def read(self, filename, format = 'pwinput'):
"""Load structure from a file, any original data become lost.
l
filename -- file to be loaded
format -- structure formats
'pwinput' ( pw.x input, default), 'pwoutput' (pw.x output),
'bratoms', 'cif', 'discus', 'pdb', 'pdffit', 'rawxyz',
'xcfg', 'xyz'
Return instance of data Parser used to process file. This
can be inspected for information related to particular format.
"""
from qecalc.qetask.qeparser.qestructureparser import parser_index
if self._qeInput == None:
from qecalc.qetask.qeparser.pwinput import PWInput
self._qeInput = PWInput()
#self._qeInput.parse()
if format in parser_index:
module = __import__("qestructureparser.P_" + format, globals(), \
locals(), ['P_' + format], -1)
parser = module.getParser(self._qeInput)
new_structure = parser.parse(filename)
else:
diffpyStruct = Structure()
parser = diffpyStruct.read(filename, format = format)
new_structure = QEStructure(qeInput = self._qeInput)
new_structure._setStructureFromDiffpyStructure(diffpyStruct, \
massList = [], psList = [], ibrav = 0)
new_structure.lattice._qeInput.update( forceUpdate = True )
self.__Init(new_structure)
return parser
def read(self, filename, format='pwinput'):
"""Load structure from a file, any original data become lost.
l
filename -- file to be loaded
format -- structure formats
'pwinput' ( pw.x input, default), 'pwoutput' (pw.x output),
'bratoms', 'cif', 'discus', 'pdb', 'pdffit', 'rawxyz',
'xcfg', 'xyz'
Return instance of data Parser used to process file. This
can be inspected for information related to particular format.
"""
from qecalc.qetask.qeparser.qestructureparser import parser_index
if self._qeInput == None:
from qecalc.qetask.qeparser.pwinput import PWInput
self._qeInput = PWInput()
self._qeInput.structure = self
#self._qeInput.parse()
if format in parser_index:
module = __import__("qestructureparser.P_" + format, globals(), \
locals(), ['P_' + format], -1)
parser = module.getParser(self._qeInput)
new_structure = parser.parse(filename)
else:
diffpyStruct = Structure()
parser = diffpyStruct.read(filename, format=format)
new_structure = QEStructure(qeInput=self._qeInput)
new_structure._setStructureFromDiffpyStructure(diffpyStruct, \
massList = [], psList = [], ibrav = 0)
new_structure.lattice._qeInput.update(forceUpdate=True)
self.__Init(new_structure)
return parser
def __init__(self, atoms = [], lattice = None, filename = None, qeInput = None):
"""
atoms -- list of QEAtom atom instances or a QEStructure object
lattice -- QELattice object
filename -- filename QE input file
qeInput -- pointer to a PWInput parsing object. If not None,
its PWInput.structure and PWInput.structure.lattice
will be reset to the current instance of the structure
"""
Structure.__init__(self)
self.formatString = '%# .8f %# .8f %# .8f'
self._atomicPositionsType = 'crystal'
self._qeInput = qeInput
self.lattice = QELattice()
self.lattice._qeInput = self._qeInput
if lattice != None:
if self.lattice._qeInput != None:
self._qeInput = self.lattice._qeInput
else:
self.lattice._qeInput = self._qeInput
self.lattice = QELattice( lattice = lattice )
# CP and PW inputs are compatible
from pwinput import PWInput
from cpinput import CPInput
if isinstance( atoms, PWInput) or isinstance( atoms, CPInput):
qeInput = atoms
elif isinstance( atoms, QEStructure):
stru = atoms
self.__dict__.update( stru.__dict__ )
# deep copy of the lattice will deep copy PWInput as well
self.lattice = QELattice(lattice = stru.lattice)
self._qeInput = self.lattice._qeInput
self[:] = stru
else:
if self.lattice == None:
raise "Lattice must be provided"
self[:] = atoms
if filename != None:
qeInput = PWInput(filename = filename)
qeInput.parse()
self.parseInput(qeInput)
if qeInput != None:
self.lattice._qeInput = qeInput
self._qeInput = qeInput
if self.lattice._qeInput != None:
self.lattice._qeInput.structure = self
self.lattice._qeInput.structure.lattice = self.lattice
return
def __init__(self, atoms=[], lattice=None, filename=None, qeInput=None):
"""
atoms -- list of QEAtom atom instances or a QEStructure object
lattice -- QELattice object
filename -- filename QE input file
qeInput -- pointer to a PWInput parsing object. If not None,
its PWInput.structure and PWInput.structure.lattice
will be reset to the current instance of the structure
"""
Structure.__init__(self)
self.formatString = '%# .8f %# .8f %# .8f'
self._atomicPositionsType = 'crystal'
self._qeInput = qeInput
self.lattice = QELattice()
self.lattice._qeInput = self._qeInput
if lattice != None:
if self.lattice._qeInput != None:
self._qeInput = self.lattice._qeInput
else:
self.lattice._qeInput = self._qeInput
self.lattice = QELattice(lattice=lattice)
# CP and PW inputs are compatible
from pwinput import PWInput
from cpinput import CPInput
if isinstance(atoms, PWInput) or isinstance(atoms, CPInput):
qeInput = atoms
elif isinstance(atoms, QEStructure):
stru = atoms
self.__dict__.update(stru.__dict__)
# deep copy of the lattice will deep copy PWInput as well
self.lattice = QELattice(lattice=stru.lattice)
self._qeInput = self.lattice._qeInput
self[:] = stru
else:
if self.lattice == None:
raise "Lattice must be provided"
self[:] = atoms
if filename != None:
qeInput = PWInput(filename=filename)
qeInput.parse()
self.parseInput(qeInput)
if qeInput != None:
self.lattice._qeInput = qeInput
self._qeInput = qeInput
if self.lattice._qeInput != None:
self.lattice._qeInput.structure = self
self.lattice._qeInput.structure.lattice = self.lattice
return
def __init__(self, qeConf):
"""the structure is initialized from PWSCF config file
'lattice' and 'structure' are automatically updated"""
self.filename = qeConf.filename
self.atomicSpecies = OrderedDict()
self.formatString = '%# .8f %# .8f %# .8f'
# optConstraints three 1/0 for each coordinate of each atom
self.optConstraints = []
self.qeConf = qeConf
self.lattice = QELattice()
self.structure = Structure(lattice=self.lattice.diffpy())
self.nat = None
self.ntyp = None
def __init__(self, *args, **kwargs):
Structure.__init__(self, *args, **kwargs)
self.bratoms = {
'space' : "p1",
'rmax' : 6.0,
'core' : None,
'edge' : 'K',
'shift' : None,
'output' : None,
'nitrogen' : None,
'argon' : None,
'krypton' : None,
}
return
def __init__(self, *args, **kwargs):
Structure.__init__(self, *args, **kwargs)
self.bratoms = {
'space' : "p1",
'rmax' : 6.0,
'core' : None,
'edge' : 'K',
'shift' : None,
'output' : None,
'nitrogen' : None,
'argon' : None,
'krypton' : None,
}
return
def setStructureFromQEInput(self):
""" Loads structure from PWSCF config file"""
self.atomicSpecies = OrderedDict()
self.lattice.setLatticeFromPWInput(self.qeConf)
#self.lattice = QELattice(qeConf = self.qeConf)
self.structure = Structure(lattice = self.lattice.diffpy())
self.nat = self.ntyp = None
self.filename = self.qeConf.filename
self.optConstraints = []
if 'system' in self.qeConf.namelists:
self.nat = int(self.qeConf.namelist('system').param('nat'))
self.ntyp = int(self.qeConf.namelist('system').param('ntyp'))
if 'atomic_positions' in self.qeConf.cards:
