after make pretty

cp2k · Dec 5, 2018 · cfe5af2 · cfe5af2
1 parent ebf37dd
commit cfe5af2
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Showing 6 changed files with 8 additions and 11 deletions.
diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F
@@ -368,9 +368,7 @@ SUBROUTINE read_dft_control(dft_control, dft_section)
       CALL section_vals_get(tmp_section, n_repetition=nrep, explicit=is_present)
       IF (is_present) THEN
          ALLOCATE (dft_control%efield_fields(nrep))
-!         DO i = 1, nrep
-            CALL read_efield_sections(dft_control, tmp_section)
-!         END DO
+         CALL read_efield_sections(dft_control, tmp_section)
          IF (do_rtp) THEN
             dft_control%apply_efield_field = .TRUE.
          ELSE

diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -5094,7 +5094,7 @@ SUBROUTINE create_scf_section(section)
 
       CALL keyword_create(keyword, name="NOTCONV_STOPALL", &
                           description="If true, it stops higher level of iteration when SCF does not converge", &
-                          usage="NOTCONV_STOPALL logical_value", default_l_val=.false.,lone_keyword_l_val=.TRUE.)
+                          usage="NOTCONV_STOPALL logical_value", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 

diff --git a/src/motion/md_run.F b/src/motion/md_run.F
@@ -459,8 +459,7 @@ SUBROUTINE qs_mol_dyn_low(md_env, md_section, motion_section, force_env, globenv
          END IF
          IF (ehrenfest_md) force_env%qs_env%rtp%istep = istep
 
-!         CALL cp_iterate(logger%iter_info, last=(istep == simpar%nsteps), iter_nr=itimes)
-         IF(.NOT. logger%iter_info%last_iter(logger%iter_info%n_rlevel)) THEN
+         IF (.NOT. logger%iter_info%last_iter(logger%iter_info%n_rlevel)) THEN
             CALL cp_iterate(logger%iter_info, last=(istep == simpar%nsteps), iter_nr=itimes)
          ELSE
             CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=itimes)
@@ -501,7 +500,7 @@ SUBROUTINE qs_mol_dyn_low(md_env, md_section, motion_section, force_env, globenv
          CALL external_control(should_stop, "MD", globenv=globenv)
 
          !check if upper bound of total steps has been reached
-         IF(.NOT. (istep == simpar%nsteps) .AND. logger%iter_info%last_iter(logger%iter_info%n_rlevel))  should_stop = .TRUE.
+         IF (.NOT. (istep == simpar%nsteps) .AND. logger%iter_info%last_iter(logger%iter_info%n_rlevel)) should_stop = .TRUE.
          IF (itimes >= simpar%max_steps) should_stop = .TRUE.
 
          ! call external hook e.g. from global optimization

diff --git a/src/motion/reftraj_types.F b/src/motion/reftraj_types.F
@@ -118,7 +118,7 @@ SUBROUTINE create_reftraj(reftraj, reftraj_section, para_env)
       CALL section_vals_val_get(reftraj_section, "STRIDE", i_val=reftraj%info%stride)
       CALL section_vals_val_get(reftraj_section, "EVAL_ENERGY_FORCES", l_val=reftraj%info%eval_ef)
       CALL section_vals_val_get(reftraj_section, "EVAL_FORCES", l_val=reftraj%info%eval_forces)
-      IF(reftraj%info%eval_forces) reftraj%info%eval_ef = .TRUE. 
+      IF (reftraj%info%eval_forces) reftraj%info%eval_ef = .TRUE.
 
       CALL section_vals_val_get(reftraj_section, "MSD%_SECTION_PARAMETERS_", &
                                 l_val=reftraj%info%msd)

diff --git a/src/qs_scf.F b/src/qs_scf.F
@@ -542,8 +542,8 @@ SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop)
       IF (.NOT. converged) CPWARN("SCF run NOT converged")
 
       IF (.NOT. converged .AND. scf_control%stop_higher_iter_level) THEN
-        logger%iter_info%last_iter(logger%iter_info%n_rlevel-1) = .TRUE.
-        CPWARN("MD iteration also stops")
+         logger%iter_info%last_iter(logger%iter_info%n_rlevel-1) = .TRUE.
+         CPWARN("MD iteration also stops")
       END IF
 
       ! if needed copy mo_coeff dbcsr->fm for later use in post_scf!fm->dbcsr

diff --git a/tests/QS/regtest-kg/TEST_FILES b/tests/QS/regtest-kg/TEST_FILES
@@ -26,5 +26,5 @@ H2_H2O_ecprim.inp                                     66      1e-10
 H2-none.inp                                           11      7e-07             -3.359680469888914
 H2_H2O-vdW.inp                                        11      1e-10            -18.149003390914348
 H2_H2O-lri.inp                                        72      3e-02                     0.00011458
-H2_H2O-kglri.inp                                      11      3e-02             -18.315742994162203
+H2_H2O-kglri.inp                                      11      3e-02            -18.315742994162203
 #EOF