, 1)
               DO j = 1, SIZE(t_3c_overl_int, 2)
 
                  CALL dbt_copy(t_3c_overl_int(i, j), t_3c_o(i, j), order=[1, 3, 2], &
                                summation=.true., move_data=.true.)
                  CALL dbt_clear(t_3c_overl_int(i, j))
                  CALL dbt_filter(t_3c_o(i, j), qs_env%mp2_env%ri_rpa_im_time%eps_filter/2)
                  ! rescaling, probably because of neighbor list
                  IF (do_kpoints_cubic_rpa .AND. cm == cut_memory_int) THEN
                     CALL dbt_scale(t_3c_o(i, j), 0.5_dp)
                  END IF
               END DO
            END DO
            CALL timestop(handle4)
         END DO
 
         DO i = 1, SIZE(t_3c_overl_int, 1)
            DO j = 1, SIZE(t_3c_overl_int, 2)
               CALL dbt_destroy(t_3c_overl_int(i, j))
            END DO
         END DO
         DEALLOCATE (t_3c_overl_int)
 
         CALL timeset(routinen//"_copy_3c", handle4)
         ! desymmetrize
         CALL dbt_create(t_3c_o(1, 1), t_3c_tmp)
         DO jcell = 1, nimg
            DO kcell = 1, jcell
               CALL dbt_copy(t_3c_o(jcell, kcell), t_3c_tmp)
               CALL dbt_copy(t_3c_tmp, t_3c_o(kcell, jcell), order=[1, 3, 2], summation=.true., move_data=.true.)
               CALL dbt_filter(t_3c_o(kcell, jcell), qs_env%mp2_env%ri_rpa_im_time%eps_filter)
            END DO
         END DO
         DO jcell = 1, nimg
            DO kcell = jcell + 1, nimg
               CALL dbt_copy(t_3c_o(jcell, kcell), t_3c_tmp)
               CALL dbt_copy(t_3c_tmp, t_3c_o(kcell, jcell), order=[1, 3, 2], summation=.false., move_data=.true.)
               CALL dbt_filter(t_3c_o(kcell, jcell), qs_env%mp2_env%ri_rpa_im_time%eps_filter)
            END DO
         END DO
 
         CALL dbt_get_info(t_3c_o(1, 1), nfull_total=bounds_3c)
         CALL get_tensor_occupancy(t_3c_o(1, 1), nze, occ)
         memory_3c = 0.0_dp
 
         bounds(:, 1) = [1, bounds_3c(1)]
         bounds(:, 3) = [1, bounds_3c(3)]
         DO i = 1, SIZE(t_3c_o, 1)
            DO j = 1, SIZE(t_3c_o, 2)
               DO i_mem = 1, cut_memory
                  bounds(:, 2) = [starts_array_mc(i_mem), ends_array_mc(i_mem)]
                  CALL dbt_copy(t_3c_o(i, j), t_3c_tmp, bounds=bounds)
 
                  CALL alloc_containers(t_3c_o_compressed(i, j, i_mem), 1)
                  CALL compress_tensor(t_3c_tmp, t_3c_o_ind(i, j, i_mem)%ind, &
                                       t_3c_o_compressed(i, j, i_mem), &
                                       qs_env%mp2_env%ri_rpa_im_time%eps_compress, memory_3c)
               END DO
               CALL dbt_clear(t_3c_o(i, j))
            END DO
         END DO
 
         CALL para_env%sum(memory_3c)
 
         compression_factor = real(nze, dp)*1.0e-06*8.0_dp/memory_3c
 
         IF (unit_nr > 0) THEN
            WRITE (unit=unit_nr, fmt="((T3,A,T66,F11.2,A4))") &
               "MEMORY_INFO| Memory for 3-center integrals (compressed):", memory_3c, ' MiB'
 
            WRITE (unit=unit_nr, fmt="((T3,A,T60,F21.2))") &
               "MEMORY_INFO| Compression factor:                  ", compression_factor
         END IF
 
         CALL dbt_destroy(t_3c_tmp)
 
         CALL timestop(handle4)
 
         DO ibasis = 1, SIZE(basis_set_ao)
            orb_basis => basis_set_ao(ibasis)%gto_basis_set
            CALL init_interaction_radii_orb_basis(orb_basis, eps_pgf_orb_old)
            ri_basis => basis_set_ri_aux(ibasis)%gto_basis_set
            CALL init_interaction_radii_orb_basis(ri_basis, eps_pgf_orb_old)
         END DO
 
