Implementation of the EELS double differential cross section integration.

eels/corespec.f90

@@ -61,6 +61,11 @@ module m_corespec
      real, allocatable :: eloss(:,:)  ! efermi-eedge+egrid
      integer :: nen  ! minimum index for which egrid >=0
      integer :: nqv  ! no. of q vectors
+     integer :: nqphi ! no. of angle-sectors for integral over q vectors
+     integer :: nqr   ! no. of radial-sectors for integral over q vectors
+     real :: alpha_ex  ! maximal angle of incoming electrons
+     real :: beta_ex   ! maximal (measured) angle of outcoming electrons
+     real :: I0        ! incoming intensity
      real :: qv0  ! |q| of incoming electrons
      real, allocatable :: qv1(:,:,:)  ! |q| of outgoing electrons
      real, allocatable :: qv(:,:,:,:)  ! delta q vectors

eels/corespec_io.f90

@@ -47,6 +47,12 @@ MODULE m_corespec_io
     csi%emx = 20.d0
     csi%ein = 0.1d0
 
+    csi%nqphi = 12
+    csi%nqr = 20
+    csi%alpha_ex=0.1 
+    csi%beta_ex=0.08 
+    csi%I0 = 10 
+
 ! reading of input parameters from 'corespec_inp' file
 
     call iounit(ui)
@@ -76,6 +82,48 @@ MODULE m_corespec_io
 ! unit conversion if necessary
 ! if csi%verb = 1, detailed information is written to stdout
 
+!   csv%nqphi
+    if(csi%nqphi.lt.0) then
+      write(*,csmsgs)  trim(smeno),"found csi%nqphi < 0 !"//csmsgerr ; stop
+    endif
+    csv%nqphi = csi%nqphi
+    if(csi%verb.eq.1) write(*,csmsgsis)  trim(smeno),&
+           &"Mesh number of angles: ","csi%nqphi = ",csv%nqphi,"will be used"
+ 
+! csi%nqr
+    if(csi%nqr.lt.0) then
+      write(*,csmsgs)  trim(smeno),"found csi%nqr < 0 !"//csmsgerr ; stop
+    endif
+    csv%nqr = csi%nqr
+    if(csi%verb.eq.1) write(*,csmsgsis)  trim(smeno),&
+           &"Mesh number of radii: ","csi%nqr = ",csv%nqr,"will be used"
+
+! csi%alpha_ex
+    if(csi%alpha_ex.lt.0) then
+      write(*,csmsgs)  trim(smeno),"found csi%alpha_ex < 0 !"//csmsgerr ; stop
+    endif
+    csv%alpha_ex = csi%alpha_ex
+    if(csi%verb.eq.1) write(*,csmsgsfs)  trim(smeno),&
+           &"Experimental convergence angle of incoming e-: ","csi%alpha_ex = ",csv%alpha_ex,"will be used"
+
+! csi%beta_ex
+    if(csi%beta_ex.lt.0) then
+      write(*,csmsgs)  trim(smeno),"found csi%beta_ex < 0 !"//csmsgerr ; stop
+    endif
+    csv%beta_ex = csi%beta_ex
+    if(csi%verb.eq.1) write(*,csmsgsfs)  trim(smeno),&
+           &"Experimental convergence angle of outgoing e-: ","csi%beta_ex = ",csv%beta_ex,"will be used"
+
+! csi%I0
+    if(csi%I0.le.0) then
+      write(*,csmsgs)  trim(smeno),"found csi%I0 <= 0 !"//csmsgerr ; stop
+    endif
+    csv%I0 = csi%I0
+    if(csi%verb.eq.1) write(*,csmsgsfs)  trim(smeno),&
+           &"Intensity of incoming electrons: ","csi%I0 = ",csv%I0,"will be used"
+
+
+
 ! csi%atomType
     if(csi%atomType.le.0) then
       write(*,csmsgs)  trim(smeno),"found csi%atomType <= 0 !"//csmsgerr ; stop
@@ -233,4 +281,6 @@ MODULE m_corespec_io
 !
 !===============================================================================
 
+
+
 end module m_corespec_io

io/r_inpXML.F90

@@ -1952,6 +1952,11 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
             coreSpecInput%emx = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eMax'))
             tempInt = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@numPoints'))
             coreSpecInput%ein = (coreSpecInput%emx - coreSpecInput%emn) / (tempInt - 1.0)
+            coreSpecInput%nqphi = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nqphi'))
+            coreSpecInput%nqr = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@nqr'))
+            coreSpecInput%alpha_ex = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@alpha_Ex'))
+            coreSpecInput%beta_ex = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@beta_Ex'))
+            coreSpecInput%I0 = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@I_initial'))
             xPathB = TRIM(ADJUSTL(xPathA))//'/edgeIndices'
             xPathB = TRIM(ADJUSTL(xPathB))//'/text()'
             valueString = xmlGetAttributeValue(TRIM(ADJUSTL(xPathB)))

io/xml/FleurInputSchema.xsd

@@ -703,6 +703,11 @@
       <xsd:attribute name="eMax" type="xsd:double" use="required"/>
       <xsd:attribute name="numPoints" type="xsd:positiveInteger" use="required"/>
       <xsd:attribute default="F" name="verbose" type="FleurBool" use="optional"/>
+      <xsd:attribute default="10" name="nqphi" type="xsd:positiveInteger" use="optional"/>
+      <xsd:attribute default="10" name="nqr" type="xsd:positiveInteger" use="optional"/>
+      <xsd:attribute default="0.024" name="alpha_Ex" type="xsd:double" use="optional"/>
+      <xsd:attribute default="0.05" name="beta_Ex" type="xsd:double" use="optional"/>
+      <xsd:attribute default="155" name="I_initial" type="xsd:double" use="optional"/>      
    </xsd:complexType>
 
    <xsd:complexType name="MagneticCircularDichroismType">

types/types_setup.F90

@@ -545,6 +545,11 @@ MODULE m_types_setup
      real :: emn  ! energy spectrum lower bound
      real :: emx  ! energy spectrum upper bound
      real :: ein  ! energy spectrum increment
+     integer :: nqphi ! no. of angle-sectors for integral over q vectors
+     integer :: nqr   ! no. of radial-sectors for integral over q vectors
+     real :: alpha_ex  ! maximal angle of incoming electrons
+     real :: beta_ex   ! maximal (measured) angle of outcoming electrons
+     real :: I0        ! incoming intensity
   END TYPE t_coreSpecInput