comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 14:15:19 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Fixed typos and cleanup

Browse source
This commit is contained in:
Hans Pabst 2025-11-19 08:34:13 +01:00
parent a0e5e5e395
commit 85bf778871
5 changed files with 7 additions and 9 deletions
Download patch file Download diff file Expand all files Collapse all files

3
src/common/timings_report.F
View file

@ -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?

1
src/commutator_rkinetic.F
View file

@ -351,4 +351,3 @@ CONTAINS
END SUBROUTINE comab_opr
END MODULE commutator_rkinetic

2
src/gx_ac_unittest.F
View file

@ -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, &

8
src/negf_methods.F
View file

@ -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

2
src/nequip_unittest.F
View file

@ -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