def add_temp(data,ltemp=[]):
set_completer(2)
try:
for string in data:
if "range" in string:
Ti,Tf,dT = string.split("range(")[1].split(")")[0].split(",")
Ti,Tf,dT = float(Ti),float(Tf),float(dT)
nsteps = int(round(1.0*(Tf-Ti)/dT))+1
ltemp += [Ti+idx*dT for idx in range(nsteps)]
else:
ltemp.append(float(string))
ltemp = uniquify_flist(ltemp,eps=1e-3)
except:
print IBLANK1+"invalid line..."
return sorted(ltemp)
def returnpoints(self, E):
salpha, Valpha = self.get_first()
somega, Vomega = self.get_last()
# add first point
rtn_points = [salpha]
# find points
si, Vi = self.get_first()
sj = min(si + DS_RPT, somega)
Vj = self(sj)
while True:
# break?
if abs(sj - somega) < EPS_MEPS: break
# Energy really close to Vj?
if abs(Vj - E) < EPS_MEPE:
rtn_points.append(sj)
# Energy between? Then get return point
elif (Vi < E < Vj) or (Vi > E > Vj):
guess = (si + sj) / 2.0
rpoint = newton(self.relative, guess, args=(E, ))
if si < rpoint < sj: rtn_points.append(rpoint)
# update
si, Vi = sj, Vj
sj = min(si + DS_RPT, somega)
Vj = self(sj)
# add last point
rtn_points += [somega]
# remove repetitions
rtn_points = uniquify_flist(rtn_points, EPS_MEPS)
# convert to intervals
intervals = []
for idx in range(len(rtn_points) - 1):
si = rtn_points[idx]
sj = rtn_points[idx + 1]
smid = (si + sj) / 2.0
Vmid = self(smid)
if Vmid >= E: intervals.append((si, sj))
return intervals