Commit 6b847aad authored by S.Rost's avatar S.Rost

read input variable for unfolding bands

parent eaa3dd23
......@@ -1969,6 +1969,17 @@ SUBROUTINE r_inpXML(&
banddos%e_mcd_up = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@energyUp'))
END IF
! Read in optional parameter for unfolding bandstructure of supercell
xPathA = '/fleurInput/output/unfoldingBand'
numberNodes = xmlGetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN
banddos%unfoldband = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@unfoldband'))
banddos%s_cell_x = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@supercellX'))
banddos%s_cell_y = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@supercellY'))
banddos%s_cell_z = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@supercellZ'))
END IF
END IF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......
......@@ -158,6 +158,7 @@
banddos%l_mcd = .FALSE.
banddos%e_mcd_lo = -10.0
banddos%e_mcd_up = 0.0
banddos%unfoldband = .FALSE.
IF (input%l_inpXML) THEN
ALLOCATE(noel(1))
......
......@@ -444,6 +444,10 @@ MODULE m_types_setup
REAL :: sig_dos
REAL :: e_mcd_lo
REAL :: e_mcd_up
LOGICAL :: unfoldband
INTEGER :: s_cell_x
INTEGER :: s_cell_y
INTEGER :: s_cell_z
END TYPE t_banddos
TYPE t_obsolete
......
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