def compute_dr(z, dr_type, path=""):
"""
Main routine, computes DR for given element and recombination process
"""
elem = fac.ATOMICSYMBOL[z]
# Initialise
fac.Reinit()
fac.SetAtom(elem)
# Execute problem specific configuration
type_name = dr_type()
# Generate filenames
f_stub = path + elem + "_" + type_name
f_lev = f_stub + ".lev"
f_lev_b = f_lev + ".b" # temp binary
f_tr = f_stub + ".tr"
f_tr_b = f_tr + ".b" # temp binary
f_ai = f_stub + ".ai"
f_ai_b = f_ai + ".b" # temp binary
# Start solving
fac.ConfigEnergy(0)
# According to the manual we should Optimize on the recombined ion
# (have seen other things out in the wild)
fac.OptimizeRadial(["final"])
fac.ConfigEnergy(1)
# Compute structure and energy levels
fac.Structure(f_lev_b, ["initial", "transient", "final"])
fac.MemENTable(f_lev_b)
fac.PrintTable(f_lev_b, f_lev, 1)
# Compute the transisiton table for radiative decay
# Transition Table defaults to m=0 since FAC1.0.7 (not in current docs)
# which computes all multipoles according to new (unreleased) docs
fac.TransitionTable(f_tr_b, ["final"], ["transient"])
fac.PrintTable(f_tr_b, f_tr, 1)
# Compute the Autoionisation table
fac.AITable(f_ai_b, ["transient"], ["initial"])
fac.PrintTable(f_ai_b, f_ai, 1)
# Clean up
for f in [f_lev_b, f_tr_b, f_ai_b]:
try:
os.remove(f)
except OSError as e: ## if failed, report it back to the user ##
print("Error: %s - %s." % (e.filename, e.strerror))
print("Element:" + elem + " DR: " + type_name + " done.")
if use_openmp:
# enable openmp with 2 cores
fac.InitializeMPI(2)
fac.SetAtom('Fe')
# 1s shell is closed
fac.Closed('1s')
fac.Config('2*8', group = 'n2')
# instead of a keyword, the group name can also
# be given as the first argument.
fac.Config('n3', '2*7 3*1')
# Self-consistent iteration for optimized central potential
fac.ConfigEnergy(0)
# the configurations passed to OptimizeRadial should always
# be one or two of the lowest lying ones. and it is often best to
# just use the ground configurations. If you need more highly
# excited levels, such as n=4, 5, 6, ..., do not put them
# in the OptimizeRadial.
fac.OptimizeRadial(['n2'])
fac.ConfigEnergy(1)
fac.GetPotential('ne.pot')
fac.Structure('ne.lev.b', ['n2', 'n3'])
fac.MemENTable('ne.lev.b')
fac.PrintTable('ne.lev.b', 'ne.lev', 1)
fac.TransitionTable('ne.tr.b', ['n2'], ['n3'])
fac.PrintTable('ne.tr.b', 'ne.tr', 1)
if use_openmp:
fac.FinalizeMPI()
fac.SetUTA(0)
fac.SetAtom('Ho')
fac.Closed('1s', '2s', '2p', '3s', '3p', '3d', '4s')
fac.Config('4p6 4d2', group='Gnd.0')
fac.Config('4p5 4d3', group='Gnd.1')
fac.Config('4p6 4d1 4f1', group='Gnd.3')
fac.Config('4p5 4d2 4f1', group='Exc.1')
fac.Config('4p4 4d4', group='Exc.2')
fac.Config('4p6 4d0 4f2', group='Exc.3')
fac.ConfigEnergy(0)
fac.OptimizeRadial(['Gnd.0'])
fac.ConfigEnergy(1)
fac.Structure('Ho.lev.b',
['Gnd.0', 'Gnd.1', 'Gnd.3', 'Exc.1', 'Exc.2', 'Exc.3'])
fac.MemENTable('Ho.lev.b')
fac.TransitionTable('Ho.tr.b', ['Gnd.1'], ['Exc.1'], -1)
fac.TransitionTable('Ho.tr.b', ['Gnd.1'], ['Exc.2'], -1)
fac.TransitionTable('Ho.tr.b', ['Gnd.3'], ['Exc.3'], -1)
fac.PrintTable('Ho.lev.b', 'Ho30.lev', 1)
fac.PrintTable('Ho.tr.b', 'Ho30.tr', 1)
end = time.clock()
runtime = end - start
print("Total running time: %s seconds" % runtime)
fac.Structure('beb.en', ['1exc3'])
fac.Structure('beb.en', ['1exc4'])
fac.Structure('beb.en', ['1exc5'])
fac.Structure('beb.en', ['lithium'])
g = ['ground', '2exc3', '2exc4', '2exc5', '1exc2', '1exc3', '1exc4', '1exc5']
fac.MemENTable('beb.en')
fac.PrintTable('beb.en', 'bea.en', 1)
# Radiative Transitions
for i in range(len(g)):
for j in range(i, len(g)):
print 'calculating radiative transitions between', g[i], 'and', g[j]
fac.TransitionTable('beb.tr', [g[i]], [g[j]])
fac.PrintTable('beb.tr', 'bea.tr', 1)
# Collisional Transitions
print 'calculating collisional transitions'
for i in range(len(g)):
fac.CETable('beb.ce', ['ground'], [g[i]])
fac.PrintTable('beb.ce', 'bea.ce', 1)
# Autoionization Rates
print 'calculating AI rates'