atomicLines = self.qeConf.card('atomic_positions').lines()
self.atomicPositionsType = self.qeConf.card('atomic_positions').arg()
if self.atomicPositionsType == 'bohr' or self.atomicPositionsType == 'angstrom':
raise NotImplementedError
if self.atomicPositionsType == None:
self.atomicPositionsType = 'alat'
for line in atomicLines:
if '!' not in line:
words = line.split()
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(numpy.array(constraint, dtype = int))
atomSymbol = words[0]
if self.atomicPositionsType == 'alat':
coords = self.lattice.diffpy().fractional(numpy.array(coords[0:3])*self.lattice.a0)
if self.atomicPositionsType == 'crystal':
coords = numpy.array(coords[0:3])
self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
# parse mass ATOMIC_SPECIES section:
if 'atomic_species' in self.qeConf.cards:
atomicSpeciesLines = self.qeConf.card('atomic_species').lines()
for line in atomicSpeciesLines:
if '!' not in line:
if line.strip() != '':
atomicSpeciesWords = line.split()
element = atomicSpeciesWords[0]
mass = 0
ps = ''
if len(atomicSpeciesWords) > 1 :
mass = float(atomicSpeciesWords[1])
if len(atomicSpeciesWords) > 2:
ps = atomicSpeciesWords[2]
self.atomicSpecies[element] = AtomicSpecies(element, mass, ps)
def _matter_diffpy(self, structure):
"""
converts matter Structure object to diffpy.Structure
returns diffpy.Structure object
"""
l = structure.lattice
lat = Lattice( a=l.a, b=l.b, c=l.c, alpha=l.alpha, \
beta=l.beta, gamma=l.gamma)
stru = Structure(lattice=lat)
for a in structure:
stru.addNewAtom(atype = a.symbol, xyz = a.xyz, name = a.symbol, \
anisotropy=a.anisotropy, U=a.U, Uisoequiv=a.Uisoequiv, \
lattice=lat)
return stru
def _matter_diffpy(self, structure):
"""
converts matter Structure object to diffpy.Structure
returns diffpy.Structure object
"""
l = structure.lattice
lat = Lattice( a=l.a, b=l.b, c=l.c, alpha=l.alpha, \
beta=l.beta, gamma=l.gamma)
stru = Structure( lattice = lat)
for a in structure:
stru.addNewAtom(atype = a.symbol, xyz = a.xyz, name = a.symbol, \
anisotropy=a.anisotropy, U=a.U, Uisoequiv=a.Uisoequiv, \
lattice=lat)
return stru
def __init__(self, *args, **kwargs):
self.pdffit = {
'scale' : 1.0,
'delta1' : 0.0,
'delta2' : 0.0,
'sratio' : 1.0,
'rcut' : 0.0,
'spcgr' : 'P1',
'spdiameter' : 0.0,
'stepcut' : 0.0,
'dcell' : 6*[0.0],
'ncell' : [1, 1, 1, 0],
}
Structure.__init__(self, *args, **kwargs)
return
def doc2diffpy(doc):
""" Convert doc into diffpy Structure object. """
from numpy import asarray
from diffpy.Structure.atom import Atom
from diffpy.Structure.lattice import Lattice
from diffpy.Structure.structure import Structure
lattice = Lattice(a=doc['lattice_abc'][0][0],
b=doc['lattice_abc'][0][1],
c=doc['lattice_abc'][0][2],
alpha=doc['lattice_abc'][1][0],
beta=doc['lattice_abc'][1][1],
gamma=doc['lattice_abc'][1][2])
atoms = []
for ind, atom in enumerate(doc['atom_types']):
# encode atype as utf-8 or you will waste hours of your life
atoms.append(
Atom(atype=atom.encode('utf-8'),
xyz=asarray(doc['positions_frac'][ind])))
title = None
for sources in doc['source']:
if sources.endswith('.res') or sources.endswith('.castep'):
title = sources.split('/')[-1].split('.')[0].encode('utf-8')
return Structure(atoms, lattice, title=title)
def readStr(self, s, format='auto'):
"""Same as Structure.readStr, but update spcgr value in
self.pdffit when parser can get spacegroup.
Return instance of StructureParser used to load the data.
See Structure.readStr() for more info.
"""
p = Structure.readStr(self, s, format)
sg = getattr(p, 'spacegroup', None)
if sg: self.pdffit['spcgr'] = sg.short_name
return p
def __init__(self, qeConf):
"""the structure is initialized from PWSCF config file
'lattice' and 'structure' are automatically updated"""
self.filename = qeConf.filename
self.atomicSpecies = OrderedDict()
self.formatString = "%# .8f %# .8f %# .8f"
# optConstraints three 1/0 for each coordinate of each atom
self.optConstraints = []
self.qeConf = qeConf
self.lattice = QELattice()
self.structure = Structure(lattice=self.lattice.diffpy())
self.nat = None
self.ntyp = None
def convert_atoms_to_stru(atoms):
"""
Convert between ASE and Diffpy structural objects
Parameters
-----------
atoms: ase.Atoms object
Returns
-------
diffpy.Structure object:
"""
diffpy_atoms = []
symbols = atoms.get_chemical_symbols()
q = atoms.get_positions()
tags = atoms.get_tags()
for symbol, xyz, tag, in zip(symbols, q, tags):
d_atom = dAtom(symbol, xyz=xyz, label=tag, occupancy=1)
diffpy_atoms.append(d_atom)
stru = Structure(diffpy_atoms)
return stru
def setStructureFromQEInput(self):
""" Loads structure from PWSCF config file"""
self.atomicSpecies = OrderedDict()
self.lattice.setLatticeFromPWInput(self.qeConf)
# self.lattice = QELattice(qeConf = self.qeConf)
self.structure = Structure(lattice=self.lattice.diffpy())
self.nat = int(self.qeConf.namelist("system").param("nat"))
self.ntyp = int(self.qeConf.namelist("system").param("ntyp"))
atomicLines = self.qeConf.card("atomic_positions").lines()
self.atomicPositionsType = self.qeConf.card("atomic_positions").arg()
if self.atomicPositionsType == "bohr" or self.atomicPositionsType == "angstrom":
raise NotImplementedError
if self.atomicPositionsType == None:
self.atomicPositionsType = "alat"
for line in atomicLines:
if "!" not in line:
words = line.split()
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(numpy.array(constraint, dtype=int))
atomSymbol = words[0]
if self.atomicPositionsType == "alat":
coords = self.lattice.diffpy().fractional(numpy.array(coords[0:3]) * self.lattice.a0)
if self.atomicPositionsType == "crystal":
coords = numpy.array(coords[0:3])
self.structure.addNewAtom(atomSymbol, xyz=numpy.array(coords[0:3]))
# parse mass ATOMIC_SPECIES section:
atomicSpeciesLines = self.qeConf.card("atomic_species").lines()
for line in atomicSpeciesLines:
if "!" not in line:
atomicSpeciesWords = line.split()
element = atomicSpeciesWords[0]
mass = float(atomicSpeciesWords[1])
ps = atomicSpeciesWords[2]
self.atomicSpecies[element] = AtomicSpecies(element, mass, ps)
def _setReducedStructureFromDiffpyStructure(self,
structure,
ibrav,
massList=[],
psList=[]):
"""
structure - diffpy.Structure object
ibrav - Lattice index
psList - list of strings with potential names
diffpyStructure object will be modified with reduced atomic positions
"""
import copy
diffpyLattice = copy.deepcopy(structure.lattice)
a = diffpyLattice.a
b = diffpyLattice.b
c = diffpyLattice.c
cAB = cosd(diffpyLattice.gamma)
cBC = cosd(diffpyLattice.alpha)
cAC = cosd(diffpyLattice.beta)
qeLattice = QELattice(ibrav = ibrav, a = a, b = b, c = c, cBC = cBC, \
cAC = cAC, cAB = cAB)
qeLattice._qeInput = self._qeInput
self.lattice = qeLattice
# make a deep copy:
reducedStructure = Structure(atoms=structure)
reducedStructure.placeInLattice(Lattice(base=qeLattice.diffpy().base))
# collect atoms that are at equivalent position to some previous atom
duplicates = set([
a1 for i0, a0 in enumerate(reducedStructure)
for a1 in reducedStructure[i0 + 1:]
if self._element(a0) == self._element(a1)
and equalPositions(a0.xyz, a1.xyz, eps=1e-4)
])