         DEALLOCATE (basis_set_ri_aux, basis_set_ao)
 
         CALL neighbor_list_3c_destroy(nl_3c)
 
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE mp2_ri_gpw_compute_in
 
! **************************************************************************************************
!> \brief Contract (P|ai) = (R|P) x (R|ai)
!> \param BIb_C (R|ai)
!> \param my_Lrows (R|P)
!> \param sizes_B number of a (virtual) indices per subgroup process
!> \param sizes_L number of P / R (auxiliary) indices per subgroup
!> \param blk_size ...
!> \param ngroup how many subgroups (NG)
!> \param igroup subgroup color
!> \param mp_comm communicator
!> \param para_env_sub ...
! **************************************************************************************************
   SUBROUTINE contract_b_l(BIb_C, my_Lrows, sizes_B, sizes_L, blk_size, ngroup, igroup, mp_comm, para_env_sub)
      REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT)   :: bib_c
      REAL(kind=dp), DIMENSION(:, :), INTENT(IN)         :: my_lrows
      INTEGER, DIMENSION(:), INTENT(IN)                  :: sizes_b, sizes_l
      INTEGER, DIMENSION(2), INTENT(IN)                  :: blk_size
      INTEGER, INTENT(IN)                                :: ngroup, igroup
 
      CLASS(mp_comm_type), INTENT(IN)                    :: mp_comm
      TYPE(mp_para_env_type), INTENT(IN)                 :: para_env_sub
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'contract_B_L'
      LOGICAL, PARAMETER                                 :: debug = .false.
 
      INTEGER                                            :: check_proc, handle, i, iend, ii, ioff, &
                                                            istart, loc_a, loc_p, nblk_per_thread
      INTEGER, ALLOCATABLE, DIMENSION(:)                 :: block_ind_l_p, block_ind_l_r
      INTEGER, DIMENSION(1)                              :: dist_b_i, map_b_1, map_l_1, map_l_2, &
                                                            sizes_i
      INTEGER, DIMENSION(2)                              :: map_b_2, pdims_l
      INTEGER, DIMENSION(3)                              :: pdims_b
      LOGICAL                                            :: found
      INTEGER, DIMENSION(ngroup)                         :: dist_l_p, dist_l_r
      INTEGER, DIMENSION(para_env_sub%num_pe)            :: dist_b_a
      TYPE(dbt_distribution_type)                        :: dist_b, dist_l
      TYPE(dbt_pgrid_type)                               :: mp_comm_b, mp_comm_l
      TYPE(dbt_type)                                     :: tb_in, tb_in_split, tb_out, &
                                                            tb_out_split, tl, tl_split
 
      CALL timeset(routinen, handle)
 
      sizes_i(1) = SIZE(bib_c, 3)
 
      associate(nproc => para_env_sub%num_pe, iproc => para_env_sub%mepos, iproc_glob => mp_comm%mepos)
 
         ! local block index for R/P and a
         loc_p = igroup + 1; loc_a = iproc + 1
 
         cpassert(SIZE(sizes_l) .EQ. ngroup)
         cpassert(SIZE(sizes_b) .EQ. nproc)
         cpassert(sizes_l(loc_p) .EQ. SIZE(bib_c, 1))
         cpassert(sizes_l(loc_p) .EQ. SIZE(my_lrows, 2))
         cpassert(sizes_b(loc_a) .EQ. SIZE(bib_c, 2))
 
         ! Tensor distributions as follows:
         ! Process grid NG x Nw
         ! Each process has coordinates (np, nw)
         ! tB_in: (R|ai): R distributed (np), a distributed (nw)
         ! tB_out: (P|ai): P distributed (np), a distributed (nw)
         ! tL: (R|P): R distributed (nw), P distributed (np)
 
         ! define mappings between tensor index and matrix index:
         ! (R|ai) and (P|ai):
         map_b_1 = [1] ! index 1 (R or P) maps to 1st matrix index (np distributed)
         map_b_2 = [2, 3] ! indices 2, 3 (a, i) map to 2nd matrix index (nw distributed)
         ! (R|P):
         map_l_1 = [2] ! index 2 (P) maps to 1st matrix index (np distributed)
         map_l_2 = [1] ! index 1 (R) maps to 2nd matrix index (nw distributed)
 
