qbox_eig.py 2.13 KB
 Francois Gygi committed Sep 01, 2016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 #!/usr/bin/python # qbox_eig.py: extract eigenvalues from Qbox output # use: qbox_eig.py kpoint n ispin file.r # extracts eigenvalue n at (ispin,kpoint) # note: ispin = 0..1, first eigenvalue is n=1 import xml.sax import sys import math argc=len(sys.argv) if ( not ( argc in [3,4,6,7] ) ): print "use: ",sys.argv[0]," [ispin] [kx ky kz] n file.r" print " ispin = 0..1, n = 1..neig" sys.exit() if argc == 7: # ispin kx ky kz n file.r ispin = int(sys.argv[1]) kx = float(sys.argv[2]) ky = float(sys.argv[3]) kz = float(sys.argv[4]) n = int(sys.argv[5]) infile = sys.argv[6] elif argc == 6: # kx ky kz n file.r ispin = 0 kx = float(sys.argv[1]) ky = float(sys.argv[2]) kz = float(sys.argv[3]) n = int(sys.argv[4]) infile = sys.argv[5] elif argc == 4: # ispin n file.r ispin = int(sys.argv[1]) kx = 0.0 ky = 0.0 kz = 0.0 n = int(sys.argv[2]) infile = sys.argv[3] elif argc == 3: ispin = 0 kx = 0.0 ky = 0.0 kz = 0.0 n = int(sys.argv[1]) infile = sys.argv[2] print "# ",infile," ispin=",ispin, " n=", n, " k=", kx, ky, kz # Qbox output handler to extract and process data class QboxOutputHandler(xml.sax.handler.ContentHandler): def __init__(self): self.iter = 0 self.readData = 0 def startElement(self, name, attributes): if name == "eigenvalues": self.n = attributes["n"] self.spin = attributes["spin"] self.kpoint = attributes["kpoint"] self.readData = 1 self.iter += 1 self.buffer = "" def characters(self, data): if self.readData: self.buffer += data def endElement(self, name): if name == "eigenvalues": self.readData = 0 isp = int(self.spin) self.kp = self.kpoint.split() dx = kx-float(self.kp[0]) dy = ky-float(self.kp[1]) dz = kz-float(self.kp[2]) if isp == ispin and math.sqrt(dx*dx+dy*dy+dz*dz) < 1.e-6: self.print_eig() def print_eig(self): self.e = self.buffer.split() if n > int(self.n): print "n>neig: neig=", self.n else: print self.e[n-1] parser = xml.sax.make_parser() handler = QboxOutputHandler() parser.setContentHandler(handler) parser.parse(infile)