# Filter out duplicate atoms. Use slice assignment so that
# reducedStructure is not replaced with a list.
reducedStructure[:] = [
a for a in reducedStructure if not a in duplicates
]
atomNames = []
for a in reducedStructure:
if self._element(a) not in atomNames:
atomNames.append(self._element(a))
atomicSpecies = {}
for i, elem in enumerate(atomNames):
if len(massList) - 1 < i:
mass = 0
else:
mass = massList[i]
if len(psList) - 1 < i:
ps = ''
else:
ps = psList[i]
atomicSpecies[elem] = (mass, ps)
self[:] = []
# convert to bohr units
self.lattice.setLattice(ibrav, self.lattice.a*1.889725989, \
self.lattice.b*1.889725989,
self.lattice.c*1.889725989)
for atom in reducedStructure:
elem = self._element(atom)
self.addNewAtom(atype = elem, xyz = atom.xyz, \
mass = atomicSpecies[elem][0], \
potential = atomicSpecies[elem][1],\
lattice = self.lattice, optConstraint = [])
class QEStructure():
def __init__(self, fname):
"""the structure is initialized from PWSCF config file
'lattice' and 'structure' are automatically updated"""
self.filename = fname
self.atomicSpecies = OrderedDict()
self.lattice = None
# optConstraints three 1/0 for each coordinate of each atom
self.optConstraints = []
self.qeConf = QEConfig(fname)
self.qeConf.parse()
self.setStructureFromPWSCF()
def setStructureFromPWSCF(self):
""" Loads structure from PWSCF config file"""
self.lattice = QELattice(fname=self.filename)
self.structure = Structure(lattice=self.lattice.diffpy())
self.nat = int(self.qeConf.namelist('system').param('nat'))
self.ntyp = int(self.qeConf.namelist('system').param('ntyp'))
atomicLines = self.qeConf.card('atomic_positions').getLines()
self.atomicPositionsType = self.qeConf.card(
'atomic_positions').argument()
if self.atomicPositionsType == 'bohr' or self.atomicPositionsType == 'angstrom':
raise NotImplementedError
if self.atomicPositionsType == None:
self.atomicPositionsType = 'alat'
for line in atomicLines:
if '!' not in line:
words = line.split()
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(numpy.array(constraint, dtype=int))
atomSymbol = words[0]
if self.atomicPositionsType == 'alat':
coords = self.lattice.diffpy().fractional(
numpy.array(coords[0:3]) * self.lattice.a0)
if self.atomicPositionsType == 'crystal':
coords = numpy.array(coords[0:3])
self.structure.addNewAtom(atomSymbol,
xyz=numpy.array(coords[0:3]))
# parse mass ATOMIC_SPECIES section:
atomicSpeciesLines = self.qeConf.card(
'atomic_species').getLines()
for line in atomicSpeciesLines:
if '!' not in line:
atomicSpeciesWords = line.split()
element = atomicSpeciesWords[0]
mass = float(atomicSpeciesWords[1])
ps = atomicSpeciesWords[2]
self.atomicSpecies[element] = AtomicSpecies(
element, mass, ps)
def saveStructureToPWSCF(self, fname=None):
"""Writes/updates structure into PWSCF config file,
if the file does not exist, new one will be created"""
if fname != None:
filename = fname
self.lattice.saveLatticeToPWSCF(filename)
qeConf = QEConfig(fname)
qeConf.parse()
else:
filename = self.filename
self.lattice.saveLatticeToPWSCF(filename)
qeConf = self.qeConf
qeConf.parse()
qeConf.namelist('system').removeParam('ntyp')
qeConf.namelist('system').removeParam('nat')
qeConf.namelist('system').addParam('ntyp', self.ntyp)
qeConf.namelist('system').addParam('nat', self.nat)
if 'atomic_positions' in qeConf.cards:
qeConf.removeCard('atomic_positions')
qeConf.createCard('atomic_positions')
qeConf.card('atomic_positions').setArgument(self.atomicPositionsType)
for atom, constraint in zip(self.structure, self.optConstraints):
if self.atomicPositionsType == 'alat':
coords = self.lattice.diffpy().cartesian(atom.xyz)
coords = str(coords / self.lattice.a)[1:-1]
else:
if self.atomicPositionsType == 'crystal':
#coords = str(atom.xyz)[1:-1]
coords = '%f.8 %f.8 %f.8' % (atom.xyz[0], atom.xyz[1],
atom.xyz[2])
else:
raise NonImplementedError
line = atom.element + ' ' + coords + ' ' + str(
constraint)[1:-1]
# line = atom.element + ' ' + coords + ' ' + str(constraint)[1:-1]
qeConf.card('atomic_positions').addLine(line)
# update ATOMIC_SPECIES card
if 'atomic_species' in qeConf.cards:
qeConf.removeCard('atomic_species')
qeConf.createCard('atomic_species')
for element, specie in self.atomicSpecies.items():
qeConf.card('atomic_species').addLine(specie.toString())
qeConf.save(filename)
def diffpy(self):
return self.structure
def setStructureFromPWOutput(self, pwscfOutputFile):
"""
Loads structure from PWSCF output file. If there was geometry
optimization (relax or vc-relax), the structure will be reinitialized
from the last step of the optimization
"""
file = open(pwscfOutputFile)
pwscfOut = file.readlines()
pseudoList = []
atomList = []
massList = []
self.atomicSpecies = OrderedDict()
self.atomicPositionsType = 'alat'
# parse beginning:
for i, line in enumerate(pwscfOut):
if 'lattice parameter (a_0)' in line:
a_0 = float(line.split()[4])
if 'bravais-lattice index' in line:
ibrav = int(line.split('=')[1])
if 'number of atoms/cell' in line:
self.nat = int(line.split('=')[1])
if 'number of atomic types' in line:
self.ntyp = int(line.split('=')[1])
if 'PseudoPot.' in line:
pseudoList.append(line.split('read from file')[1].strip())
if 'atomic species valence mass pseudopotential' in line:
for j in range(self.ntyp):
atomList.append(pwscfOut[i + j + 1].split()[0])
massList.append(float(pwscfOut[i + j + 1].split()[2]))
if 'crystal axes: (cart. coord. in units of a_0)' in line:
latticeVectors = [
[float(f) * a_0 for f in pwscfOut[i + 1].split()[3:6]],
[float(f) * a_0 for f in pwscfOut[i + 2].split()[3:6]],
[float(f) * a_0 for f in pwscfOut[i + 3].split()[3:6]]
]
self.lattice.setLatticeFromQEVectors(ibrav, latticeVectors)
if 'site n. atom positions (a_0 units)' in line:
self.structure = Structure(lattice=self.lattice.diffpy())
for n in range(self.nat):
words = pwscfOut[i + n + 1].split()
atomSymbol = words[1]
coords = [float(w) for w in words[6:9]]
constraint = []
self.optConstraints.append(
numpy.array(constraint, dtype=int))
#print numpy.array(coords[0:3])*a_0
coords = self.lattice.diffpy().fractional(
numpy.array(coords[0:3]) * a_0)
self.structure.addNewAtom(atomSymbol,
xyz=numpy.array(coords[0:3]))
for a, m, p in zip(atomList, massList, pseudoList):
self.atomicSpecies[a] = AtomicSpecies(a, m, p)
#print 'Input structure from output file: ', self.toString()
#Parse end:
# Find all geometry optimization steps
posList = [
i for i, line in enumerate(pwscfOut) if '! total energy' in line
]
lastSection = pwscfOut[posList[-1]:]
for i, line in enumerate(lastSection):
if 'CELL_PARAMETERS (alat)' in line:
latticeVectors = [
[float(f) * a_0 for f in lastSection[i + 1].split()],
[float(f) * a_0 for f in lastSection[i + 2].split()],
[float(f) * a_0 for f in lastSection[i + 3].split()]
]
self.lattice.setLatticeFromQEVectors(ibrav, latticeVectors)
#self.lattice = QELattice(ibrav = ibrav, base = latticeVectors)
print self.lattice.diffpy().base
if 'ATOMIC_POSITIONS (alat)' in line:
self.structure = Structure(lattice=self.lattice.diffpy())
for n in range(self.nat):
words = lastSection[i + n + 1].split()
atomSymbol = words[0]
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(
numpy.array(constraint, dtype=int))
coords = self.lattice.diffpy().fractional(
numpy.array(coords[0:3]) * a_0)
self.structure.addNewAtom(atomSymbol,
xyz=numpy.array(coords[0:3]))
class QEStructure():
def __init__(self, qeConf):
"""the structure is initialized from PWSCF config file
'lattice' and 'structure' are automatically updated"""
