Make cp_para_env_type an extension to mp_comm_type, refactoring

src/almo_scf.F

@@ -53,8 +53,7 @@ MODULE almo_scf
    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                               cp_logger_get_default_unit_nr,&
                                               cp_logger_type
-   USE cp_para_env,                     ONLY: cp_para_env_release,&
-                                              cp_para_env_retain
+   USE cp_para_env,                     ONLY: cp_para_env_release
    USE cp_para_types,                   ONLY: cp_para_env_type
    USE dbcsr_api,                       ONLY: &
         dbcsr_add, dbcsr_add_on_diag, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
@@ -195,7 +194,7 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
 
       ! define the output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -222,7 +221,7 @@ SUBROUTINE almo_scf_init(qs_env, almo_scf_env, calc_forces)
                       para_env=almo_scf_env%para_env, &
                       blacs_env=almo_scf_env%blacs_env, &
                       nelectron_spin=almo_scf_env%nelectrons_spin)
-      CALL cp_para_env_retain(almo_scf_env%para_env)
+      CALL almo_scf_env%para_env%retain()
       CALL almo_scf_env%blacs_env%retain()
 
       ! copy basic quantities
@@ -546,7 +545,7 @@ SUBROUTINE almo_scf_initial_guess(qs_env, almo_scf_env)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -784,7 +783,7 @@ SUBROUTINE almo_scf_store_extrapolation_data(almo_scf_env)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -1215,7 +1214,7 @@ SUBROUTINE almo_scf_init_ao_overlap(matrix_s, almo_scf_env)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -1280,7 +1279,7 @@ SUBROUTINE almo_scf_main(qs_env, almo_scf_env)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -1379,7 +1378,7 @@ SUBROUTINE almo_scf_delocalization(qs_env, almo_scf_env)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -1935,7 +1934,7 @@ SUBROUTINE nlmo_compactification(qs_env, almo_scf_env, matrix)
 
       ! define the output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -2681,7 +2680,7 @@ SUBROUTINE almo_scf_clean_up(almo_scf_env)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1

src/almo_scf_diis_types.F

@@ -355,7 +355,7 @@ SUBROUTINE almo_scf_diis_extrapolate(diis_env, extr_var, d_extr_var)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1

src/almo_scf_methods.F

@@ -1194,7 +1194,7 @@ SUBROUTINE almo_scf_p_blk_to_t_blk(almo_scf_env, ionic)
 
       ! get a useful unit_nr
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -2028,7 +2028,7 @@ SUBROUTINE generator_to_unitary(X, U, eps_filter)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -2695,7 +2695,7 @@ SUBROUTINE matrix_sqrt(A, Asqrt, Asqrtinv, N)
 
       ! get a useful unit_nr
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -2820,7 +2820,7 @@ SUBROUTINE pseudo_invert_matrix(A, Ainv, N, method, range1, range2, range1_thr,
 
       ! get a useful unit_nr
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -3054,7 +3054,7 @@ SUBROUTINE pseudo_matrix_power(A, Apow, power, N, range1, range1_thr, shift)
 
       ! get a useful unit_nr
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -3326,7 +3326,7 @@ SUBROUTINE xalmo_initial_guess(m_guess, m_t_in, m_t0, m_quench_t, &
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1