         ! derive nd process grid that is compatible with distributions and 2d process grid
         ! (R|ai) / (P|ai) on process grid NG x Nw x 1
         ! (R|P) on process grid NG x Nw
         pdims_b = [ngroup, nproc, 1]
         pdims_l = [nproc, ngroup]
 
         CALL dbt_pgrid_create(mp_comm, pdims_b, mp_comm_b)
         CALL dbt_pgrid_create(mp_comm, pdims_l, mp_comm_l)
 
         ! setup distribution vectors such that distribution matches parallel data layout of BIb_C and my_Lrows
         dist_b_i = [0]
         dist_b_a = (/(i, i=0, nproc - 1)/)
         dist_l_r = (/(modulo(i, nproc), i=0, ngroup - 1)/) ! R index is replicated in my_Lrows, we impose a cyclic distribution
         dist_l_p = (/(i, i=0, ngroup - 1)/)
 
         ! create distributions and tensors
         CALL dbt_distribution_new(dist_b, mp_comm_b, dist_l_p, dist_b_a, dist_b_i)
         CALL dbt_distribution_new(dist_l, mp_comm_l, dist_l_r, dist_l_p)
 
         CALL dbt_create(tb_in, "(R|ai)", dist_b, map_b_1, map_b_2, sizes_l, sizes_b, sizes_i)
         CALL dbt_create(tb_out, "(P|ai)", dist_b, map_b_1, map_b_2, sizes_l, sizes_b, sizes_i)
         CALL dbt_create(tl, "(R|P)", dist_l, map_l_1, map_l_2, sizes_l, sizes_l)
 
         IF (debug) THEN
            ! check that tensor distribution is correct
            CALL dbt_get_stored_coordinates(tb_in, [loc_p, loc_a, 1], check_proc)
            cpassert(check_proc .EQ. iproc_glob)
         END IF
 
         ! reserve (R|ai) block
!$OMP PARALLEL DEFAULT(NONE) SHARED(tB_in,loc_P,loc_a)
         CALL dbt_reserve_blocks(tb_in, [loc_p], [loc_a], [1])
!$OMP END PARALLEL
 
         ! reserve (R|P) blocks
         ! in my_Lrows, R index is replicated. For (R|P), we distribute quadratic blocks cyclically over
         ! the processes in a subgroup.
         ! There are NG blocks, so each process holds at most NG/Nw+1 blocks.
         ALLOCATE (block_ind_l_r(ngroup/nproc + 1))
         ALLOCATE (block_ind_l_p(ngroup/nproc + 1))
         block_ind_l_r(:) = 0; block_ind_l_p(:) = 0
         ii = 0
         DO i = 1, ngroup
            CALL dbt_get_stored_coordinates(tl, [i, loc_p], check_proc)
            IF (check_proc == iproc_glob) THEN
               ii = ii + 1
               block_ind_l_r(ii) = i
               block_ind_l_p(ii) = loc_p
            END IF
         END DO
 
!TODO: Parallelize creation of block list.
!$OMP PARALLEL DEFAULT(NONE) SHARED(tL,block_ind_L_R,block_ind_L_P,ii) &
!$OMP PRIVATE(nblk_per_thread,istart,iend)
         nblk_per_thread = ii/omp_get_num_threads() + 1
         istart = omp_get_thread_num()*nblk_per_thread + 1
         iend = min(istart + nblk_per_thread, ii)
         CALL dbt_reserve_blocks(tl, block_ind_l_r(istart:iend), block_ind_l_p(istart:iend))
!$OMP END PARALLEL
 
         ! insert (R|ai) block
         CALL dbt_put_block(tb_in, [loc_p, loc_a, 1], shape(bib_c), bib_c)
 
         ! insert (R|P) blocks
         ioff = 0
         DO i = 1, ngroup
            istart = ioff + 1; iend = ioff + sizes_l(i)
            ioff = ioff + sizes_l(i)
            CALL dbt_get_stored_coordinates(tl, [i, loc_p], check_proc)
            IF (check_proc == iproc_glob) THEN
               CALL dbt_put_block(tl, [i, loc_p], [sizes_l(i), sizes_l(loc_p)], my_lrows(istart:iend, :))
            END IF
         END DO
      END associate
 
      CALL dbt_split_blocks(tb_in, tb_in_split, [blk_size(2), blk_size(1), blk_size(1)])
      CALL dbt_split_blocks(tl, tl_split, [blk_size(2), blk_size(2)])
      CALL dbt_split_blocks(tb_out, tb_out_split, [blk_size(2), blk_size(1), blk_size(1)])
 
      ! contract
      CALL dbt_contract(alpha=1.0_dp, tensor_1=tb_in_split, tensor_2=tl_split, &
                        beta=0.0_dp, tensor_3=tb_out_split, &
                        contract_1=[1], notcontract_1=[2, 3], &
                        contract_2=[1], notcontract_2=[2], &
                        map_1=[2, 3], map_2=[1], optimize_dist=.true.)
 