self.filename = qeConf.filename
self.atomicSpecies = OrderedDict()
self.formatString = '%# .8f %# .8f %# .8f'
# optConstraints three 1/0 for each coordinate of each atom
self.optConstraints = []
self.qeConf = qeConf
self.lattice = QELattice()
self.structure = Structure(lattice=self.lattice.diffpy())
self.nat = None
self.ntyp = None
def parseInput(self):
self.setStructureFromQEInput()
def parseOutput(self, pwscfOutputFile):
self.setStructureFromPWOutput(pwscfOutputFile)
def setStructureFromPWOutput(self, pwscfOutputFile):
"""
Loads structure from PWSCF output file. If there was geometry
optimization (relax or vc-relax), the structure will be reinitialized
from the last step of the optimization
"""
file = open(pwscfOutputFile)
pwscfOut = file.readlines()
pseudoList = []
atomList = []
massList = []
self.atomicSpecies = OrderedDict()
self.atomicPositionsType = 'alat'
# parse beginning:
for i, line in enumerate(pwscfOut):
if 'lattice parameter (a_0)' in line:
a_0 = float(line.split()[4])
if 'bravais-lattice index' in line:
ibrav = int(line.split('=')[1])
if 'number of atoms/cell' in line:
self.nat = int(line.split('=')[1])
if 'number of atomic types' in line:
self.ntyp = int(line.split('=')[1])
if 'PseudoPot.' in line:
pseudoList.append(line.split('read from file')[1].strip())
if 'atomic species valence mass pseudopotential' in line:
for j in range(self.ntyp):
atomList.append(pwscfOut[i + j + 1].split()[0])
massList.append(float(pwscfOut[i + j + 1].split()[2]))
if 'crystal axes: (cart. coord. in units of a_0)' in line:
latticeVectors = [
[float(f) * a_0 for f in pwscfOut[i + 1].split()[3:6]],
[float(f) * a_0 for f in pwscfOut[i + 2].split()[3:6]],
[float(f) * a_0 for f in pwscfOut[i + 3].split()[3:6]]
]
self.lattice.setLatticeFromQEVectors(ibrav, latticeVectors)
if 'site n. atom positions (a_0 units)' in line:
self.structure = Structure(lattice=self.lattice.diffpy())
for n in range(self.nat):
words = pwscfOut[i + n + 1].split()
atomSymbol = words[1]
coords = [float(w) for w in words[6:9]]
constraint = []
self.optConstraints.append(
numpy.array(constraint, dtype=int))
#print numpy.array(coords[0:3])*a_0
coords = self.lattice.diffpy().fractional(
numpy.array(coords[0:3]) * a_0)
self.structure.addNewAtom(atomSymbol,
xyz=numpy.array(coords[0:3]))
for a, m, p in zip(atomList, massList, pseudoList):
self.atomicSpecies[a] = AtomicSpecies(a, m, p)
#print 'Input structure from output file: ', self.toString()
#Parse end:
# Find all geometry optimization steps
posList = [
i for i, line in enumerate(pwscfOut) if '! total energy' in line
]
lastSection = pwscfOut[posList[-1]:]
for i, line in enumerate(lastSection):
if 'CELL_PARAMETERS (alat)' in line:
latticeVectors = [
[float(f) * a_0 for f in lastSection[i + 1].split()],
[float(f) * a_0 for f in lastSection[i + 2].split()],
[float(f) * a_0 for f in lastSection[i + 3].split()]
]
self.lattice.setLatticeFromQEVectors(ibrav, latticeVectors)
#self.lattice = QELattice(ibrav = ibrav, base = latticeVectors)
print self.lattice.diffpy().base
if 'ATOMIC_POSITIONS (alat)' in line:
self.structure = Structure(lattice=self.lattice.diffpy())
for n in range(self.nat):
words = lastSection[i + n + 1].split()
atomSymbol = words[0]
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(
numpy.array(constraint, dtype=int))
coords = self.lattice.diffpy().fractional(
numpy.array(coords[0:3]) * a_0)
self.structure.addNewAtom(atomSymbol,
xyz=numpy.array(coords[0:3]))
def setStructureFromQEInput(self):
""" Loads structure from PWSCF config file"""
self.atomicSpecies = OrderedDict()
self.lattice.setLatticeFromPWInput(self.qeConf)
#self.lattice = QELattice(qeConf = self.qeConf)
self.structure = Structure(lattice=self.lattice.diffpy())
self.nat = int(self.qeConf.namelist('system').param('nat'))
self.ntyp = int(self.qeConf.namelist('system').param('ntyp'))
atomicLines = self.qeConf.card('atomic_positions').lines()
self.atomicPositionsType = self.qeConf.card('atomic_positions').arg()
if self.atomicPositionsType == 'bohr' or self.atomicPositionsType == 'angstrom':
raise NotImplementedError
if self.atomicPositionsType == None:
self.atomicPositionsType = 'alat'
for line in atomicLines:
if '!' not in line:
words = line.split()
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(numpy.array(constraint, dtype=int))
atomSymbol = words[0]
if self.atomicPositionsType == 'alat':
coords = self.lattice.diffpy().fractional(
numpy.array(coords[0:3]) * self.lattice.a0)
if self.atomicPositionsType == 'crystal':
coords = numpy.array(coords[0:3])
self.structure.addNewAtom(atomSymbol,
xyz=numpy.array(coords[0:3]))
# parse mass ATOMIC_SPECIES section:
atomicSpeciesLines = self.qeConf.card('atomic_species').lines()
for line in atomicSpeciesLines:
if '!' not in line:
atomicSpeciesWords = line.split()
element = atomicSpeciesWords[0]
mass = float(atomicSpeciesWords[1])
ps = atomicSpeciesWords[2]
self.atomicSpecies[element] = AtomicSpecies(
element, mass, ps)
def toString(self):
s = self.lattice.toString() + '\n'
if self.atomicPositionsType == 'alat':
s = s + 'Atomic positions in units of lattice parametr "a":\n'
if self.atomicPositionsType == 'crystal':
s = s + 'Atomic positions in crystal coordinates:\n'
for atom, constraint in zip(self.structure, self.optConstraints):
if self.atomicPositionsType == 'alat':
coords = self.lattice.diffpy().cartesian(
atom.xyz) / self.lattice.a
coords = self.formatString % (coords[0], coords[1], coords[2])
else:
if self.atomicPositionsType == 'crystal':
coords = self.formatString % (v[0], v[1], v[2]) % (
atom.xyz[0], atom.xyz[1], atom.xyz[2])
else:
raise NonImplementedError
s = s + '%-3s'%atom.element + ' ' + coords + ' ' \
+ str(constraint)[1:-1] + '\n'
s = s + '\n'
for element, specie in self.atomicSpecies.items():
s = s + specie.toString() + '\n'
return s
def updatePWInput(self, qeConf=None):
if qeConf == None:
qeConf = self.qeConf
self.lattice.updatePWInput(qeConf)
qeConf.namelist('system').remove('ntyp')
qeConf.namelist('system').remove('nat')
qeConf.namelist('system').add('ntyp', self.ntyp)
qeConf.namelist('system').add('nat', self.nat)
if 'atomic_positions' in qeConf.cards:
qeConf.removeCard('atomic_positions')
qeConf.createCard('atomic_positions')
qeConf.card('atomic_positions').setArg(self.atomicPositionsType)
for atom, constraint in zip(self.structure, self.optConstraints):
if self.atomicPositionsType == 'alat':
coords = self.lattice.diffpy().cartesian(
atom.xyz) / self.lattice.a
coords = self.formatString % (coords[0], coords[1], coords[2])
else:
if self.atomicPositionsType == 'crystal':
coords = self.formatString % (atom.xyz[0], atom.xyz[1],
atom.xyz[2])
else:
raise NonImplementedError
line = '%-3s' % atom.element + ' ' + coords + ' ' + str(
constraint)[1:-1]
qeConf.card('atomic_positions').addLine(line)
# update ATOMIC_SPECIES card
if 'atomic_species' in qeConf.cards:
qeConf.removeCard('atomic_species')
qeConf.createCard('atomic_species')
for element, specie in self.atomicSpecies.items():
qeConf.card('atomic_species').addLine(specie.toString())
def save(self, fname=None):
"""Writes/updates structure into PW config file,
if the file does not exist, new one will be created"""
if fname != None:
filename = fname
self.lattice.save(filename)
qeConf = QEInput(fname)
qeConf.parse()
else:
filename = self.filename
self.lattice.save(filename)
qeConf = self.qeConf
self.updatePWInput(qeConf)
qeConf.save(filename)
def diffpy(self):
return self.structure
