Commit c0b6436b authored by Henning Janssen's avatar Henning Janssen

Bugfixes in greensf_io

parent c5483ef5
......@@ -133,7 +133,7 @@ MODULE m_greensf_io
INTEGER :: i_elem,n_elem,i,iContourOut,nLO,iLo,iLOp
INTEGER(HSIZE_T) :: dims(7)
REAL :: trc(MERGE(3,input%jspins,gfinp%l_mperp)),atomDiff(3)
LOGICAL :: l_sphavg,l_onsite
LOGICAL :: l_sphavg,l_onsite,l_anyradial
jspinsOut = MERGE(3,input%jspins,gfinp%l_mperp)
......@@ -204,7 +204,7 @@ MODULE m_greensf_io
CALL io_write_complex1(energyWeightsSetID,[-1,1],dimsInt(:2),greensf(i_elem)%contour%de)
CALL h5dclose_f(energyWeightsSetID, hdfError)
CALL h5gclose_f(currentelementGroupID, hdfError)
CALL h5gclose_f(currentcontourGroupID, hdfError)
ENDDO
CALL io_write_attint0(contoursGroupID,'NumContours',iContourOut)
CALL h5gclose_f(contoursGroupID, hdfError)
......@@ -226,6 +226,8 @@ MODULE m_greensf_io
CALL io_write_attint0(elementsGroupID,'NumElements',SIZE(greensf))
CALL io_write_attint0(elementsGroupID,'maxl',lmaxU_Const)
l_anyradial = .FALSE.
DO i_elem = 1, SIZE(greensf)
WRITE(elementName,200) i_elem
......@@ -255,6 +257,8 @@ MODULE m_greensf_io
ENDIF
CALL io_write_attint0(currentelementGroupID,'numLOs',nLO)
IF(.NOT.l_sphavg) l_anyradial = .TRUE.
IF(l_onsite) THEN !Was only calculated for onsite elements
!Trace of occupation matrix
trc=0.0
......@@ -411,7 +415,7 @@ MODULE m_greensf_io
!--> End: GF data output
!--> Start: Radial Function output
IF(PRESENT(u)) THEN
IF(PRESENT(u).AND.l_anyradial) THEN
CALL h5gcreate_f(fileID, 'RadialFunctions', radialGroupID, hdfError)
dims(:5)=[atoms%jmtd,2,lmaxU_Const+1,input%jspins,atoms%ntype]
......
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