src/almo_scf_optimizer.F

@@ -158,7 +158,7 @@ SUBROUTINE almo_scf_block_diagonal(qs_env, almo_scf_env, optimizer)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -473,7 +473,7 @@ SUBROUTINE almo_scf_xalmo_eigensolver(qs_env, almo_scf_env, optimizer)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -911,7 +911,7 @@ SUBROUTINE almo_scf_xalmo_pcg(qs_env, almo_scf_env, optimizer, quench_t, &
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -3326,7 +3326,7 @@ SUBROUTINE harris_foulkes_correction(almo_scf_env)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -6365,7 +6365,7 @@ SUBROUTINE print_mathematica_matrix(matrix, filename)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -6826,7 +6826,7 @@ SUBROUTINE compute_xalmos_from_main_var(m_var_in, m_t_out, m_quench_t, &
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -7292,7 +7292,7 @@ SUBROUTINE compute_cg_beta(beta, numer, denom, reset_conjugator, conjugator, &
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -7498,7 +7498,7 @@ SUBROUTINE newton_grad_to_step(optimizer, m_grad, m_delta, m_s, m_ks, &
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -8357,7 +8357,7 @@ SUBROUTINE hessian_diag_apply(matrix_grad, matrix_step, matrix_S_ao, &
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -9113,7 +9113,7 @@ SUBROUTINE almo_scf_xalmo_trustr(qs_env, almo_scf_env, optimizer, quench_t, &
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1
@@ -10968,7 +10968,7 @@ SUBROUTINE wrap_up_xalmo_scf(qs_env, almo_scf_env, perturbation_in, &
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1

src/almo_scf_qs.F

@@ -882,7 +882,7 @@ SUBROUTINE almo_scf_construct_quencher(qs_env, almo_scf_env)
 
       ! get a useful output_unit
       logger => cp_get_default_logger()
-      IF (logger%para_env%ionode) THEN
+      IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          unit_nr = -1

src/bse.F

@@ -163,7 +163,7 @@ SUBROUTINE compute_BZ(BZ, Z_vectors, B_iaQ_bse_local, B_bar_iaQ_bse_local, &
       END DO
 
       ! we make the sum over all RI basis functions
-      CALL para_env%group%sum(BZ)
+      CALL para_env%sum(BZ)
 
    END SUBROUTINE
 
@@ -224,7 +224,7 @@ SUBROUTINE compute_AZ(AZ, Z_vectors, B_iaQ_bse_local, B_bar_ijQ_bse_local, B_abQ
       END DO
 
       ! we make the sum over all RI basis functions
-      CALL para_env%group%sum(AZ)
+      CALL para_env%sum(AZ)
 
       ! add (e_a-e_i)*Z_ia
       DO i_occ = 1, homo
@@ -548,7 +548,7 @@ SUBROUTINE allocate_and_fill_local_array(B_local, fm_mat_S, gd_array, &
 
          END DO
 
-         CALL para_env%group%alltoall(num_entries_send, num_entries_rec, 1)
+         CALL para_env%alltoall(num_entries_send, num_entries_rec, 1)
 
          ALLOCATE (buffer_rec(0:para_env%num_pe - 1))
          ALLOCATE (buffer_send(0:para_env%num_pe - 1))

src/colvar_methods.F

@@ -2205,29 +2205,29 @@ SUBROUTINE u_colvar(colvar, force_env)
                natom_iforce = SIZE(particles(iforce_eval)%list%els)
 
                ! Only the rank 0 process collect info for each computation
-               IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%ionode) THEN
+               IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
                   glob_natoms(iforce_eval) = natom_iforce
                END IF
             END DO
 
             ! Handling Parallel execution
-            CALL force_env%para_env%group%sync()
-            CALL force_env%para_env%group%sum(glob_natoms)
+            CALL force_env%para_env%sync()
+            CALL force_env%para_env%sum(glob_natoms)
 
             ! Transfer forces
             DO iforce_eval = 1, nforce_eval
                ALLOCATE (global_forces(iforce_eval)%forces(3, glob_natoms(iforce_eval)))
                global_forces(iforce_eval)%forces = 0.0_dp
                IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN
-                  IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%ionode) THEN
+                  IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
                      ! Forces
                      DO iparticle = 1, glob_natoms(iforce_eval)
                         global_forces(iforce_eval)%forces(:, iparticle) = &
                            particles(iforce_eval)%list%els(iparticle)%f
                      END DO
                   END IF
                END IF
-               CALL force_env%para_env%group%sum(global_forces(iforce_eval)%forces)
+               CALL force_env%para_env%sum(global_forces(iforce_eval)%forces)
             END DO
 