def setStructureFromPWOutput(self, pwscfOutputFile):
"""
Loads structure from PWSCF output file. If there was geometry
optimization (relax or vc-relax), the structure will be reinitialized
from the last step of the optimization
"""
file = open(pwscfOutputFile)
pwscfOut = file.readlines()
pseudoList = []
atomList = []
massList = []
self.atomicSpecies = OrderedDict()
self.atomicPositionsType = 'alat'
# parse beginning:
for i, line in enumerate(pwscfOut):
if 'lattice parameter (a_0)' in line:
a_0 = float(line.split()[4])
if 'bravais-lattice index' in line:
ibrav = int(line.split('=')[1])
if 'number of atoms/cell' in line:
self.nat = int(line.split('=')[1])
if 'number of atomic types' in line:
self.ntyp = int(line.split('=')[1])
if 'PseudoPot.' in line:
pseudoList.append(line.split('read from file')[1].strip())
if 'atomic species valence mass pseudopotential' in line:
for j in range(self.ntyp):
atomList.append(pwscfOut[i+j+1].split()[0])
massList.append(float(pwscfOut[i+j+1].split()[2]))
if 'crystal axes: (cart. coord. in units of a_0)' in line:
latticeVectors = [[float(f)*a_0 for f in pwscfOut[i + 1].split()[3:6] ],
[float(f)*a_0 for f in pwscfOut[i + 2].split()[3:6] ],
[float(f)*a_0 for f in pwscfOut[i + 3].split()[3:6] ]]
self.lattice = QELattice(ibrav = ibrav, base = latticeVectors)
if 'site n. atom positions (a_0 units)' in line:
self.structure = Structure(lattice = self.lattice.matter())
for n in range(self.nat):
words = pwscfOut[i + n + 1].split()
atomSymbol = words[1]
coords = [float(w) for w in words[6:9]]
constraint = []
self.optConstraints.append(numpy.array(constraint, dtype = int))
#print numpy.array(coords[0:3])*a_0
coords = self.lattice.matter().fractional(numpy.array(coords[0:3])*a_0)
self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
for a, m, p in zip(atomList, massList, pseudoList):
self.atomicSpecies[a] = AtomicSpecies(a, m, p)
#print 'Input structure from output file: ', self.toString()
#Parse end:
# Find all geometry optimization steps
posList = [i for i,line in enumerate(pwscfOut) if '! total energy' in line]
lastSection = pwscfOut[posList[-1]:]
for i, line in enumerate(lastSection):
if 'CELL_PARAMETERS (alat)' in line:
latticeVectors = [[float(f)*a_0 for f in lastSection[i + 1].split() ],
[float(f)*a_0 for f in lastSection[i + 2].split() ],
[float(f)*a_0 for f in lastSection[i + 3].split() ]]
self.lattice = QELattice(ibrav = ibrav, base = latticeVectors)
print self.lattice.matter().base
if 'ATOMIC_POSITIONS (alat)' in line:
self.structure = Structure(lattice = self.lattice.matter())
for n in range(self.nat):
words = lastSection[i + n + 1].split()
atomSymbol = words[0]
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(numpy.array(constraint, dtype = int))
#print numpy.array(coords[0:3])*a_0
coords = self.lattice.matter().fractional(numpy.array(coords[0:3])*a_0)
self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
class QEStructure():
def __init__(self, qeConf):
"""the structure is initialized from PWSCF config file
'lattice' and 'structure' are automatically updated"""
self.filename = qeConf.filename
self.atomicSpecies = OrderedDict()
self.formatString = '%# .8f %# .8f %# .8f'
# optConstraints three 1/0 for each coordinate of each atom
self.optConstraints = []
self.qeConf = qeConf
#self.qeConf.parse()
#self.setStructureFromQEInput()
self.lattice = None
self.structure = None
self.nat = None
self.ntyp = None
def parseInput(self):
self.setStructureFromQEInput()
def parseOutput(self, pwscfOutputFile):
self.setStructureFromPWOutput(pwscfOutputFile)
# def _parseAtomicPositions(self, pwscfOut):
# for n in range(self.nat):
# words = pwscfOut[i + n + 1].split()
# atomSymbol = words[0]
# coords = [float(w) for w in words[1:4]]
# constraint = []
# if len(words) > 4:
# constraint = [int(c) for c in words[4:7]]
# self.optConstraints.append(numpy.array(constraint, dtype = int))
# print numpy.array(coords[0:3])*a_0
# coords = self.lattice.matter().fractional(numpy.array(coords[0:3])*a_0)
# self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
def setStructureFromPWOutput(self, pwscfOutputFile):
"""
Loads structure from PWSCF output file. If there was geometry
optimization (relax or vc-relax), the structure will be reinitialized
from the last step of the optimization
"""
file = open(pwscfOutputFile)
pwscfOut = file.readlines()
pseudoList = []
atomList = []
massList = []
self.atomicSpecies = OrderedDict()
self.atomicPositionsType = 'alat'
# parse beginning:
for i, line in enumerate(pwscfOut):
if 'lattice parameter (a_0)' in line:
a_0 = float(line.split()[4])
if 'bravais-lattice index' in line:
ibrav = int(line.split('=')[1])
if 'number of atoms/cell' in line:
self.nat = int(line.split('=')[1])
if 'number of atomic types' in line:
self.ntyp = int(line.split('=')[1])
if 'PseudoPot.' in line:
pseudoList.append(line.split('read from file')[1].strip())
if 'atomic species valence mass pseudopotential' in line:
for j in range(self.ntyp):
atomList.append(pwscfOut[i+j+1].split()[0])
massList.append(float(pwscfOut[i+j+1].split()[2]))
if 'crystal axes: (cart. coord. in units of a_0)' in line:
latticeVectors = [[float(f)*a_0 for f in pwscfOut[i + 1].split()[3:6] ],
[float(f)*a_0 for f in pwscfOut[i + 2].split()[3:6] ],
[float(f)*a_0 for f in pwscfOut[i + 3].split()[3:6] ]]
self.lattice = QELattice(ibrav = ibrav, base = latticeVectors)
if 'site n. atom positions (a_0 units)' in line:
self.structure = Structure(lattice = self.lattice.matter())
for n in range(self.nat):
words = pwscfOut[i + n + 1].split()
atomSymbol = words[1]
coords = [float(w) for w in words[6:9]]
constraint = []
self.optConstraints.append(numpy.array(constraint, dtype = int))
#print numpy.array(coords[0:3])*a_0
coords = self.lattice.matter().fractional(numpy.array(coords[0:3])*a_0)
self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
for a, m, p in zip(atomList, massList, pseudoList):
self.atomicSpecies[a] = AtomicSpecies(a, m, p)
#print 'Input structure from output file: ', self.toString()
#Parse end:
# Find all geometry optimization steps
posList = [i for i,line in enumerate(pwscfOut) if '! total energy' in line]
lastSection = pwscfOut[posList[-1]:]
for i, line in enumerate(lastSection):
if 'CELL_PARAMETERS (alat)' in line:
latticeVectors = [[float(f)*a_0 for f in lastSection[i + 1].split() ],
[float(f)*a_0 for f in lastSection[i + 2].split() ],
[float(f)*a_0 for f in lastSection[i + 3].split() ]]
self.lattice = QELattice(ibrav = ibrav, base = latticeVectors)
print self.lattice.matter().base
if 'ATOMIC_POSITIONS (alat)' in line:
self.structure = Structure(lattice = self.lattice.matter())
for n in range(self.nat):
words = lastSection[i + n + 1].split()
atomSymbol = words[0]
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(numpy.array(constraint, dtype = int))
#print numpy.array(coords[0:3])*a_0
coords = self.lattice.matter().fractional(numpy.array(coords[0:3])*a_0)
self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
#self.lattice.ibrav = ibrav
#print 'Output structure from output file: ', self.toString()
def setStructureFromQEInput(self):
""" Loads structure from PWSCF config file"""
self.atomicSpecies = OrderedDict()
self.lattice = QELattice(qeConf = self.qeConf)
self.structure = Structure(lattice = self.lattice.matter())
self.nat = int(self.qeConf.namelist('system').param('nat'))
self.ntyp = int(self.qeConf.namelist('system').param('ntyp'))
atomicLines = self.qeConf.card('atomic_positions').lines()
