Break IF, Fortran doesn't support shortcut

cp2k · Sep 10, 2021 · ca5cdc8 · ca5cdc8
1 parent cc47dde
commit ca5cdc8
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Showing 2 changed files with 28 additions and 19 deletions.
diff --git a/src/tmc/tmc_setup.F b/src/tmc/tmc_setup.F
@@ -109,7 +109,7 @@ SUBROUTINE do_tmc(input_declaration, root_section, para_env, globenv)
 
       INTEGER                                            :: bcast_output_unit, handle, i, ierr, &
                                                             output_unit
-      LOGICAL                                            :: success
+      LOGICAL                                            :: init_rng, success
       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: init_rng_seed
       TYPE(cp_logger_type), POINTER                      :: logger, logger_sub
       TYPE(section_vals_type), POINTER                   :: tmc_ana_section
@@ -166,23 +166,27 @@ SUBROUTINE do_tmc(input_declaration, root_section, para_env, globenv)
          !CALL init_move_types(tmc_params=tmc_env%params)
 
          ! init random number generator: use determistic random numbers
-         IF (tmc_env%tmc_comp_set%group_nr .EQ. 0 .AND. &
-             tmc_env%m_env%rnd_init .GT. 0) THEN
-            ALLOCATE (init_rng_seed(3, 2))
-            init_rng_seed(:, :) = &
-               RESHAPE((/tmc_env%m_env%rnd_init*42.0_dp, &
-                         tmc_env%m_env%rnd_init*54.0_dp, &
-                         tmc_env%m_env%rnd_init*63.0_dp, &
-                         tmc_env%m_env%rnd_init*98.0_dp, &
-                         tmc_env%m_env%rnd_init*10.0_dp, &
-                         tmc_env%m_env%rnd_init*2.0_dp/), &
-                       (/3, 2/))
-            tmc_env%rng_stream = rng_stream_type( &
-                                 name="TMC_deterministic_rng_stream", &
-                                 seed=init_rng_seed(:, :), &
-                                 distribution_type=UNIFORM)
-            DEALLOCATE (init_rng_seed)
-         ELSE
+         init_rng = .TRUE.
+         IF (tmc_env%tmc_comp_set%group_nr .EQ. 0) THEN
+            IF (tmc_env%m_env%rnd_init .GT. 0) THEN
+               init_rng = .FALSE.
+               ALLOCATE (init_rng_seed(3, 2))
+               init_rng_seed(:, :) = &
+                  RESHAPE((/tmc_env%m_env%rnd_init*42.0_dp, &
+                            tmc_env%m_env%rnd_init*54.0_dp, &
+                            tmc_env%m_env%rnd_init*63.0_dp, &
+                            tmc_env%m_env%rnd_init*98.0_dp, &
+                            tmc_env%m_env%rnd_init*10.0_dp, &
+                            tmc_env%m_env%rnd_init*2.0_dp/), &
+                          (/3, 2/))
+               tmc_env%rng_stream = rng_stream_type( &
+                                    name="TMC_deterministic_rng_stream", &
+                                    seed=init_rng_seed(:, :), &
+                                    distribution_type=UNIFORM)
+               DEALLOCATE (init_rng_seed)
+            ENDIF
+         ENDIF
+         IF (init_rng) THEN
             tmc_env%rng_stream = rng_stream_type( &
                                  name="TMC_rng_stream", &
                                  distribution_type=UNIFORM)

diff --git a/tools/diff_cp2k.py b/tools/diff_cp2k.py
@@ -72,6 +72,7 @@
 import os
 import imp
 
+
 def read_file(filename, field, special_keys, stats_keys):
     try:
         nline = 0
@@ -129,6 +130,7 @@ def read_file(filename, field, special_keys, stats_keys):
         print("Exit")
         sys.exit(-1)
 
+
 def print_value(ref, value, show_comp):
     if ref > 0:
         comp = (value - ref) / ref * 100
@@ -147,10 +149,12 @@ def print_value(ref, value, show_comp):
     else:
         sys.stdout.write(color + "%10.3f" % value + endc)
 
+
 #################
 # Main function #
 #################
 
+
 def main():
     parser = argparse.ArgumentParser(description="Comparison of CP2K output timings.")
     parser.add_argument("file_lists", nargs="+", help="list of files")
@@ -271,7 +275,7 @@ def main():
     color = "\033[0m"
     endc = "\033[0m"
     for filename in args.file_lists:
-        if len(files[filename][1]) > 0 and ref !=0:
+        if len(files[filename][1]) > 0 and ref != 0:
             comp = (float(files[filename][1]) - ref) / ref
             if abs(comp) > 1e-14:
                 color = "\033[91m"
@@ -330,5 +334,6 @@ def main():
 
     print("")
 
+
 # ===============================================================================
 main()