      ! retrieve local block of contraction result (P|ai)
      CALL dbt_copy(tb_out_split, tb_out)
 
      CALL dbt_get_block(tb_out, [loc_p, loc_a, 1], shape(bib_c), bib_c, found)
      cpassert(found)
 
      ! cleanup
      CALL dbt_destroy(tb_in)
      CALL dbt_destroy(tb_in_split)
      CALL dbt_destroy(tb_out)
      CALL dbt_destroy(tb_out_split)
      CALL dbt_destroy(tl)
      CALL dbt_destroy(tl_split)
 
      CALL dbt_distribution_destroy(dist_b)
      CALL dbt_distribution_destroy(dist_l)
 
      CALL dbt_pgrid_destroy(mp_comm_b)
      CALL dbt_pgrid_destroy(mp_comm_l)
 
      CALL timestop(handle)
 
   END SUBROUTINE contract_b_l
 
! **************************************************************************************************
!> \brief Encapsulate building of intermediate matrices matrix_ia_jnu(_beta
!>         matrix_ia_jb(_beta),fm_BIb_jb(_beta),matrix_in_jnu(for G0W0) and
!>         fm_BIb_all(for G0W0)
!> \param intermed_mat ...
!> \param mo_coeff_templ ...
!> \param size_1 ...
!> \param size_2 ...
!> \param matrix_name_2 ...
!> \param blacs_env_sub ...
!> \param para_env_sub ...
!> \author Jan Wilhelm
! **************************************************************************************************
   SUBROUTINE create_intermediate_matrices(intermed_mat, mo_coeff_templ, size_1, size_2, &
                                           matrix_name_2, blacs_env_sub, para_env_sub)
 
      TYPE(intermediate_matrix_type), INTENT(OUT)        :: intermed_mat
      TYPE(dbcsr_type), INTENT(INOUT)                    :: mo_coeff_templ
      INTEGER, INTENT(IN)                                :: size_1, size_2
      CHARACTER(LEN=*), INTENT(IN)                       :: matrix_name_2
      TYPE(cp_blacs_env_type), POINTER                   :: blacs_env_sub
      TYPE(mp_para_env_type), POINTER                    :: para_env_sub
 
      CHARACTER(LEN=*), PARAMETER :: routinen = 'create_intermediate_matrices'
 
      INTEGER                                            :: handle, ncol_local, nfullcols_total, &
                                                            nfullrows_total, nrow_local
      INTEGER, DIMENSION(:), POINTER                     :: col_indices, row_indices
      TYPE(cp_fm_struct_type), POINTER                   :: fm_struct
 
      CALL timeset(routinen, handle)
 
      ! initialize and create the matrix (K|jnu)
      CALL dbcsr_create(intermed_mat%matrix_ia_jnu, template=mo_coeff_templ)
 
      ! Allocate Sparse matrices: (K|jb)
      CALL cp_dbcsr_m_by_n_from_template(intermed_mat%matrix_ia_jb, template=mo_coeff_templ, m=size_2, n=size_1, &
                                         sym=dbcsr_type_no_symmetry)
 
      ! set all to zero in such a way that the memory is actually allocated
      CALL dbcsr_set(intermed_mat%matrix_ia_jnu, 0.0_dp)
      CALL dbcsr_set(intermed_mat%matrix_ia_jb, 0.0_dp)
 
      ! create the analogous of matrix_ia_jb in fm type
      NULLIFY (fm_struct)
      CALL dbcsr_get_info(intermed_mat%matrix_ia_jb, nfullrows_total=nfullrows_total, nfullcols_total=nfullcols_total)
      CALL cp_fm_struct_create(fm_struct, context=blacs_env_sub, nrow_global=nfullrows_total, &
                               ncol_global=nfullcols_total, para_env=para_env_sub)
      CALL cp_fm_create(intermed_mat%fm_BIb_jb, fm_struct, name="fm_BIb_jb_"//matrix_name_2)
 
