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Use para_env instead of MPI in gw_large_cell_gamma_ri_rs.F (#5159)

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Ole Schütt 2026-05-09 16:16:21 +02:00 • committed by GitHub
parent cd80f14804
commit b84f141a34
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1 changed files with 7 additions and 16 deletions
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23
src/gw_large_cell_gamma_ri_rs.F
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@ -47,9 +47,6 @@ MODULE gw_large_cell_Gamma_ri_rs
USE machine, ONLY: m_walltime
USE message_passing, ONLY: mp_para_env_type
USE mp2_ri_2c, ONLY: RI_2c_integral_mat
USE mpi, ONLY: MPI_COMM_RANK,&
MPI_COMM_SIZE,&
MPI_COMM_WORLD
USE orbital_pointers, ONLY: indco,&
ncoset
USE particle_types, ONLY: particle_type
@ -355,8 +352,8 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'atomic_basis_at_grid_point'
INTEGER :: c_size, chunk_size, dimen_ORB, handle, i, i_blk, iatom, ierr, mpi_rank, natom, &
npcol, nprow, num_grid_chunks, num_procs, r_end, r_start, total_grid_npts
INTEGER :: c_size, chunk_size, dimen_ORB, handle, i, i_blk, iatom, natom, npcol, nprow, &
num_grid_chunks, r_end, r_start, total_grid_npts
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf
INTEGER, DIMENSION(:), POINTER :: c_blk_sizes, col_dist, col_dist_ks, &
r_blk_sizes, row_dist, row_dist_ks
@ -375,9 +372,6 @@ CONTAINS
! Right now using 256
chunk_size = bs_env%ri_rs%chunk_size_dbcsr
CALL MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr)
CALL MPI_COMM_SIZE(MPI_COMM_WORLD, num_procs, ierr)
! Extract environment variables
CALL get_qs_env(qs_env, cell=cell, atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set, particle_set=particle_set, &
@ -439,7 +433,7 @@ CONTAINS
! 2. STREAM DATA DIRECTLY INTO SPARSE MATRIX
! =========================================================================
! Iterate over the atoms assigned to this specific MPI rank
DO iatom = mpi_rank + 1, natom, num_procs
DO iatom = para_env%mepos + 1, natom, para_env%num_pe
c_size = c_blk_sizes(iatom)
@ -618,9 +612,9 @@ CONTAINS
routineN = 'compute_coeff_Z_lP'
INTEGER :: atom_P, chunk_size, col, current_chunk_size, global_i, global_j, group_handle, &
handle, i, i_blk, ierr, info, istart_ao, j, j_ri, l, loc_idx, max_ao_size, max_loc_ri, &
mpi_rank, n_ao_total, n_grid_total, n_loc_ri, n_local_grid, natom, num_grid_chunks, &
num_procs, r_end, r_start, row
handle, i, i_blk, info, istart_ao, j, j_ri, l, loc_idx, max_ao_size, max_loc_ri, &
n_ao_total, n_grid_total, n_loc_ri, n_local_grid, natom, num_grid_chunks, r_end, r_start, &
row
INTEGER, ALLOCATABLE, DIMENSION(:) :: local_grid_idx, map_global_to_local, &
row_offset
INTEGER, DIMENSION(:), POINTER :: col_dist_phi, col_dist_ri, r_blk_sizes, &
@ -647,9 +641,6 @@ CONTAINS
t1 = m_walltime()
CALL MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr)
CALL MPI_COMM_SIZE(MPI_COMM_WORLD, num_procs, ierr)
CALL get_qs_env(qs_env, para_env=para_env, particle_set=particle_set, input=input)
natom = SIZE(bs_env%i_RI_start_from_atom)
@ -737,7 +728,7 @@ CONTAINS
! 3. MPI LOOP OVER ATOMS (Fully independent, no MPI barriers inside)
! This distributes the N_atoms among the available MPI processors.
! =========================================================================
DO atom_P = mpi_rank + 1, natom, num_procs
DO atom_P = para_env%mepos + 1, natom, para_env%num_pe
n_loc_ri = ri_blk_sizes(atom_P)
pos_P(:) = particle_set(atom_P)%r(:)