self.atomicPositionsType = self.qeConf.card('atomic_positions').arg()
if self.atomicPositionsType == 'bohr' or self.atomicPositionsType == 'angstrom':
raise NotImplementedError
if self.atomicPositionsType == None:
self.atomicPositionsType = 'alat'
for line in atomicLines:
if '!' not in line:
words = line.split()
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(numpy.array(constraint, dtype = int))
atomSymbol = words[0]
if self.atomicPositionsType == 'alat':
coords = self.lattice.matter().fractional(numpy.array(coords[0:3])*self.lattice.a0)
if self.atomicPositionsType == 'crystal':
coords = numpy.array(coords[0:3])
self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
# parse mass ATOMIC_SPECIES section:
atomicSpeciesLines = self.qeConf.card('atomic_species').lines()
for line in atomicSpeciesLines:
if '!' not in line:
atomicSpeciesWords = line.split()
element = atomicSpeciesWords[0]
mass = float(atomicSpeciesWords[1])
ps = atomicSpeciesWords[2]
self.atomicSpecies[element] = AtomicSpecies(element, mass, ps)
def toString(self):
s = self.lattice.toString() + '\n'
if self.atomicPositionsType == 'alat':
s = s + 'Atomic positions in units of lattice parametr "a":\n'
if self.atomicPositionsType == 'crystal':
s = s + 'Atomic positions in crystal coordinates:\n'
for atom, constraint in zip(self.structure, self.optConstraints):
if self.atomicPositionsType == 'alat':
coords = self.lattice.matter().cartesian(atom.xyz)/self.lattice.a
coords = self.formatString%(coords[0], coords[1], coords[2])
#coords = str(coords/self.lattice.a)[1:-1]
else:
if self.atomicPositionsType == 'crystal':
#coords = str(atom.xyz)[1:-1]
coords = self.formatString%(v[0], v[1], v[2])%(atom.xyz[0], atom.xyz[1], atom.xyz[2])
else:
raise NonImplementedError
s = s + '%-3s'%atom.element + ' ' + coords + ' ' \
+ str(constraint)[1:-1] + '\n'
s = s + '\n'
for element, specie in self.atomicSpecies.items():
s = s + specie.toString() + '\n'
return s
def updatePWInput(self, qeConf = None):
if qeConf == None:
qeConf = self.qeConf
self.lattice.updatePWInput(qeConf)
qeConf.namelist('system').remove('ntyp')
qeConf.namelist('system').remove('nat')
qeConf.namelist('system').add('ntyp', self.ntyp)
qeConf.namelist('system').add('nat', self.nat)
if 'atomic_positions' in qeConf.cards:
qeConf.removeCard('atomic_positions')
qeConf.createCard('atomic_positions')
qeConf.card('atomic_positions').setArg(self.atomicPositionsType)
for atom, constraint in zip(self.structure, self.optConstraints):
if self.atomicPositionsType == 'alat':
coords = self.lattice.matter().cartesian(atom.xyz)/self.lattice.a
coords = self.formatString%(coords[0], coords[1], coords[2])
else:
if self.atomicPositionsType == 'crystal':
#coords = str(atom.xyz)[1:-1]
coords = self.formatString%(atom.xyz[0], atom.xyz[1], atom.xyz[2])
else:
raise NonImplementedError
line = '%-3s'%atom.element + ' ' + coords + ' ' + str(constraint)[1:-1]
# line = atom.element + ' ' + coords + ' ' + str(constraint)[1:-1]
qeConf.card('atomic_positions').addLine(line)
# update ATOMIC_SPECIES card
if 'atomic_species' in qeConf.cards:
qeConf.removeCard('atomic_species')
qeConf.createCard('atomic_species')
for element, specie in self.atomicSpecies.items():
qeConf.card('atomic_species').addLine(specie.toString())
def save(self, fname = None):
"""Writes/updates structure into PW config file,
if the file does not exist, new one will be created"""
if fname != None:
filename = fname
self.lattice.save(filename)
qeConf = QEInput(fname)
qeConf.parse()
else:
filename = self.filename
self.lattice.save(filename)
qeConf = self.qeConf
#qeConf.parse()
self.updatePWInput(qeConf )
qeConf.save(filename)
def diffpy(self):
return self.structure
def test_load_matter(self):
try:
from matter import Structure, Atom, Lattice
except ImportError:
return
at1 = Atom('V', [0., 0., 0.])
at2 = Atom('V', [0.5, 0., 0.])
at3 = Atom('V', [0., 0.5, 0.])
at4 = Atom('V', [0., 0., 0.5])
at5 = Atom('V', [0.5, 0.5, 0.])
at6 = Atom('V', [0., 0.5, 0.5])
at7 = Atom('V', [0.5, 0., 0.5])
at8 = Atom('V', [0.5, 0.5, 0.5])
at9 = Atom('V', [0.25, 0.25, 0.25])
at10 = Atom('Fe', [0.75, 0.25, 0.25])
at11 = Atom('V', [0.75, 0.75, 0.25])
at12 = Atom('Fe', [0.25, 0.75, 0.25])
at13 = Atom('Fe', [0.25, 0.25, 0.75])
at14 = Atom('V', [0.75, 0.25, 0.75])
at15 = Atom('Fe', [0.75, 0.75, 0.75])
at16 = Atom('V', [0.25, 0.75, 0.75])
# set a in angstrom
a = 2. * 5.663 / 1.889725989
struct = Structure( [ at1, at2, at3, at4, at5, at6, at7, at8, at9, \
at10, at11, at12, at13, at14, at15, at16], \
lattice = Lattice(a, a, a, 90, 90, 90) )
#print struct
massList = [50.9415, 55.847]
psList = ['V.pbe-n-van.UPF', 'Fe.pbe-nd-rrkjus.UPF']
self.input.structure.load(source = 'matter', structure = struct, \
ibrav = 2, massList = massList, psList = psList)
answer1 = """"Face Centered Cubic" cell:
-5.66300000 0.00000000 5.66300000
0.00000000 5.66300000 5.66300000
-5.66300000 5.66300000 0.00000000
Atomic positions in units of lattice parametr "a":
V 0.00000000 0.00000000 0.00000000
V 0.50000000 0.00000000 0.00000000
V 0.25000000 0.25000000 0.25000000
Fe 0.75000000 0.25000000 0.25000000
V 50.9415 V.pbe-n-van.UPF
Fe 55.8470 Fe.pbe-nd-rrkjus.UPF
"""
self.assertEqual(str(self.input.structure), answer1)
self.input.structure.load(source = 'matter', structure = struct, \
massList = massList, psList = psList)
answer2 = """"generic" cell:
11.32600000 0.00000000 0.00000000
0.00000000 11.32600000 0.00000000
0.00000000 0.00000000 11.32600000
Atomic positions in units of lattice parametr "a":
V 0.00000000 0.00000000 0.00000000
V 2.99673076 0.00000000 0.00000000
V 0.00000000 2.99673076 0.00000000
V 0.00000000 0.00000000 2.99673076
V 2.99673076 2.99673076 0.00000000
V 0.00000000 2.99673076 2.99673076
V 2.99673076 0.00000000 2.99673076
V 2.99673076 2.99673076 2.99673076
V 1.49836538 1.49836538 1.49836538
Fe 4.49509614 1.49836538 1.49836538
V 4.49509614 4.49509614 1.49836538
Fe 1.49836538 4.49509614 1.49836538
Fe 1.49836538 1.49836538 4.49509614
V 4.49509614 1.49836538 4.49509614
Fe 4.49509614 4.49509614 4.49509614
V 1.49836538 4.49509614 4.49509614
V 50.9415 V.pbe-n-van.UPF
Fe 55.8470 Fe.pbe-nd-rrkjus.UPF
"""
self.assertEqual(str(self.input.structure), answer2)
def diffpy(self):
stru = Structure(lattice=self.lattice.diffpy())
for atom in self:
stru.addNewAtom(atype = atom.element, xyz = atom.xyz, \
lattice = self.lattice.diffpy() )
return stru
class QEStructure():
def __init__(self, qeConf):
"""the structure is initialized from PWSCF config file
'lattice' and 'structure' are automatically updated"""
self.filename = qeConf.filename
self.atomicSpecies = OrderedDict()
self.formatString = '%# .8f %# .8f %# .8f'
# optConstraints three 1/0 for each coordinate of each atom
self.optConstraints = []
self.qeConf = qeConf
self.lattice = QELattice()
self.structure = Structure(lattice = self.lattice.diffpy())
self.nat = None
self.ntyp = None
self.atomicPositionsType = 'crystal'
def atomLabels(self):
labels = []
for l in self.atomicSpecies:
labels.append(l)
return labels
def parseInput(self):
self.setStructureFromQEInput()
def parseOutput(self, pwscfOutputFile):
self.setStructureFromPWOutput(pwscfOutputFile)
def setStructureFromPWOutput(self, pwscfOutputFile):
"""
Loads structure from PWSCF output file. If there was geometry
optimization (relax or vc-relax), the structure will be reinitialized
from the last step of the optimization
"""
file = open(pwscfOutputFile)
pwscfOut = file.readlines()
