Commit 121e44cd authored by Robin's avatar Robin

Made changes to introduce MT relax feature in XML and fleur main.

parent 38b7988e
......@@ -16,6 +16,7 @@ MODULE m_types_noco
LOGICAL:: l_mperp = .FALSE.
LOGICAL:: l_constr = .FALSE.
LOGICAL:: l_mtNocoPot = .FALSE.
LOGICAL:: l_alignMT = .FALSE.
LOGICAL:: l_sourceFree = .FALSE.
REAL :: mix_b=0.0
LOGICAL:: l_spav= .FALSE.
......
......@@ -95,6 +95,7 @@
<xsd:attribute default="0.0" name="thetaJ" type="xsd:string" use="optional"/>
<xsd:attribute default="0" name="nsh" type="xsd:nonNegativeInteger" use="optional"/>
<xsd:attribute default="F" name="l_mtNocoPot" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="l_alignMT" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="l_sourceFree" type="FleurBool" use="optional"/>
</xsd:complexType>
......
......@@ -84,7 +84,7 @@ CONTAINS
TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_input),INTENT(IN) :: input
TYPE(t_field),INTENT(IN) :: field
TYPE(t_field),INTENT(IN) :: field
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_cell),INTENT(IN) :: cell
......@@ -278,10 +278,10 @@ CONTAINS
!!$ END IF
!---< gwf
!START Rot For Testing (HIGHLY EXPERIMENTAL ROUTINE)
! IF(.FALSE.)CALL rotateMagnetToSpinAxis(vacuum,sphhar,stars&
! ,sym,oneD,cell,noco,input,atoms,inDen)
!END Rot For Testing (HIGHLY EXPERIMENTAL ROUTINE)
IF(noco%l_alignMT) CALL rotateMagnetToSpinAxis(vacuum,sphhar,stars&
,sym,oneD,cell,noco,nococonv,input,atoms,inDen)
IF (noco%l_sourceFree) THEN
sfscale=1.0
......@@ -487,9 +487,9 @@ CONTAINS
ENDIF
#endif
CALL timestop("generation of new charge density (total)")
!START Rot For Testing (HIGHLY EXPERIMENTAL ROUTINE)
!IF (.FALSE.) CALL rotateMagnetFromSpinAxis(noco,vacuum,sphhar,stars,sym,oneD,cell,input,atoms,outDen,inDen)
!END Rot For Testing (HIGHLY EXPERIMENTAL ROUTINE)
IF (noco%l_alignMT) CALL rotateMagnetFromSpinAxis(noco,nococonv,vacuum,sphhar,stars,sym,oneD,cell,input,atoms,outDen,inDen)
!!$ !----> output potential and potential difference
!!$ IF (disp) THEN
!!$ reap = .FALSE.
......
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