      CALL copy_dbcsr_to_fm(intermed_mat%matrix_ia_jb, intermed_mat%fm_BIb_jb)
      CALL cp_fm_struct_release(fm_struct)
 
      CALL cp_fm_get_info(matrix=intermed_mat%fm_BIb_jb, &
                          nrow_local=nrow_local, &
                          ncol_local=ncol_local, &
                          row_indices=row_indices, &
                          col_indices=col_indices)
 
      intermed_mat%max_row_col_local = max(nrow_local, ncol_local)
      CALL para_env_sub%max(intermed_mat%max_row_col_local)
 
      ALLOCATE (intermed_mat%local_col_row_info(0:intermed_mat%max_row_col_local, 2))
      intermed_mat%local_col_row_info = 0
      ! 0,1 nrows
      intermed_mat%local_col_row_info(0, 1) = nrow_local
      intermed_mat%local_col_row_info(1:nrow_local, 1) = row_indices(1:nrow_local)
      ! 0,2 ncols
      intermed_mat%local_col_row_info(0, 2) = ncol_local
      intermed_mat%local_col_row_info(1:ncol_local, 2) = col_indices(1:ncol_local)
 
      intermed_mat%descr = matrix_name_2
 
      CALL timestop(handle)
 
   END SUBROUTINE create_intermediate_matrices
 
! **************************************************************************************************
!> \brief Encapsulate ERI postprocessing: AO to MO transformation and store in B matrix.
!> \param para_env ...
!> \param mat_munu ...
!> \param intermed_mat ...
!> \param BIb_jb ...
!> \param mo_coeff_o ...
!> \param mo_coeff_v ...
!> \param eps_filter ...
!> \param my_B_end ...
!> \param my_B_start ...
! **************************************************************************************************
   SUBROUTINE ao_to_mo_and_store_b(para_env, mat_munu, intermed_mat, BIb_jb, &
                                   mo_coeff_o, mo_coeff_v, eps_filter, &
                                   my_B_end, my_B_start)
      TYPE(mp_para_env_type), INTENT(IN)                 :: para_env
      TYPE(dbcsr_p_type), INTENT(IN)                     :: mat_munu
      TYPE(intermediate_matrix_type), INTENT(INOUT)      :: intermed_mat
      REAL(kind=dp), DIMENSION(:, :), INTENT(OUT)        :: bib_jb
      TYPE(dbcsr_type), POINTER                          :: mo_coeff_o, mo_coeff_v
      REAL(kind=dp), INTENT(IN)                          :: eps_filter
      INTEGER, INTENT(IN)                                :: my_b_end, my_b_start
 
      CHARACTER(LEN=*), PARAMETER :: routinen = 'ao_to_mo_and_store_B'
 
      INTEGER                                            :: handle
 
      CALL timeset(routinen//"_mult_"//trim(intermed_mat%descr), handle)
 
      CALL dbcsr_multiply("N", "N", 1.0_dp, mat_munu%matrix, mo_coeff_o, &
                          0.0_dp, intermed_mat%matrix_ia_jnu, filter_eps=eps_filter)
      CALL dbcsr_multiply("T", "N", 1.0_dp, intermed_mat%matrix_ia_jnu, mo_coeff_v, &
                          0.0_dp, intermed_mat%matrix_ia_jb, filter_eps=eps_filter)
      CALL timestop(handle)
 
      CALL timeset(routinen//"_E_Ex_"//trim(intermed_mat%descr), handle)
      CALL copy_dbcsr_to_fm(intermed_mat%matrix_ia_jb, intermed_mat%fm_BIb_jb)
 
      CALL grep_my_integrals(para_env, intermed_mat%fm_BIb_jb, bib_jb, intermed_mat%max_row_col_local, &
                             intermed_mat%local_col_row_info, &
                             my_b_end, my_b_start)
 
      CALL timestop(handle)
   END SUBROUTINE ao_to_mo_and_store_b
 
! **************************************************************************************************
!> \brief ...
!> \param intermed_mat ...
! **************************************************************************************************
   SUBROUTINE release_intermediate_matrices(intermed_mat)
      TYPE(intermediate_matrix_type), INTENT(INOUT)      :: intermed_mat
 
      CALL dbcsr_release(intermed_mat%matrix_ia_jnu)
      CALL dbcsr_release(intermed_mat%matrix_ia_jb)
      CALL cp_fm_release(intermed_mat%fm_BIb_jb)
      DEALLOCATE (intermed_mat%local_col_row_info)
 