pseudoList = []
atomList = []
massList = []
self.atomicSpecies = OrderedDict()
self.atomicPositionsType = 'alat'
# parse beginning:
for i, line in enumerate(pwscfOut):
if 'lattice parameter (a_0)' in line:
a_0 = float(line.split()[4])
if 'bravais-lattice index' in line:
ibrav = int(line.split('=')[1])
if 'number of atoms/cell' in line:
self.nat = int(line.split('=')[1])
if 'number of atomic types' in line:
self.ntyp = int(line.split('=')[1])
if 'PseudoPot.' in line:
pseudoList.append(line.split('read from file')[1].strip())
if 'atomic species valence mass pseudopotential' in line:
for j in range(self.ntyp):
atomList.append(pwscfOut[i+j+1].split()[0])
massList.append(float(pwscfOut[i+j+1].split()[2]))
if 'crystal axes: (cart. coord. in units of a_0)' in line:
latticeVectors = [[float(f)*a_0 for f in pwscfOut[i + 1].split()[3:6] ],
[float(f)*a_0 for f in pwscfOut[i + 2].split()[3:6] ],
[float(f)*a_0 for f in pwscfOut[i + 3].split()[3:6] ]]
self.lattice.setLatticeFromQEVectors(ibrav, latticeVectors)
if 'site n. atom positions (a_0 units)' in line:
self.structure = Structure(lattice = self.lattice.diffpy())
for n in range(self.nat):
words = pwscfOut[i + n + 1].split()
atomSymbol = words[1]
coords = [float(w) for w in words[6:9]]
constraint = []
self.optConstraints.append(numpy.array(constraint, dtype = int))
#print numpy.array(coords[0:3])*a_0
coords = self.lattice.diffpy().fractional(numpy.array(coords[0:3])*a_0)
self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
for a, m, p in zip(atomList, massList, pseudoList):
self.atomicSpecies[a] = AtomicSpecies(a, m, p)
#print 'Input structure from output file: ', self.toString()
#Parse end:
# Find all geometry optimization steps
posList = [i for i,line in enumerate(pwscfOut) if '! total energy' in line]
lastSection = pwscfOut[posList[-1]:]
for i, line in enumerate(lastSection):
if 'CELL_PARAMETERS (alat)' in line:
latticeVectors = [[float(f)*a_0 for f in lastSection[i + 1].split() ],
[float(f)*a_0 for f in lastSection[i + 2].split() ],
[float(f)*a_0 for f in lastSection[i + 3].split() ]]
self.lattice.setLatticeFromQEVectors(ibrav, latticeVectors)
#self.lattice = QELattice(ibrav = ibrav, base = latticeVectors)
#print self.lattice.diffpy().base
if 'ATOMIC_POSITIONS (alat)' in line:
self.structure = Structure(lattice = self.lattice.diffpy())
for n in range(self.nat):
words = lastSection[i + n + 1].split()
atomSymbol = words[0]
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(numpy.array(constraint, dtype = int))
coords = self.lattice.diffpy().fractional(numpy.array(coords[0:3])*a_0)
self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
def setStructureFromQEInput(self):
""" Loads structure from PWSCF config file"""
self.atomicSpecies = OrderedDict()
self.lattice.setLatticeFromPWInput(self.qeConf)
#self.lattice = QELattice(qeConf = self.qeConf)
self.structure = Structure(lattice = self.lattice.diffpy())
self.nat = self.ntyp = None
self.filename = self.qeConf.filename
self.optConstraints = []
if 'system' in self.qeConf.namelists:
self.nat = int(self.qeConf.namelist('system').param('nat'))
self.ntyp = int(self.qeConf.namelist('system').param('ntyp'))
if 'atomic_positions' in self.qeConf.cards:
atomicLines = self.qeConf.card('atomic_positions').lines()
self.atomicPositionsType = self.qeConf.card('atomic_positions').arg()
if self.atomicPositionsType == 'bohr' or self.atomicPositionsType == 'angstrom':
raise NotImplementedError
if self.atomicPositionsType == None:
self.atomicPositionsType = 'alat'
for line in atomicLines:
if '!' not in line:
words = line.split()
coords = [float(w) for w in words[1:4]]
constraint = []
if len(words) > 4:
constraint = [int(c) for c in words[4:7]]
self.optConstraints.append(numpy.array(constraint, dtype = int))
atomSymbol = words[0]
if self.atomicPositionsType == 'alat':
coords = self.lattice.diffpy().fractional(numpy.array(coords[0:3])*self.lattice.a0)
if self.atomicPositionsType == 'crystal':
coords = numpy.array(coords[0:3])
self.structure.addNewAtom(atomSymbol, xyz = numpy.array(coords[0:3]))
# parse mass ATOMIC_SPECIES section:
if 'atomic_species' in self.qeConf.cards:
atomicSpeciesLines = self.qeConf.card('atomic_species').lines()
for line in atomicSpeciesLines:
if '!' not in line:
if line.strip() != '':
atomicSpeciesWords = line.split()
element = atomicSpeciesWords[0]
mass = 0
ps = ''
if len(atomicSpeciesWords) > 1 :
mass = float(atomicSpeciesWords[1])
if len(atomicSpeciesWords) > 2:
ps = atomicSpeciesWords[2]
self.atomicSpecies[element] = AtomicSpecies(element, mass, ps)
def load(self, source, **args):
task = {
'diffpy': self.setStructureFromDiffpyStructure
}
if source == 'diffpy':
if 'ibrav' in args and args['ibrav'] != 0:
task['diffpy'] = self.setReducedStructureFromDiffpyStructure
task[source](**args)
self.updatePWInput(qeConf = self.qeConf)
def setStructureFromDiffpyStructure(self, structure, massList = [], psList = [], ibrav = 0):
"""
structure - diffpy.Structure object
ibrav - Lattice index
psList - list of strings with pseudopotential names
diffpyStructure object will be modified with reduced atomic positions
"""
diffpyLattice = structure.lattice
self.structure = structure
#set lattice and convert to bohr units
qeLattice = QELattice(ibrav = 0, a = 1.889725989, base = diffpyLattice.base)
self.lattice = qeLattice
self.lattice.type = 'generic cubic'
atomNames = []
for a in structure:
if self._element(a) not in atomNames:
atomNames.append(self._element(a))
#print atomNames
#print len(massList)
for i, elem in enumerate(atomNames):
if len(massList) - 1 < i:
mass = 0
else:
mass = massList[i]
if len(psList) - 1 < i:
ps = ''
else:
ps = psList[i]
self.atomicSpecies[elem] = AtomicSpecies(elem, mass, ps)
for atom in structure:
self.optConstraints.append([])
# for i, atom in enumerate(structure):
# elem = self._element(atom)
# if len(massList) - 1 < i:
# mass = 0
# else:
# mass = massList[i]
# if len(psList) - 1 < i:
# ps = ''
# else:
# ps = psList[i]
# self.atomicSpecies[elem] = AtomicSpecies(elem, mass, ps)
# self.optConstraints.append([])
# for atom, mass, ps in zip(structure, massList, psList):
# elem = self._element(atom)
# self.atomicSpecies[elem] = AtomicSpecies(elem, mass, ps)
# self.optConstraints.append([])
self.nat = len(structure)
self.ntyp = len(self.atomicSpecies)
def setReducedStructureFromDiffpyStructure(self, structure, ibrav, massList = [], psList = []):
"""
structure - diffpy.Structure object
ibrav - Lattice index
psList - list of strings with pseudopotential names
diffpyStructure object will be modified with reduced atomic positions
"""
#self.atomicSpecies = OrderedDict()
#self.optConstraints = []
#self.atomicPositionsType = 'crystal'
diffpyLattice = structure.lattice
a = diffpyLattice.a
b = diffpyLattice.b
c = diffpyLattice.c
cAB = cosd(diffpyLattice.gamma)
cBC = cosd(diffpyLattice.alpha)
cAC = cosd(diffpyLattice.beta)
qeLattice = QELattice(ibrav = ibrav, a = a, b = b, c = c, cBC = cBC, \
cAC = cAC, cAB = cAB)
self.lattice = qeLattice
# make a deep copy (does not wok now)
#reducedStructure = Structure(diffpyStructure)
reducedStructure = structure
reducedStructure.placeInLattice(Lattice(base=qeLattice.diffpy().base))
# collect atoms that are at equivalent position to some previous atom
duplicates = set([a1
for i0, a0 in enumerate(reducedStructure) for a1 in reducedStructure[i0+1:]
if self._element(a0) == self._element(a1) and equalPositions(a0.xyz, a1.xyz, eps=1e-4)])
