From 85bf7788719254b82d3a0b4a39fc0f0216ef5ea4 Mon Sep 17 00:00:00 2001 From: Hans Pabst Date: Wed, 19 Nov 2025 08:34:13 +0100 Subject: [PATCH] Fixed typos and cleanup --- src/common/timings_report.F | 3 +-- src/commutator_rkinetic.F | 1 - src/gx_ac_unittest.F | 2 +- src/negf_methods.F | 8 ++++---- src/nequip_unittest.F | 2 +- 5 files changed, 7 insertions(+), 9 deletions(-) diff --git a/src/common/timings_report.F b/src/common/timings_report.F index da77368901..6bc5c2b3fa 100644 --- a/src/common/timings_report.F +++ b/src/common/timings_report.F @@ -133,8 +133,7 @@ CONTAINS ! Array collected is used as a bit field. ! It's of type integer in order to use the convenient MINLOC routine. - ALLOCATE (collected(list_size(timer_env%routine_stats))) - collected(:) = 0 + ALLOCATE (collected(list_size(timer_env%routine_stats)), SOURCE=0) DO ! does any rank have uncollected stats? diff --git a/src/commutator_rkinetic.F b/src/commutator_rkinetic.F index d095cbd586..0761da334d 100644 --- a/src/commutator_rkinetic.F +++ b/src/commutator_rkinetic.F @@ -351,4 +351,3 @@ CONTAINS END SUBROUTINE comab_opr END MODULE commutator_rkinetic - diff --git a/src/gx_ac_unittest.F b/src/gx_ac_unittest.F index 05352b009e..1da4d4827c 100644 --- a/src/gx_ac_unittest.F +++ b/src/gx_ac_unittest.F @@ -14,7 +14,7 @@ PROGRAM gx_ac_unittest #if !defined(__GREENX) ! Abort and inform that GreenX was not included in the compilation ! Ideally, this will be avoided in testing by the conditional tests - CPABORT("CP2K not compiled with GreenX link - please recompile to access GXAC.") + CPABORT("CP2K not compiled with GreenX library.") #else USE kinds, ONLY: dp USE gx_ac, ONLY: create_thiele_pade, & diff --git a/src/negf_methods.F b/src/negf_methods.F index 3d6b4d03b3..9b24071911 100644 --- a/src/negf_methods.F +++ b/src/negf_methods.F @@ -244,15 +244,15 @@ CONTAINS WRITE (log_unit, "( ' ------------------')") WRITE (log_unit, "(' From the force environment:',I16)") negf_control%contacts(icontact)%force_env_index WRITE (log_unit, "(' Number of atoms:',I27)") SIZE(negf_control%contacts(icontact)%atomlist_bulk) - IF (verbose_output) WRITE (log_unit, "(' Atoms belonging to a contact (from the entire sysem):')") + IF (verbose_output) WRITE (log_unit, "(' Atoms belonging to a contact (from the entire system):')") IF (verbose_output) WRITE (log_unit, "(16I5)") negf_control%contacts(icontact)%atomlist_bulk WRITE (log_unit, "(' Number of atoms in a primary unit cell:',I4)") SIZE(negf_env%contacts(icontact)%atomlist_cell0) - IF (verbose_output) WRITE (log_unit, "(' Atoms belonging to a primary unit cell (from the entire sysem):')") + IF (verbose_output) WRITE (log_unit, "(' Atoms belonging to a primary unit cell (from the entire system):')") IF (verbose_output) WRITE (log_unit, "(16I5)") negf_env%contacts(icontact)%atomlist_cell0 IF (verbose_output) WRITE (log_unit, "(' Direction of an electrode: ',I16)") negf_env%contacts(icontact)%direction_axis n = SIZE(negf_env%contacts(icontact)%h_00(1)%local_data, 1) WRITE (sfmt, "('(',i0,'(E15.5))')") n - WRITE (log_unit, "(' The number of atomic orbtals:',I14)") n + WRITE (log_unit, "(' The number of atomic orbitals:',I14)") n ! print the electrode Hamiltonians for check and debuging IF (debug_output) THEN DO k = 1, dft_control%nspins @@ -282,7 +282,7 @@ CONTAINS IF (verbose_output) WRITE (log_unit, "(16I5)") negf_control%atomlist_S_screening n = SIZE(negf_env%h_s(1)%local_data, 1) WRITE (sfmt, "('(',i0,'(E15.5))')") n - WRITE (log_unit, "(' The number of atomic orbtals:',I14)") n + WRITE (log_unit, "(' The number of atomic orbitals:',I14)") n ! print the full scattering region Hamiltonians for check and debuging IF (debug_output) THEN DO k = 1, dft_control%nspins diff --git a/src/nequip_unittest.F b/src/nequip_unittest.F index 148409c598..fcc4af838f 100644 --- a/src/nequip_unittest.F +++ b/src/nequip_unittest.F @@ -226,7 +226,7 @@ PROGRAM nequip_unittest CALL torch_model_release(model) DEALLOCATE (edge_index, edge_cell_shift, pos, cell, atom_types) - WRITE (*, *) "NequIP unittest was successfully :-)" + WRITE (*, *) "NequIP unittest was successful :-)" CONTAINS