def lmm_mg():
"""Electron config for LMM DR with mg-like initial state"""
fac.Closed('1s')
fac.Config('2*8 3s2', group="initial")
fac.Config('2*7 3*4', group="transient")
fac.Config('2*8 3*3', group="final")
return "LMM-Mg"
def lmm_al():
"""Electron config for LMM DR with al-like initial state"""
fac.Closed('1s')
fac.Config('2*8 3s2 3p1', group="initial")
fac.Config('2*7 3*5', group="transient")
fac.Config('2*8 3*4', group="final")
return "LMM-Al"
def lmm_na():
"""Electron config for LMM DR with na-like initial state"""
fac.Closed('1s')
fac.Config('2*8 3s1', group="initial")
fac.Config('2*7 3*3', group="transient")
fac.Config('2*8 3*2', group="final")
return "LMM-Na"
def lmm_ni():
"""Electron config for LMM DR with ni-like initial state"""
fac.Closed('1s 4s')
fac.Config('2*8 3s2 3p6 3d8', group="initial")
fac.Config('2*7 3*18', group="transient")
fac.Config('2*8 3*17', group="final")
return "LMM-Ni"
def lmm_ca():
"""Electron config for LMM DR with ca-like initial state"""
fac.Closed('1s 4s')
fac.Config('2*8 3s2 3p6', group="initial")
fac.Config('2*7 3*10', group="transient")
fac.Config('2*8 3*9', group="final")
return "LMM-Ca"
def lmm_cl():
"""Electron config for LMM DR with cl-like initial state"""
fac.Closed('1s')
fac.Config('2*8 3s2 3p5', group="initial")
fac.Config('2*7 3*9', group="transient")
fac.Config('2*8 3*8', group="final")
return "LMM-Cl"
def lmm_k():
"""Electron config for LMM DR with k-like initial state"""
fac.Closed('1s')
fac.Config('2*8 3s2 3p6 4s1', group="initial")
fac.Config('2*7 3*10 4s1', group="transient")
fac.Config('2*8 3*9 4s1', group="final")
return "LMM-K"
def lmm_fe():
"""Electron config for LMM DR with fe-like initial state"""
fac.Closed('1s 4s')
fac.Config('2*8 3s2 3p6 3d6', group="initial")
fac.Config('2*7 3*16', group="transient")
fac.Config('2*8 3*15', group="final")
return "LMM-Fe"
def lmm_p():
"""Electron config for LMM DR with p-like initial state"""
fac.Closed('1s')
fac.Config('2*8 3s2 3p3', group="initial")
fac.Config('2*7 3*7', group="transient")
fac.Config('2*8 3*6', group="final")
return "LMM-P"
def lmm_n():
"""Electron config for LMM DR with n-like initial state"""
fac.Closed('1s')
fac.Config('2s2 2p3', group="initial")
fac.Config('2*4 3*2', group="transient")
fac.Config('2*5 3*1', group="final")
return "LMM-N"
def lmm_f():
"""Electron config for LMM DR with f-like initial state"""
fac.Closed('1s')
fac.Config('2s2 2p5', group="initial")
fac.Config('2*6 3*2', group="transient")
fac.Config('2*7 3*1', group="final")
return "LMM-F"
def lmm_li():
"""Electron config for LMM DR with li-like initial state"""
fac.Closed('1s')
fac.Config('2s1', group="initial")
fac.Config('2*0 3*2', group="transient")
fac.Config('2*1 3*1', group="final")
return "LMM-Li"
def lmm_b():
"""Electron config for LMM DR with b-like initial state"""
fac.Closed('1s')
fac.Config('2s2 2p1', group="initial")
fac.Config('2*2 3*2', group="transient")
fac.Config('2*3 3*1', group="final")
return "LMM-B"
def lmm_ti():
"""Electron config for LMM DR with ti-like initial state"""
fac.Closed('1s 4s')
fac.Config('2*8 3s2 3p6 3d2', group="initial")
fac.Config('2*7 3*12', group="transient")
fac.Config('2*8 3*11', group="final")
return "LMM-Ti"
def lmm_cr():
"""Electron config for LMM DR with cr-like initial state"""
fac.Closed('1s 4s')
fac.Config('2*8 3s2 3p6 3d4', group="initial")
fac.Config('2*7 3*14', group="transient")
fac.Config('2*8 3*13', group="final")
return "LMM-Cr"
def kll_be():
"""Electron config for KLL DR with be-like initial state"""
fac.Config('1*2 2*2', group="initial")
fac.Config('1*1 2*4', group="transient")
fac.Config('1*2 2*3', group="final")
return "KLL-Be"
def kll_o():
"""Electron config for KLL DR with o-like initial state"""
fac.Config('1*2 2*6', group="initial")
fac.Config('1*1 2*8', group="transient")