   END SUBROUTINE
 
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param kpoints ...
!> \param unit_nr ...
! **************************************************************************************************
   SUBROUTINE compute_kpoints(qs_env, kpoints, unit_nr)
 
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(kpoint_type), POINTER                         :: kpoints
      INTEGER                                            :: unit_nr
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'compute_kpoints'
 
      INTEGER                                            :: handle, i, i_dim, ix, iy, iz, nkp, &
                                                            nkp_extra, nkp_orig
      INTEGER, DIMENSION(3)                              :: nkp_grid, nkp_grid_extra, periodic
      LOGICAL                                            :: do_extrapolate_kpoints
      TYPE(cell_type), POINTER                           :: cell
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(neighbor_list_set_p_type), DIMENSION(:), &
         POINTER                                         :: sab_orb
 
      CALL timeset(routinen, handle)
 
      NULLIFY (cell, dft_control, para_env)
      CALL get_qs_env(qs_env=qs_env, cell=cell, para_env=para_env, dft_control=dft_control, sab_orb=sab_orb)
      CALL get_cell(cell=cell, periodic=periodic)
 
      ! general because we augment a Monkhorst-Pack mesh by additional points in the BZ
      kpoints%kp_scheme = "GENERAL"
      kpoints%symmetry = .false.
      kpoints%verbose = .false.
      kpoints%full_grid = .true.
      kpoints%use_real_wfn = .false.
      kpoints%eps_geo = 1.e-6_dp
      nkp_grid(1:3) = qs_env%mp2_env%ri_rpa_im_time%kp_grid(1:3)
      do_extrapolate_kpoints = qs_env%mp2_env%ri_rpa_im_time%do_extrapolate_kpoints
 
      DO i_dim = 1, 3
         IF (periodic(i_dim) == 1) THEN
            cpassert(modulo(nkp_grid(i_dim), 2) == 0)
         END IF
         IF (periodic(i_dim) == 0) THEN
            cpassert(nkp_grid(i_dim) == 1)
         END IF
      END DO
 
      nkp_orig = nkp_grid(1)*nkp_grid(2)*nkp_grid(3)/2
 
      IF (do_extrapolate_kpoints) THEN
 
         cpassert(qs_env%mp2_env%ri_rpa_im_time%kpoint_weights_W_method == kp_weights_w_uniform)
 
         DO i_dim = 1, 3
            IF (periodic(i_dim) == 1) nkp_grid_extra(i_dim) = nkp_grid(i_dim) + 2
            IF (periodic(i_dim) == 0) nkp_grid_extra(i_dim) = 1
         END DO
 
         qs_env%mp2_env%ri_rpa_im_time%kp_grid_extra(1:3) = nkp_grid_extra(1:3)
 
         nkp_extra = nkp_grid_extra(1)*nkp_grid_extra(2)*nkp_grid_extra(3)/2
 
      ELSE
 
         nkp_grid_extra(1:3) = 0
         nkp_extra = 0
 
      END IF
 
      nkp = nkp_orig + nkp_extra
 
      qs_env%mp2_env%ri_rpa_im_time%nkp_orig = nkp_orig
      qs_env%mp2_env%ri_rpa_im_time%nkp_extra = nkp_extra
 
      ALLOCATE (kpoints%xkp(3, nkp), kpoints%wkp(nkp))
 
      kpoints%nkp_grid(1:3) = nkp_grid(1:3)
      kpoints%nkp = nkp
 
      ALLOCATE (qs_env%mp2_env%ri_rpa_im_time%wkp_V(nkp))
      IF (do_extrapolate_kpoints) THEN
         kpoints%wkp(1:nkp_orig) = 1.0_dp/real(nkp_orig, kind=dp) &
                                   /(1.0_dp - sqrt(real(nkp_extra, kind=dp)/real(nkp_orig, kind=dp)))
         kpoints%wkp(nkp_orig + 1:nkp) = 1.0_dp/real(nkp_extra, kind=dp) &
                                         /(1.0_dp - sqrt(real(nkp_orig, kind=dp)/real(nkp_extra, kind=dp)))
         qs_env%mp2_env%ri_rpa_im_time%wkp_V(1:nkp_orig) = 0.0_dp
         qs_env%mp2_env%ri_rpa_im_time%wkp_V(nkp_orig + 1:nkp) = 1.0_dp/real(nkp_extra, kind=dp)
      ELSE
         kpoints%wkp(:) = 1.0_dp/real(nkp, kind=dp)
         qs_env%mp2_env%ri_rpa_im_time%wkp_V(:) = kpoints%wkp(:)
      END IF
 
      i = 0
      DO ix = 1, nkp_grid(1)
         DO iy = 1, nkp_grid(2)
            DO iz = 1, nkp_grid(3)
 
