def __init__(self, qdyn_outputs, time_unit="ps", step_size=None):
self.analysed = []
start_time = 0
self.time_unit = time_unit
for i, output in enumerate(qdyn_outputs):
try:
qdo = QDynOutput(output, time_unit,
step_size=step_size,
start_time=start_time)
self.analysed.append(qdo)
except QDynOutputError as e:
raise QAnalyseDynsError("{}: {}".format(output, e))
start_time = qdo.time_end
self.n_evb_states = self.analysed[0].header.nstates
self.en_section_keys = self.analysed[0].map_en_section.keys()
self.qen_section_keys = self.analysed[0].map_qen_section.keys()
def qdo2(self):
return QDynOutput("data/qdyn6.log")
def qdo1(self):
return QDynOutput("data/qdyn5.log")