def getDielectric(self, x):
dom = x.manager.DOM
d = dom.getElementsByTagName("dielectricfunction")[0]
imag = d.getElementsByTagName("imag")[0].getElementsByTagName(
"array")[0]
real = d.getElementsByTagName("real")[0].getElementsByTagName(
"array")[0]
ai = Array(imag, fastflag=1)
ar = Array(real, fastflag=1)
return (ai, ar)
def getPartialDOS_L(self,x):
msg().status("Parsing partial DOS")
try:
dom=x.manager.DOM
dos = dom.getElementsByTagName("dos")[0]
partial= dos.getElementsByTagName("partial")[0]
array = partial.getElementsByTagName("array")[0]
a=Array()
a.readFromNode(array,late=1,fastflag=1)
msg().status("OK")
return a
except:
msg().error("Error - no partial DOS available")
msg().exception()
raise
def getPartialDOS_L(self, x):
msg().status("Parsing partial DOS")
try:
dom = x.manager.DOM
dos = dom.getElementsByTagName("dos")[0]
partial = dos.getElementsByTagName("partial")[0]
array = partial.getElementsByTagName("array")[0]
a = Array()
a.readFromNode(array, late=1, fastflag=1)
msg().status("OK")
return a
except:
msg().error("Error - no partial DOS available")
msg().exception()
raise
def getEigenvalues_L(self,x):
msg().status("Parsing eigenvalues (L)")
try:
dom=x.manager.DOM
# projected = dom.getElementsByTagName("projected")[0]
# eigenvalues = projected.getElementsByTagName("eigenvalues")[0]
eigenvalues = dom.getElementsByTagName("eigenvalues")[0]
array = eigenvalues.getElementsByTagName("array")[0]
a=Array()
a.readFromNode(array,late=1,fastflag=1)
msg().status("OK")
return a
except:
msg().error("Error - no eigenvalues available")
msg().exception()
raise
def getEigenvalues_L(self, x):
msg().status("Parsing eigenvalues (L)")
try:
dom = x.manager.DOM
# projected = dom.getElementsByTagName("projected")[0]
# eigenvalues = projected.getElementsByTagName("eigenvalues")[0]
eigenvalues = dom.getElementsByTagName("eigenvalues")[0]
array = eigenvalues.getElementsByTagName("array")[0]
a = Array()
a.readFromNode(array, late=1, fastflag=1)
msg().status("OK")
return a
except:
msg().error("Error - no eigenvalues available")
msg().exception()
raise
def getProjectedEigenvalues_L(self,x):
msg().status("Parsing projected eigenvalues (L)")
try:
dom=x.manager.DOM
projected = dom.getElementsByTagName("projected")[0]
for x in projected.childNodes:
if x.nodeType==x.ELEMENT_NODE:
if x.nodeName=="array":
a=Array()
a.readFromNode(x,late=1,fastflag=1)
msg().status("OK")
return a
except:
msg().error("Error - no projected eigenvalues available")
msg().exception()
raise
msg().error("Error - no projected eigenvalues available")
def getProjectedEigenvalues_L(self, x):
msg().status("Parsing projected eigenvalues (L)")
try:
dom = x.manager.DOM
projected = dom.getElementsByTagName("projected")[0]
for x in projected.childNodes:
if x.nodeType == x.ELEMENT_NODE:
if x.nodeName == "array":
a = Array()
a.readFromNode(x, late=1, fastflag=1)
msg().status("OK")
return a
except:
msg().error("Error - no projected eigenvalues available")
msg().exception()
raise
msg().error("Error - no projected eigenvalues available")
def readDOSCAR(f="DOSCAR", closeflag=0):
if type(f) == type(""):
f = open(f)
closeflag = 1
tdos = Array()
tdos.dimension = ['gridpoints', 'spin']
tdos.setupFields(['energy', 'total', 'integrated'],
[FLOAT_TYPE, FLOAT_TYPE, FLOAT_TYPE],
['%+14.10f', '%+14.10f', '%+14.10f'])
d = []
tdos.append(d)
s = f.readline()
s = f.readline()
s = f.readline()
s = f.readline()
s = f.readline()
s = f.readline()
v = split(s)
Ef = float(v[3])
s = f.readline()
while s != "":
v = split(s)
if len(v) != 3:
break
d.append((float(v[0]), float(v[1]), float(v[2])))
s = f.readline()
if closeflag:
f.close()
return tdos
def readDOSCAR(f="DOSCAR",closeflag=0):
if type(f)==type(""):
f=open(f)
closeflag=1
tdos=Array()
tdos.dimension=['gridpoints','spin']
tdos.setupFields(['energy','total','integrated'],
[FLOAT_TYPE,FLOAT_TYPE,FLOAT_TYPE],
['%+14.10f','%+14.10f','%+14.10f'])
d=[]
tdos.append(d)
s=f.readline()
s=f.readline()
s=f.readline()
s=f.readline()
s=f.readline()
s=f.readline()
v=split(s)
Ef=float(v[3])
s=f.readline()
while s!="":
v=split(s)
if len(v)!=3:
break
d.append((float(v[0]),float(v[1]),float(v[2])))
s=f.readline()
if closeflag:
f.close()
return tdos
def createAtomsArray(self,fields=["element","atomtype"]):
"""Create an array containing atomtype for every atom. Fields can be specified.
The field *atomtype* would containt *atomtype* ( *specie* ) index.
This is used by *writexml* method.
"""
a=Array(name="atoms")
a.dimension=["ion"]
a.field=fields
a.type=[]
for x in a.field:
if x in self.atomtypes.field:
a.type.append(self.atomtypes.getFieldType(x))
elif x=="atomtype":
a.type.append(INT_TYPE)
else:
raise "Unknown field '%s'."%x
for i in range(0,self.Natoms):
r=ArrayRecord(a)
ai=self.speciesIndex(i)
t=self.getRecord(ai)
for x in fields:
if x=="atomtype":
r.atomtype=ai+1
else:
r[x]=t[x]
a.append(r.getRecord())
return a
def getTotalDOS(self, x):
msg().status("Parsing DOS, please wait")
try:
dom = x.manager.DOM
dos = dom.getElementsByTagName("dos")[0]
total = dos.getElementsByTagName("total")[0]
array = total.getElementsByTagName("array")[0]
a = Array(array, fastflag=1)
msg().status("OK")
return a
except:
try:
msg().error("Reading DOS from DOSCAR")
return readDOSCAR(x.manager.PATH + "DOSCAR")
except:
msg().exception()
raise