               IF (i == nkp_orig) cycle
               i = i + 1
 
               kpoints%xkp(1, i) = real(2*ix - nkp_grid(1) - 1, kind=dp)/(2._dp*real(nkp_grid(1), kind=dp))
               kpoints%xkp(2, i) = real(2*iy - nkp_grid(2) - 1, kind=dp)/(2._dp*real(nkp_grid(2), kind=dp))
               kpoints%xkp(3, i) = real(2*iz - nkp_grid(3) - 1, kind=dp)/(2._dp*real(nkp_grid(3), kind=dp))
 
            END DO
         END DO
      END DO
 
      DO ix = 1, nkp_grid_extra(1)
         DO iy = 1, nkp_grid_extra(2)
            DO iz = 1, nkp_grid_extra(3)
 
               i = i + 1
               IF (i > nkp) cycle
 
               kpoints%xkp(1, i) = real(2*ix - nkp_grid_extra(1) - 1, kind=dp)/(2._dp*real(nkp_grid_extra(1), kind=dp))
               kpoints%xkp(2, i) = real(2*iy - nkp_grid_extra(2) - 1, kind=dp)/(2._dp*real(nkp_grid_extra(2), kind=dp))
               kpoints%xkp(3, i) = real(2*iz - nkp_grid_extra(3) - 1, kind=dp)/(2._dp*real(nkp_grid_extra(3), kind=dp))
 
            END DO
         END DO
      END DO
 
      CALL kpoint_init_cell_index(kpoints, sab_orb, para_env, dft_control)
 
      CALL set_qs_env(qs_env, kpoints=kpoints)
 
      IF (unit_nr > 0) THEN
 
         IF (do_extrapolate_kpoints) THEN
            WRITE (unit=unit_nr, fmt="(T3,A,T69,3I4)") "KPOINT_INFO| K-point mesh for V (leading to Sigma^x):", nkp_grid(1:3)
            WRITE (unit=unit_nr, fmt="(T3,A,T69)") "KPOINT_INFO| K-point extrapolation for W^c is used (W^c leads to Sigma^c):"
            WRITE (unit=unit_nr, fmt="(T3,A,T69,3I4)") "KPOINT_INFO| K-point mesh 1 for W^c:", nkp_grid(1:3)
            WRITE (unit=unit_nr, fmt="(T3,A,T69,3I4)") "KPOINT_INFO| K-point mesh 2 for W^c:", nkp_grid_extra(1:3)
         ELSE
            WRITE (unit=unit_nr, fmt="(T3,A,T69,3I4)") "KPOINT_INFO| K-point mesh for V and W:", nkp_grid(1:3)
            WRITE (unit=unit_nr, fmt="(T3,A,T75,I6)") "KPOINT_INFO| Number of kpoints for V and W:", nkp
         END IF
 
         SELECT CASE (qs_env%mp2_env%ri_rpa_im_time%kpoint_weights_W_method)
         CASE (kp_weights_w_tailored)
            WRITE (unit=unit_nr, fmt="(T3,A,T81)") &
               "KPOINT_INFO| K-point weights for W:                                   TAILORED"
         CASE (kp_weights_w_auto)
            WRITE (unit=unit_nr, fmt="(T3,A,T81)") &
               "KPOINT_INFO| K-point weights for W:                                       AUTO"
         CASE (kp_weights_w_uniform)
            WRITE (unit=unit_nr, fmt="(T3,A,T81)") &
               "KPOINT_INFO| K-point weights for W:                                    UNIFORM"
         END SELECT
 
