Commit 46a8d988 authored by Henning Janssen's avatar Henning Janssen

Introduce option to specify atomtype in projdos

parent c24eb879
......@@ -355,7 +355,7 @@
!**** write out DOS
OPEN (18,FILE='DOS'//spin12(jspin))
IF (atoms%ntype >= 20) OPEN (1337,FILE="PROJDOS"//spin12(jspin))
IF (atoms%ntype >= 20.AND.banddos%projdos.NE.0) OPEN (1337,FILE="PROJDOS"//spin12(jspin))
DO i = 1 , ned
totdos = 0.0
......@@ -372,7 +372,7 @@
ELSE
WRITE (18,99001) e(i),totdos,g(i,lmax*atoms%ntype+1), &
g(i,lmax*atoms%ntype+2),g(i,lmax*atoms%ntype+3), (gpart(i,l),l=1,atoms%ntype)
WRITE (1337,99001) e(i),(g(i,l),l=1,lmax)
IF(banddos%projdos.NE.0) WRITE (1337,99001) e(i),(g(i,l),l=banddos%projdos,banddos%projdos+lmax)
ENDIF
ELSEIF (n_orb == 0) THEN
DO nl = 1, slab%nsld
......@@ -387,7 +387,7 @@
ENDIF
ENDDO
CLOSE (18)
IF (atoms%ntype >= 20) CLOSE (1337)
IF (atoms%ntype >= 20.AND.banddos%projdos.NE.0) CLOSE (1337)
ELSE
write(*,'(4f15.8)') ((mcd%e_mcd(n,jspin,i),n=1,atoms%ntype),i=1,ncored)
......
......@@ -2215,6 +2215,7 @@ CONTAINS
banddos%e2_dos = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@minEnergy'))
banddos%e1_dos = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@maxEnergy'))
banddos%sig_dos = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@sigma'))
banddos%projdos = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@projdos'))
END IF
! Read in optional vacuumDOS parameters
......
......@@ -728,6 +728,7 @@
<xsd:attribute name="minEnergy" type="xsd:string" use="required"/>
<xsd:attribute name="maxEnergy" type="xsd:string" use="required"/>
<xsd:attribute name="sigma" type="xsd:string" use="required"/>
<xsd:attribute default="0" name="projdos" type="xsd:nonNegativeInteger" use="optional"/>
</xsd:complexType>
<xsd:complexType name="AltKPointSetType">
......
......@@ -493,6 +493,7 @@ MODULE m_types_setup
REAL :: e1_dos
REAL :: e2_dos
REAL :: sig_dos
INTEGER :: projdos !selects one atomtype and prints the projected dos if there are to many atoms
REAL :: e_mcd_lo
REAL :: e_mcd_up
LOGICAL :: unfoldband
......
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