             wrk_section => colvar%u_param%mixed_energy_section

src/colvar_utils.F

@@ -261,9 +261,9 @@ SUBROUTINE eval_colvar(force_env, coords, cvalues, Bmatrix, MassI, Amatrix)
                END IF
             END DO
          END DO MOL
-         CALL force_env%para_env%group%sum(n_tot)
-         CALL force_env%para_env%group%sum(cvalues)
-         IF (PRESENT(Bmatrix)) CALL force_env%para_env%group%sum(Bmatrix)
+         CALL force_env%para_env%sum(n_tot)
+         CALL force_env%para_env%sum(cvalues)
+         IF (PRESENT(Bmatrix)) CALL force_env%para_env%sum(Bmatrix)
       END IF
       offset = n_tot
       ! Intermolecular Colvars

src/common/cp_log_handling.F

@@ -383,7 +383,7 @@ SUBROUTINE cp_logger_create(logger, para_env, print_level, &
       END IF
 
       IF (logger%default_local_unit_nr == -1) THEN
-         IF (logger%para_env%ionode) THEN
+         IF (logger%para_env%is_source()) THEN
             logger%default_local_unit_nr = logger%default_global_unit_nr
             logger%close_local_unit_on_dealloc = .FALSE.
          END IF
@@ -598,7 +598,7 @@ RECURSIVE FUNCTION cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
       IF (PRESENT(skip_not_ionode)) skip = skip_not_ionode
       IF (.NOT. loc) THEN
          IF (lggr%default_global_unit_nr <= 0) THEN
-            IF (lggr%para_env%ionode) THEN
+            IF (lggr%para_env%is_source()) THEN
                CALL cp_logger_generate_filename(lggr, filename, lggr%global_filename, &
                                                 ".out", local=.FALSE.)
                CALL open_file(TRIM(filename), file_status="unknown", &
@@ -620,7 +620,7 @@ RECURSIVE FUNCTION cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
                CALL m_hostnm(host_name)
                PRINT *, " *** Error trying to WRITE to the local logger ***"
                PRINT *, " *** MPI_id           = ", lggr%para_env%mepos
-               PRINT *, " *** MPI_Communicator = ", lggr%para_env%group%get_handle()
+               PRINT *, " *** MPI_Communicator = ", lggr%para_env%get_handle()
                PRINT *, " *** PID              = ", pid
                PRINT *, " *** Hostname         = "//TRIM(host_name)
                CALL print_stack(default_output_unit)
@@ -639,7 +639,7 @@ RECURSIVE FUNCTION cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
                            unit_number=lggr%default_local_unit_nr)
             WRITE (UNIT=lggr%default_local_unit_nr, FMT='(/,T2,A,I0,A,I0,A)', IOSTAT=iostat) &
                '*** Local logger file of MPI task ', lggr%para_env%mepos, &
-               ' in communicator ', lggr%para_env%group%get_handle(), ' ***'
+               ' in communicator ', lggr%para_env%get_handle(), ' ***'
             IF (iostat == 0) THEN
                CALL m_getpid(pid)
                CALL m_hostnm(host_name)
@@ -653,7 +653,7 @@ RECURSIVE FUNCTION cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
                CALL m_hostnm(host_name)
                PRINT *, " *** Error trying to WRITE to the local logger ***"
                PRINT *, " *** MPI_id           = ", lggr%para_env%mepos
-               PRINT *, " *** MPI_Communicator = ", lggr%para_env%group%get_handle()
+               PRINT *, " *** MPI_Communicator = ", lggr%para_env%get_handle()
                PRINT *, " *** PID              = ", pid
                PRINT *, " *** Hostname         = "//TRIM(host_name)
                CALL print_stack(default_output_unit)
@@ -688,7 +688,7 @@ SUBROUTINE my_cp_para_env_release(para_env)
          para_env%ref_count = para_env%ref_count - 1
          IF (para_env%ref_count < 1) THEN
             IF (para_env%owns_group) THEN
-               CALL para_env%group%free()
+               CALL para_env%free()
             END IF
             DEALLOCATE (para_env)
          END IF