mirror of https://gitlab.com/QEF/q-e.git
fix-cp with the new-new schema
all checks passed with ifort 19
This commit is contained in:
parent
f7230d304a
commit
3b0b595b7d
|
@ -760,7 +760,7 @@ MODULE cp_restart_new
|
|||
|
||||
ALLOCATE ( tau_(3,nat), ityp_(nat) )
|
||||
CALL qexsd_copy_atomic_structure (output_obj%atomic_structure, nsp, &
|
||||
atm, nat_, tau_, ityp_, alat_, a1_, a2_, a3_, ibrav_ )
|
||||
atm, nat_, tau_, ityp_, alat_, a1_, a2_, a3_, ibrav_, int_dum )
|
||||
IF ( nat_ /= nat ) CALL errore ('cp_readfile', 'wrong nat read', 1)
|
||||
!
|
||||
CALL recips( a1_, a2_, a3_, b1, b2, b3 )
|
||||
|
@ -802,7 +802,7 @@ MODULE cp_restart_new
|
|||
nbnd_ = nupdwn(1)
|
||||
ALLOCATE( occ_(nbnd_, nspin), et_(nbnd_, nspin) )
|
||||
CALL qexsd_copy_band_structure( output_obj%band_structure, lsda_, &
|
||||
nk_, isk_, natomwfc, nbnd, nbnd_up, nbnd_dw, nelec_, xk, &
|
||||
nk_, isk_, nbnd, nbnd_up, nbnd_dw, nelec_, xk, &
|
||||
wk_, occ_, ef, ef_up, ef_dw, et_ )
|
||||
! FIXME: in the call, the same array is passed as both occ0 and occm!
|
||||
DO iss = 1, nspin
|
||||
|
@ -1479,6 +1479,7 @@ MODULE cp_restart_new
|
|||
REAL(DP) :: a1_(3), a2_(3), a3_(3)
|
||||
REAL(DP) :: b1_(3), b2_(3), b3_(3)
|
||||
REAL(DP), ALLOCATABLE :: tau_(:,:)
|
||||
INTEGER :: natomwfc_
|
||||
CHARACTER(LEN=6) :: atm_(ntypx)
|
||||
TYPE(output_type) :: output_obj
|
||||
TYPE(Node),POINTER :: root, simpleNode, timestepsNode, cellNode, stepNode
|
||||
|
@ -1560,7 +1561,7 @@ MODULE cp_restart_new
|
|||
CALL qes_read(simpleNode, output_obj)
|
||||
!
|
||||
CALL qexsd_copy_atomic_structure (output_obj%atomic_structure, nsp_, &
|
||||
atm_, nat_, tau_, ityp_, alat_, a1_, a2_, a3_, ibrav_ )
|
||||
atm_, nat_, tau_, ityp_, alat_, a1_, a2_, a3_, ibrav_ , natomwfc_)
|
||||
IF ( nat_ /= nat ) CALL errore ('cp_readfile', 'wrong nat read', 1)
|
||||
CALL qes_reset (output_obj)
|
||||
!
|
||||
|
|
|
@ -55,7 +55,7 @@ PROGRAM cp_postproc
|
|||
INTEGER :: ios, ndr, ierr
|
||||
INTEGER, ALLOCATABLE :: n_atomic(:)
|
||||
REAL(DP) :: atinv(3,3)
|
||||
INTEGER :: i, j, k, n, ix, iy, iz
|
||||
INTEGER :: i, j, k, n, ix, iy, iz, int_dum
|
||||
|
||||
REAL(DP) :: euler(6)
|
||||
|
||||
|
@ -150,7 +150,7 @@ PROGRAM cp_postproc
|
|||
END IF
|
||||
!
|
||||
CALL qexsd_copy_atomic_structure (output_obj%atomic_structure, nsp, &
|
||||
atm, nat, tau, ityp, alat, at(:,1), at(:,2), at(:,3), ibrav )
|
||||
atm, nat, tau, ityp, alat, at(:,1), at(:,2), at(:,3), ibrav, int_dum)
|
||||
!
|
||||
! End of reading from data file
|
||||
!
|
||||
|
|
|
@ -149,7 +149,6 @@ CONTAINS
|
|||
IF ( atomic_structure%num_of_atomic_wfc_ispresent ) THEN
|
||||
natomwfc = atomic_structure%num_of_atomic_wfc
|
||||
ELSE
|
||||
call infomsg ("qexsd_copy:natomwfc not read","xml change for pw >=7.3.1")
|
||||
natomwfc = 0
|
||||
END IF
|
||||
alat = atomic_structure%alat
|
||||
|
|
Loading…
Reference in New Issue