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.")
fac.Structure(outfile_lev_b, ['T23.4*.4*', 'T2.4f.4f', 'T3.4f.4f']) fac.Structure(outfile_lev_b, ['T23.4*.5*', 'T2.4f.5*', 'T3.4f.5*']) fac.Structure(outfile_lev_b, ['T23.4*.6*', 'T2.4f.6*', 'T3.4f.6*']) fac.Structure(outfile_lev_b, ['T23.4*.7*', 'T2.4f.7*', 'T3.4f.7*']) fac.Structure(outfile_lev_b,['T11.5*.5*']) fac.Structure(outfile_lev_b,['T11.5*.6*']) fac.Structure(outfile_lev_b,['T11.5*.7*']) fac.Structure(outfile_lev_b,['T11.6*.6*']) fac.Structure(outfile_lev_b,['T11.6*.7*']) fac.Structure(outfile_lev_b,['T11.7*.7*']) #Print the energy table fac.MemENTable(outfile_lev_b) fac.PrintTable(outfile_lev_b, outfile_lev_a, 1) ##Generate the PI table ##================ For matching ============== #bound_config = ['T1.2*', 'T1.3*', 'T1.4*', 'T1.5*', 'T1.6*', 'T1.7*', 'T1.8*', # 'T1.9*', 'T1.10*'] #free_config = ['T1', 'T2', 'T31.4s', 'T31.4p', 'T31.4d', 'T32.4s', 'T32.4p', 'T32.4d'] #fac.RRTable(outfile_rr_b, bound_config, free_config) # ##print the rr table #fac.PrintTable(outfile_rr_b, outfile_rr_a, 1) #============TR================================================================== fac.TRTable(outfile_tr_b, ['T1.4*'], ['T23.4*.4*', 'T23.4*.5*', 'T23.4*.6*', 'T23.4*.7*', 'T2.4f.4f', 'T2.4f.5*', 'T2.4f.6*', 'T2.4f.7*',
"""calculate the electron impact excitation cross sections """ # import the modules from pfac import fac fac.SetAtom('Fe') # 1s shell is closed fac.Closed('1s') fac.Config('2*8', group='n2') fac.Config('2*7 3*1', group='n3') # Self-consistent iteration for optimized central potential fac.ConfigEnergy(0) fac.OptimizeRadial('n2') fac.ConfigEnergy(1) fac.Structure('ne.lev.b') fac.MemENTable('ne.lev.b') fac.PrintTable('ne.lev.b', 'ne.lev', 1) fac.CETable('ne.ce.b', ['n2'], ['n3']) fac.PrintTable('ne.ce.b', 'ne.ce', 1)
""" calculate the electron impact ionization cross sections """ # import the modules from pfac import fac fac.SetAtom('Fe') # 1s shell is closed fac.Closed('1s') # Ne-like ground state fac.Config('2*8', group='fe17') # F-like configuations fac.Config('2*7', group='fe18') # solve the structure problem fac.ConfigEnergy(0) fac.OptimizeRadial(['fe17']) fac.ConfigEnergy(1) fac.Structure('ne_f.lev.b', ['fe17']) fac.Structure('ne_f.lev.b', ['fe18']) fac.MemENTable('ne_f.lev.b') fac.PrintTable('ne_f.lev.b', 'ne_f.lev', 1) # set the output collision energies e = [500.0, 900.0, 1.3e3, 1.7e3, 2.1e3, 4.2e3, 6.0e3, 8.0e3] fac.SetUsrCIEGrid(e) fac.CITable('ne.ci.b', ['fe17'], ['fe18']) fac.PrintTable('ne.ci.b', 'ne.ci', 1)
""" calculate the autoionization rates for Ne-like Se. """ # import the modules from pfac import fac fac.SetAtom('Se') # configurations for the F-like ion fac.Closed('1s') fac.Closed('2s') fac.Config('2p5', group='n2') # configurations of doubly excited Ne-like ion fac.Config('2p4 3s2', '2p4 3s1 3p1', group='n33') fac.ConfigEnergy(0) fac.OptimizeRadial('n33') fac.ConfigEnergy(1) fac.Structure('se.lev.b', ['n2']) fac.Structure('se.lev.b', ['n33']) fac.MemENTable('se.lev.b') fac.PrintTable('se.lev.b', 'se.lev', 1) fac.AITable('se.ai.b', ['n33'], ['n2']) fac.PrintTable('se.ai.b', 'se.ai', 1)
""" calculate the photoionization and radiative recombination cross sections """ # import the modules from pfac import fac fac.SetAtom('Fe') # specify the configurations for both recombining # and recombined ions. fac.Config('1s2', group='n1') fac.Config('1s1 2*1', group='n2') fac.Config('1s2 2*1', group='rn2') fac.ConfigEnergy(0) fac.OptimizeRadial(['rn2']) fac.ConfigEnergy(1) # configuration interaction between n=1 and n=2 # complexes are included for the recombining ion. fac.Structure('li.lev.b', ['n1', 'n2']) fac.Structure('li.lev.b', ['rn2']) fac.MemENTable('li.lev.b') fac.PrintTable('li.lev.b', 'li.lev', 1) fac.RRTable('li.rr.b', ['rn2'], ['n1']) fac.PrintTable('li.rr.b', 'li.rr', 1)
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.OptimizeRadial(['ground']) fac.ConfigEnergy(1) fac.Structure('beb.en', ['ground']) fac.Structure('beb.en', ['2exc3']) fac.Structure('beb.en', ['2exc4']) fac.Structure('beb.en', ['2exc5']) fac.Structure('beb.en', ['1exc2']) 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'