fac.Config('1*2 2*7', group="final")
return "KLL-O"
def klm_f():
"""Electron config for KLM DR with f-like initial state"""
fac.Config('1*2 2*7 3*0', group="initial")
fac.Config('1*1 2*8 3*1', group="transient")
fac.Config('1*2 2*8 3*0', '1*2 2*7 3*1', group="final")
return "KLM-O"
def klm_c():
"""Electron config for KLM DR with c-like initial state"""
fac.Config('1*2 2*4 3*0', group="initial")
fac.Config('1*1 2*5 3*1', group="transient")
fac.Config('1*2 2*5 3*0', '1*2 2*4 3*1', '1*1 2*6 3*0', group="final")
return "KLM-C"
def klm_be():
"""Electron config for KLM DR with be-like initial state"""
fac.Config('1*2 2*2 3*0', group="initial")
fac.Config('1*1 2*3 3*1', group="transient")
fac.Config('1*2 2*3 3*0', '1*2 2*2 3*1', '1*1 2*4 3*0', group="final")
return "KLM-Be"
""" 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)
""" 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)
from pfac import fac
import os
fac.SetAtom('Fe')
fac.Closed('1s')
#Set the target configurations
fac.Config('T1', '2*7')
fac.Config('T2', '2*6 3*1')
fac.Config('T31.4s', '2s2 2p4 4s1')
fac.Config('T31.4p', '2s2 2p4 4p1')
fac.Config('T31.4d', '2s2 2p4 4d1')
fac.Config('T32.4s', '2s1 2p5 4s1')
fac.Config('T32.4p', '2s1 2p5 4p1')
fac.Config('T32.4d', '2s1 2p5 4d1')
#other target configurations
fac.Config('T31.4f', '2s2 2p4 4f1')
fac.Config('T32.4f', '2s1 2p5 4f1')
fac.Config('T33.4*', '2p6 4*1')
fac.Config('T4', '2*6 5*1')
fac.Config('T5', '2*6 6*1')
fac.Config('T6', '2*6 7*1')
fac.Config('T7', '2*6 8*1')
fac.Config('T8', '2*6 9*1')
fac.Config('T9', '2*6 10*1')
#Set the bound configurations
fac.Config('T1.2*', '2*8')
fac.Config('T1.3*', '2*7 3*1')
def kll_c():
"""Electron config for KLL DR with c-like initial state"""
fac.Config('1*2 2*4', group="initial")
fac.Config('1*1 2*6', group="transient")
fac.Config('1*2 2*5', group="final")
return "KLL-C"
""" 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)
#30
from pfac import fac
import time
start = time.clock()
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)
"""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)
def kll_he():
"""Electron config for KLL DR with he-like initial state"""
fac.Config('1*2 2*0', group="initial")
fac.Config('1*1 2*2', group="transient")
fac.Config('1*2 2*1', group="final")
return "KLL-He"
#fac.Config('T2', '2*6 3*1')
#fac.Config('T31.4s', '2s2 2p4 4s1')
#fac.Config('T31.4p', '2s2 2p4 4p1')
#fac.Config('T31.4d', '2s2 2p4 4d1')
#
#fac.Config('T32.4s', '2s1 2p5 4s1')
#fac.Config('T32.4p', '2s1 2p5 4p1')
#fac.Config('T32.4d', '2s1 2p5 4d1')
#
##CI
#fac.Config('T31.4f', '2s2 2p4 4f1')
#fac.Config('T32.4f', '2s1 2p5 4f1')
#fac.Config('T33.4*', '2p6 4*1')
#Set the bound configurations
fac.Config('T1.2*', '2*8')
fac.Config('T1.3*', '2*7 3*1')
fac.Config('T1.4*', '2*7 4*1')
fac.Config('T1.5*', '2*7 5*1')
fac.Config('T1.6*', '2*7 6*1')
fac.Config('T1.7*', '2*7 7*1')
fac.Config('T1.8*', '2*7 8*1')
fac.Config('T1.9*', '2*7 9*1')
fac.Config('T1.10*', '2*7 10*1')
#Set the quasi-bound configuraitons for TRtable
fac.Config('T23.4*.4*', '2p6 4*2')
fac.Config('T23.4*.5*', '2p6 4*1 5*1')
fac.Config('T23.4*.6*', '2p6 4*1 6*1')
fac.Config('T23.4*.7*', '2p6 4*1 7*1')
from pfac import fac
import time
print 'Be-like C III'
t = str(time.localtime())
print 'Script started at', t
# Atomic Structure
print 'calculating atomic structure'
fac.SetAtom('C')
fac.Config('1s2 2s', group='lithium')
fac.Config('1s2 2*2', group='ground')
fac.Config('1s2 2*1 3*1', group='2exc3')
fac.Config('1s2 2*1 4*1', group='2exc4')
fac.Config('1s2 2*1 5*1', group='2exc5')
fac.Config('1s 2*3', group='1exc2')
fac.Config('1s 2*2 3*1', group='1exc3')
fac.Config('1s 2*2 4*1', group='1exc4')
fac.Config('1s 2*2 5*1', group='1exc5')
fac.ConfigEnergy(0)
fac.OptimizeRadial(['ground'])
fac.ConfigEnergy(1)
fac.Structure('beb.en', ['ground'])
