Commit 81b8e395 authored by Matthias Redies's avatar Matthias Redies

remove uninitialized valgrind problem.

parent 5488ec3e
......@@ -13,7 +13,7 @@ MODULE m_types_sym
!> Type to contain the symmetry information
TYPE,EXTENDS(t_fleurinput_base):: t_sym
!No of sym ops
INTEGER ::nop
INTEGER :: nop = -1
!Rot-matrices (3,3,nop)
INTEGER, ALLOCATABLE::mrot(:, :, :)
!translation vectors (3,nop)
......@@ -46,7 +46,7 @@ MODULE m_types_sym
INTEGER, ALLOCATABLE::ntypsy(:)
!atom mapped to by inversion (nat
INTEGER, ALLOCATABLE ::invsat(:)
!
! Hybrid specific stuff TODO
!
......@@ -94,16 +94,16 @@ CONTAINS
CALL mpi_bc(this%ngopr,rank,mpi_comm)
call mpi_bc(this%ntypsy,rank,mpi_comm)
end subroutine mpi_bc_sym
SUBROUTINE read_xml_sym(this,xml)
USE m_types_xml
USE m_calculator
CLASS(t_sym),INTENT(inout):: this
TYPE(t_xml),INTENT(IN) :: xml
INTEGER:: number_sets,n
CHARACTER(len=200)::str,path,path2
this%nop = xml%GetNumberOfNodes('/fleurInput/calculationSetup/symmetryOperations/symOp')
......@@ -112,7 +112,7 @@ CONTAINS
ALLOCATE(this%tau(3,this%nop))
IF (this%nop<1) CALL judft_error("No symmetries in inp.xml")
DO n=1,this%nop
WRITE(path,"(a,i0,a)") '/fleurInput/calculationSetup/symmetryOperations/symOp[',n,']'
str=xml%GetAttributeValue(TRIM(path)//'/row-1')
......@@ -123,7 +123,7 @@ CONTAINS
READ(str,*) this%mrot(3,:,n),this%tau(3,n)
ENDDO
END SUBROUTINE read_xml_sym
SUBROUTINE print_xml(sym,fh,filename)
CLASS(t_sym),INTENT(IN) :: sym
......@@ -133,7 +133,7 @@ CONTAINS
INTEGER::i
IF (PRESENT(filename)) OPEN(fh,file=filename,status='replace',action='write')
WRITE(fh,'(a)') ' <symmetryOperations>'
DO i = 1, sym%nop
WRITE(fh,'(a)') ' <symOp>'
......@@ -159,7 +159,7 @@ CONTAINS
CLASS(t_sym),INTENT(INOUT):: sym
TYPE(t_cell),INTENT(IN) :: cell
LOGICAL,INTENT(IN) :: film
INTEGER :: invsop, zrfsop, invs2op, magicinv,n,i,j,nn
......@@ -176,7 +176,7 @@ CONTAINS
ALLOCATE ( sym%invtab(sym%nop),sym%multab(sym%nop,sym%nop) )
CALL sym%check_close(optype)
!---> determine properties of symmmetry operations,
!---> determine properties of symmmetry operations,
! Code previously in symproperties
sym%symor=.NOT.(ANY(ABS(sym%tau(:,:sym%nop))>eps12))
......@@ -214,7 +214,7 @@ CONTAINS
!if z-axis is not orthogonal we will not use z-reflect and 2d-invs
IF ( cell%amat(3,1)==0.00 .AND. cell%amat(3,2)==0.00 .AND.cell%amat(1,3)==0.00 .AND.cell%amat(2,3)==0.00 ) THEN
zorth= .TRUE.
ELSE
ELSE
zorth= .FALSE.
! reset the following...
sym%zrfs = .FALSE.
......@@ -294,20 +294,20 @@ CONTAINS
ENDDO
ENDIF
!---> redo to ensure proper mult. table and mapping functions
CALL sym%check_close(optype)
END SUBROUTINE init
FUNCTION closure(sym)RESULT(lclose)
CLASS(t_sym),INTENT(IN):: sym
LOGICAL :: lclose
!INTEGER, INTENT (IN) :: mops ! number of operations of the bravais lattice
!INTEGER, INTENT (IN) :: sym%nop ! number of operations in space group
!INTEGER, INTENT (IN) :: sym%mrot(3,3,mops) ! refer to the operations of the
!INTEGER, INTENT (IN) :: sym%mrot(3,3,mops) ! refer to the operations of the
!REAL, INTENT (IN) :: sym%tau(3,mops) ! bravais lattice
!LOGICAL, INTENT (OUT) :: lclose
......@@ -318,7 +318,7 @@ CONTAINS
! loop over all operations
DO j = 1, sym%nop
map(1:sym%nop) = 0
! multiply {R_j|t_j}{R_i|t_i}
......@@ -350,7 +350,7 @@ CONTAINS
END DO
lclose = .true.
END FUNCTION closure
SUBROUTINE check_close(sym,optype)
......
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