Commit a0790b8e authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfix for last commit

parent 59db4fde
......@@ -507,7 +507,7 @@
CALL add_usage_data("LOs",atoms%nlotot)
CALL add_usage_data("Iterations",input%itmax)
CALL results%init(dimension,input,atoms,kpts)
CALL results%init(dimension,input,atoms,kpts,noco)
IF (mpi%irank.EQ.0) THEN
CALL setStartingDensity(noco%l_noco)
......
......@@ -112,7 +112,7 @@ SUBROUTINE zMat_init(thisZMat,l_real,nbasfcn,nbands)
END SUBROUTINE zMat_init
SUBROUTINE results_init(thisResults,dimension,input,atoms,kpts)
SUBROUTINE results_init(thisResults,dimension,input,atoms,kpts,noco)
USE m_types_setup
USE m_types_kpts
......@@ -124,6 +124,9 @@ SUBROUTINE results_init(thisResults,dimension,input,atoms,kpts)
TYPE(t_input), INTENT(IN) :: input
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_noco), INTENT(IN) :: noco
INTEGER :: neigd2
thisResults%seigc = 0.0
thisResults%seigsc = 0.0
......@@ -144,9 +147,12 @@ SUBROUTINE results_init(thisResults,dimension,input,atoms,kpts)
thisResults%bandgap = 0.0
thisResults%ef = 0.0
neigd2 = dimension%neigd
IF (noco%l_soc.AND.(.NOT.noco%l_noco)) neigd2 = 2*DIMENSION%neigd
ALLOCATE (thisResults%force(3,atoms%ntype,input%jspins))
ALLOCATE (thisResults%force_old(3,atoms%ntype))
ALLOCATE (thisResults%w_iks(dimension%neigd,kpts%nkpt,input%jspins))
ALLOCATE (thisResults%w_iks(neigd2,kpts%nkpt,input%jspins))
ALLOCATE (thisResults%neig(kpts%nkpt,input%jspins))
thisResults%force = 0.0
......
Markdown is supported
0%
or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment