def gammaDispersion(self, *pathNPoints):
#self.pw.input.parse()
#self.matdyn.input.parse()
self.dispersion = PHDispersion(self.pw.input.structure.lattice,
self.matdyn)
if self.freqs.fitter.type != 'polynom':
raise Exception('This method is only relevant for polynomial fit')
self.dispersion = PHDispersion(self.pw.input.structure.lattice,
self.matdyn)
self.dispersion.setPath(*pathNPoints)
self.dispersion.setValues(-self.freqs.coeff()[:, :, -1])
self.dispersion.save('gamma_disp')
self.dispersion.plot()
def __init__(self,
filename=None,
configString=None,
sectionList=None,
taskList=None):
QECalc.__init__(self)
# tasks definition:
# specify taskName/taskConstructur pairs
self._taskSpec = [['pw', PWTask], ['ph', PHTask], ['q2r', Q2RTask],
['matdyn', MatdynTask]]
# Merging map sets tasks to be merged. Last two columns identify name
# of default task (its input and output objects will be directly
#accessible) and last column is the name of merged task object (e.g.'pwph')
#is not implemented yet !!!!
self._mergingMap = [
['pw', 'ph', 'pw', 'pwph'],
]
self._populateTasks(filename, configString, sectionList, taskList)
self.pwph = PWPHMerger(self.pw, self.ph, cleanOutDir=True)
self.taskList = [self.pwph, self.q2r, self.matdyn]
self._dispersion = PHDispersion(self.pw.input.structure.lattice,
self.matdyn)
self.dos = PhononDOS(self.matdyn)
[matdyn.x]
# input/output files relevant to multiple phonon calculation
matdynInput: matdyn.in
matdynOutput: matdyn.out
flfrc: mgb2666.fc
"""
if __name__ == "__main__":
matdyn = MatdynTask(configString=configString)
pw = PWTask(configString=configString)
pw.input.parse()
matdyn.input.parse()
matdyn.syncSetting()
phDisp = PHDispersion(pw.input.structure.lattice, matdyn)
#phDisp.launch('M', 'Gamma', 'A', 'L', 200, 200, 200)
nP = 100
phDisp.launch('Gamma', 'K', 'M', 'Gamma', 'A', 'H', 'L', 'A', nP, nP, nP,
nP, nP, nP, nP)
#phDisp.launch('Gamma', 'H', nP)
#phDisp.launch('Gamma', 'K', 'M', 'Gamma', nP , nP, nP)
#phDisp.launch( 'Gamma', 'K', nP )
# phDisp.solveIndex((0,0,0), [-0.1,0.2,0.4])
# matdyn.output.parse()
#
# Pol, Omegas, qPoints = matdyn.output.property('multi phonon')
# Pol2 = Pol.reshape(Pol.shape[0], Pol.shape[1], Pol.shape[2]*Pol.shape[3])