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE compute_kpoints
 
! **************************************************************************************************
!> \brief ...
!> \param para_env_sub ...
!> \param fm_BIb_jb ...
!> \param BIb_jb ...
!> \param max_row_col_local ...
!> \param local_col_row_info ...
!> \param my_B_virtual_end ...
!> \param my_B_virtual_start ...
! **************************************************************************************************
   SUBROUTINE grep_my_integrals(para_env_sub, fm_BIb_jb, BIb_jb, max_row_col_local, &
                                local_col_row_info, &
                                my_B_virtual_end, my_B_virtual_start)
      TYPE(mp_para_env_type), INTENT(IN)                 :: para_env_sub
      TYPE(cp_fm_type), INTENT(IN)                       :: fm_bib_jb
      REAL(kind=dp), DIMENSION(:, :), INTENT(OUT)        :: bib_jb
      INTEGER, INTENT(IN)                                :: max_row_col_local
      INTEGER, ALLOCATABLE, DIMENSION(:, :), INTENT(IN)  :: local_col_row_info
      INTEGER, INTENT(IN)                                :: my_b_virtual_end, my_b_virtual_start
 
      INTEGER                                            :: i_global, iib, j_global, jjb, ncol_rec, &
                                                            nrow_rec, proc_receive, proc_send, &
                                                            proc_shift
      INTEGER, ALLOCATABLE, DIMENSION(:, :)              :: rec_col_row_info
      INTEGER, DIMENSION(:), POINTER                     :: col_indices_rec, row_indices_rec
      REAL(kind=dp), DIMENSION(:, :), POINTER            :: local_bi, rec_bi
 
      ALLOCATE (rec_col_row_info(0:max_row_col_local, 2))
 
      rec_col_row_info(:, :) = local_col_row_info
 
      nrow_rec = rec_col_row_info(0, 1)
      ncol_rec = rec_col_row_info(0, 2)
 
      ALLOCATE (row_indices_rec(nrow_rec))
      row_indices_rec = rec_col_row_info(1:nrow_rec, 1)
 
      ALLOCATE (col_indices_rec(ncol_rec))
      col_indices_rec = rec_col_row_info(1:ncol_rec, 2)
 
      ! accumulate data on BIb_jb buffer starting from myself
      DO jjb = 1, ncol_rec
         j_global = col_indices_rec(jjb)
         IF (j_global >= my_b_virtual_start .AND. j_global <= my_b_virtual_end) THEN
            DO iib = 1, nrow_rec
               i_global = row_indices_rec(iib)
               bib_jb(j_global - my_b_virtual_start + 1, i_global) = fm_bib_jb%local_data(iib, jjb)
            END DO
         END IF
      END DO
 
      DEALLOCATE (row_indices_rec)
      DEALLOCATE (col_indices_rec)
 
      IF (para_env_sub%num_pe > 1) THEN
         ALLOCATE (local_bi(nrow_rec, ncol_rec))
         local_bi(1:nrow_rec, 1:ncol_rec) = fm_bib_jb%local_data(1:nrow_rec, 1:ncol_rec)
 
         DO proc_shift = 1, para_env_sub%num_pe - 1
            proc_send = modulo(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
            proc_receive = modulo(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
 
            ! first exchange information on the local data
            rec_col_row_info = 0
            CALL para_env_sub%sendrecv(local_col_row_info, proc_send, rec_col_row_info, proc_receive)
            nrow_rec = rec_col_row_info(0, 1)
            ncol_rec = rec_col_row_info(0, 2)
 
            ALLOCATE (row_indices_rec(nrow_rec))
            row_indices_rec = rec_col_row_info(1:nrow_rec, 1)
 
            ALLOCATE (col_indices_rec(ncol_rec))
            col_indices_rec = rec_col_row_info(1:ncol_rec, 2)
 
            ALLOCATE (rec_bi(nrow_rec, ncol_rec))
            rec_bi = 0.0_dp
 
            ! then send and receive the real data
            CALL para_env_sub%sendrecv(local_bi, proc_send, rec_bi, proc_receive)
 
            ! accumulate the received data on BIb_jb buffer
            DO jjb = 1, ncol_rec
               j_global = col_indices_rec(jjb)
               IF (j_global >= my_b_virtual_start .AND. j_global <= my_b_virtual_end) THEN
                  DO iib = 1, nrow_rec
                     i_global = row_indices_rec(iib)
                     bib_jb(j_global - my_b_virtual_start + 1, i_global) = rec_bi(iib, jjb)
                  END DO
               END IF
            END DO
 
            DEALLOCATE (col_indices_rec)
            DEALLOCATE (row_indices_rec)
            DEALLOCATE (rec_bi)
         END DO
 
         DEALLOCATE (local_bi)
      END IF
 
      DEALLOCATE (rec_col_row_info)
 
   END SUBROUTINE grep_my_integrals
 
END MODULE mp2_integrals