# Filter out duplicate atoms. Use slice assignment so that
# reducedStructure is not replaced with a list.
reducedStructure[:] = [a for a in reducedStructure if not a in duplicates]
self.structure = reducedStructure
atomNames = []
for a in reducedStructure:
if self._element(a) not in atomNames:
atomNames.append(self._element(a))
#print atomNames
#print len(massList)
for i, elem in enumerate(atomNames):
if len(massList) - 1 < i:
mass = 0
else:
mass = massList[i]
if len(psList) - 1 < i:
ps = ''
else:
ps = psList[i]
#print mass, ps
# atomDict[a] =
# for i, atom in enumerate(reducedStructure):
# elem = self._element(atom)
# if len(massList) - 1 < i:
# mass = 0
# else:
# mass = massList[i]
# if len(psList) - 1 < i:
# ps = ''
# else:
# ps = psList[i]
self.atomicSpecies[elem] = AtomicSpecies(elem, mass, ps)
for atom in reducedStructure:
self.optConstraints.append([])
# convert to bohr units
self.lattice.setLattice(ibrav, self.lattice.a*1.889725989, \
self.lattice.b*1.889725989,
self.lattice.c*1.889725989)
self.nat = len(reducedStructure)
self.ntyp = len(self.atomicSpecies)
# use rstrip to avoid duplicate line feed
#print reducedStructure.writeStr(format='discus').rstrip()
#print reducedStructure.writeStr(format='discus')
#print reducedStructure.writeStr().rstrip()
#print reducedStructure
#self.lattice = setLatticeFromDiffpyLattice(structure.lattice, ibrav)
# def toString(self):
# s = self.lattice.toString() + '\n'
# if self.atomicPositionsType == 'alat':
# s = s + 'Atomic positions in units of lattice parametr "a":\n'
# if self.atomicPositionsType == 'crystal':
# s = s + 'Atomic positions in crystal coordinates:\n'
# for atom, constraint in zip(self.structure, self.optConstraints):
# if self.atomicPositionsType == 'alat':
# coords = self.lattice.diffpy().cartesian(atom.xyz)/self.lattice.a
# coords = self.formatString%(coords[0], coords[1], coords[2])
# else:
# if self.atomicPositionsType == 'crystal':
# coords = self.formatString%(atom.xyz[0], atom.xyz[1], atom.xyz[2])
# else:
# raise NonImplementedError
# s = s + '%-3s'%self._element(atom) + ' ' + coords + ' ' \
# + str(constraint)[1:-1] + '\n'
# s = s + '\n'
# for element, specie in self.atomicSpecies.items():
# s = s + specie.toString() + '\n'
# return s
def toString(self, string = None):
if string != None:
string = self.lattice.toString(string = string)
qeConf = QEInput(config = string)
qeConf.parse()
else:
if self.qeConf != None:
qeConf = self.qeConf
else:
qeConf = QEInput(config = '')
self.updatePWInput(qeConf)
return qeConf.toString()
def updatePWInput(self, qeConf = None):
if qeConf == None:
qeConf = self.qeConf
self.lattice.updatePWInput(qeConf)
if 'system' not in qeConf.namelists:
qeConf.addNamelist('system')
qeConf.namelist('system').remove('ntyp')
qeConf.namelist('system').remove('nat')
if self.ntyp != None:
qeConf.namelist('system').add('ntyp', self.ntyp)
if self.nat != None:
qeConf.namelist('system').add('nat', self.nat)
if len(qeConf.namelist('system').params) == 0:
qeConf.removeNamelist('system')
if 'atomic_positions' in qeConf.cards:
qeConf.removeCard('atomic_positions')
qeConf.createCard('atomic_positions')
qeConf.card('atomic_positions').setArg(self.atomicPositionsType)
for atom, constraint in zip(self.structure, self.optConstraints):
if self.atomicPositionsType == 'alat':
coords = self.lattice.diffpy().cartesian(atom.xyz)/self.lattice.a
coords = self.formatString%(coords[0], coords[1], coords[2])
else:
if self.atomicPositionsType == 'crystal':
coords = self.formatString%(atom.xyz[0], atom.xyz[1], atom.xyz[2])
else:
raise NonImplementedError
line = '%-3s'%self._element(atom) + ' ' + coords + ' ' + str(constraint)[1:-1]
qeConf.card('atomic_positions').addLine(line)
if len(qeConf.card('atomic_positions').lines()) == 0:
qeConf.removeCard('atomic_positions')
# update ATOMIC_SPECIES card
if 'atomic_species' in qeConf.cards:
qeConf.removeCard('atomic_species')
qeConf.createCard('atomic_species')
for element, specie in self.atomicSpecies.items():
qeConf.card('atomic_species').addLine(specie.toString())
if len(qeConf.card('atomic_species').lines()) == 0:
qeConf.removeCard('atomic_species')
def save(self, fname = None):
"""Writes/updates structure into PW config file,
if the file does not exist, new one will be created"""
filename = fname
if fname != None:
self.lattice.save(filename)
qeConf = QEInput(fname)
qeConf.parse()
else:
filename = self.filename
self.lattice.save(filename)
qeConf = self.qeConf
self.updatePWInput(qeConf)
qeConf.save(filename)
def diffpy(self):
return self.structure
def _element(self, atom):
"""
Is needed for suport both diffpy and matter classess
"""
if 'element' in dir(atom):
return atom.element
else:
if 'symbol' in dir(atom):
return atom.symbol
else:
raise
def _setReducedStructureFromDiffpyStructure(self, structure, ibrav, massList = [], psList = []):
"""
structure - diffpy.Structure object
ibrav - Lattice index
psList - list of strings with potential names
diffpyStructure object will be modified with reduced atomic positions
"""
import copy
diffpyLattice = copy.deepcopy(structure.lattice)
a = diffpyLattice.a
b = diffpyLattice.b
c = diffpyLattice.c
cAB = cosd(diffpyLattice.gamma)
cBC = cosd(diffpyLattice.alpha)
cAC = cosd(diffpyLattice.beta)
qeLattice = QELattice(ibrav = ibrav, a = a, b = b, c = c, cBC = cBC, \
cAC = cAC, cAB = cAB)
qeLattice._qeInput = self._qeInput
self.lattice = qeLattice
# make a deep copy:
reducedStructure = Structure(atoms = structure)
reducedStructure.placeInLattice(Lattice(base=qeLattice.diffpy().base))
# collect atoms that are at equivalent position to some previous atom
duplicates = set([a1
for i0, a0 in enumerate(reducedStructure) for a1 in reducedStructure[i0+1:]
if self._element(a0) == self._element(a1) and equalPositions(a0.xyz, a1.xyz, eps=1e-4)])
# Filter out duplicate atoms. Use slice assignment so that
# reducedStructure is not replaced with a list.
reducedStructure[:] = [a for a in reducedStructure if not a in duplicates]
atomNames = []
for a in reducedStructure:
if self._element(a) not in atomNames:
atomNames.append(self._element(a))
atomicSpecies = {}
for i, elem in enumerate(atomNames):
if len(massList) - 1 < i:
mass = 0
else:
mass = massList[i]
if len(psList) - 1 < i:
ps = ''
else:
ps = psList[i]
atomicSpecies[elem] = (mass, ps)
self[:] = []
# convert to bohr units
self.lattice.setLattice(ibrav, self.lattice.a*1.889725989, \
self.lattice.b*1.889725989,
self.lattice.c*1.889725989)
for atom in reducedStructure:
elem = self._element(atom)
self.addNewAtom(atype = elem, xyz = atom.xyz, \
mass = atomicSpecies[elem][0], \
potential = atomicSpecies[elem][1],\
lattice = self.lattice, optConstraint = [])
def diffpy(self):
stru = Structure(lattice = self.lattice.diffpy())
for atom in self:
stru.addNewAtom(atype = atom.element, xyz = atom.xyz, \
lattice = self.lattice.diffpy() )
return stru
a = 5.2
c = 6.3
base = [[1, 0, 0], [-1. / 2., math.sqrt(3.) / 2., 0.], [0, 0, c / a]]
myLattice.setLatBase(base)
print myLattice.base
print "baserot:"
print myLattice.baserot
myLattice.setLatPar(5.2, 5.2, 6.3, gamma=120.0, baserot=myLattice.baserot)
print myLattice.base
#myLattice.setLatBase(numpy.array(base)*a)
#print myLattice
#print myLattice.abcABG()
myStruct = Structure(myAtoms, myLattice)
# fractional coordinates:
myStruct[0].xyz[:] = [
0,
0,
0,
]
myStruct[1].xyz[:] = [
1,
2,
3,
]
print myStruct
