diff --git a/PW/src/pwcom.f90 b/PW/src/pwcom.f90 index 6f2f1209e..3f7b9aea9 100644 --- a/PW/src/pwcom.f90 +++ b/PW/src/pwcom.f90 @@ -17,11 +17,11 @@ MODULE klist ! SAVE ! - !FIXME !TODO variables as igk_k, mill, g and others persist in the device memory - for the whole duration of the run, their allocation in the device should be + !FIXME !TODO variables as igk_k, mill, g and others persist in the device memory + ! for the whole duration of the run, their allocation in the device should be ! done using !$acc declare create () instead of using !$acc enter/exit data create/delete(). - ! - CHARACTER (LEN=32) :: smearing + ! + CHARACTER (LEN=32) :: smearing !! smearing type REAL(DP) :: xk(3,npk) !! coordinates of k points @@ -115,7 +115,7 @@ CONTAINS ! END SUBROUTINE init_igk ! - SUBROUTINE deallocate_igk( ) + SUBROUTINE deallocate_igk( ) ! IF (ALLOCATED(ngk)) DEALLOCATE( ngk ) ! @@ -216,7 +216,7 @@ MODULE rap_point_group_so COMPLEX(DP) :: d_spin(2,2,48) !! the rotation in spin space ! - CHARACTER(len=15) :: name_rap_so(12) + CHARACTER(len=15) :: name_rap_so(12) !! the name of the representation CHARACTER(len=5) :: name_class_so(24) !! the name of the class @@ -299,7 +299,7 @@ MODULE wvfct !! the weight of each k point and band REAL(DP), ALLOCATABLE :: g2kin(:) !! kinetic energy - INTEGER, ALLOCATABLE :: btype(:,:) + INTEGER, ALLOCATABLE :: btype(:,:) !! one if the corresponding state has to be !! converged to full accuracy, zero otherwise #if defined(__CUDA) @@ -371,7 +371,7 @@ MODULE force_mod !! the force on each atom REAL(DP) :: sumfor !! norm of the gradient (forces) - REAL(DP) :: sigma(3,3) + REAL(DP) :: sigma(3,3) !! the stress acting on the system LOGICAL :: lforce !! if .TRUE. compute the forces @@ -475,9 +475,9 @@ MODULE spin_orb ! SAVE LOGICAL :: lforcet - !! if .TRUE. apply Force Theorem to calculate MAE + !! if .TRUE. apply Force Theorem to calculate MAE LOGICAL :: starting_spin_angle - !! if .TRUE. the initial wavefunctions are spin-angle functions. + !! if .TRUE. the initial wavefunctions are spin-angle functions. LOGICAL :: domag !! if .TRUE. magnetization is computed !