modified to accumulate kpoints contributions and

consider spin


git-svn-id: http://qboxcode.org/svn/qb/trunk@1393 cba15fb0-1239-40c8-b417-11db7ca47a34

util/qbox_dos/qbox_dos.py

@@ -2,6 +2,7 @@
 # qbox_dos.py: extract dos from Qbox output
 # generate dos plot in gnuplot format
 # use: qbox_dos.py emin emax width file.r
+# the DOS is accumulated separately for each spin
 
 import xml.sax
 import sys
@@ -27,17 +28,21 @@ def gauss(x, width):
 # Qbox output handler to extract and process data
 class QboxOutputHandler(xml.sax.handler.ContentHandler):
   def __init__(self):
-    self.iter = 0
+    self.nspin = 1
     self.readData = 0
+    self.dos_up = [0] * ndos
+    self.dos_dn = [0] * ndos
 
   def startElement(self, name, attributes):
     if name == "eigenvalues":
       self.n = attributes["n"]
-      self.spin = attributes["spin"]
+      self.spin = int(attributes["spin"])
       self.kpoint = attributes["kpoint"]
+      self.weight = float(attributes["weight"])
       self.readData = 1
-      self.iter += 1
       self.buffer = ""
+      if self.spin == 1:
+        self.nspin = 2
 
   def characters(self, data):
     if self.readData:
@@ -46,25 +51,36 @@ class QboxOutputHandler(xml.sax.handler.ContentHandler):
   def endElement(self, name):
     if name == "eigenvalues":
       self.readData = 0
-      self.compute_dos()
+      self.accumulate_dos()
 
-  def compute_dos(self):
-    dos = [0] * ndos
+  def accumulate_dos(self):
     self.e = self.buffer.split()
-    for i in range(len(self.e)):
-      for j in range(ndos):
-        ej = emin + j * de
-        dos[j] += gauss(float(self.e[i])-ej, width )
-    if self.iter > 1:
-      print
-      print
-    print "# ",infile, " iter=", self.iter," spin=",self.spin, \
-          " kpoint=", self.kpoint," width=",width
+    if self.spin == 0:
+      for i in range(len(self.e)):
+        for j in range(ndos):
+          ej = emin + j * de
+          self.dos_up[j] += gauss(float(self.e[i])-ej, width ) * self.weight
+    if self.spin == 1:
+      for i in range(len(self.e)):
+        for j in range(ndos):
+          ej = emin + j * de
+          self.dos_dn[j] += gauss(float(self.e[i])-ej, width ) * self.weight
+
+  def print_dos(self):
+    print "# ",infile," spin=0 width=",width
     for j in range(ndos):
       ej = emin + j * de
-      print ej, dos[j]
+      print ej, self.dos_up[j]
+    if self.nspin == 2:
+      print
+      print
+      print "# ",infile," spin=1 width=",width
+      for j in range(ndos):
+        ej = emin + j * de
+        print ej, self.dos_dn[j]
 
 parser = xml.sax.make_parser()
 handler = QboxOutputHandler()
 parser.setContentHandler(handler)
 parser.parse(infile)
+handler.print_dos()