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[求助]
求助FAC程序包使用方法 已有1人參與
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最近在用FAC程序包計算電子碰撞電離的磁子截面,一直存在問題,請問有沒有也在用的同學(xué)大家一起交流一下。 發(fā)自小木蟲Android客戶端 |
木蟲 (正式寫手)
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-bash-4.2$ more Fe+2_eii.sf # calculate the electron impact ionization cross sections of Fe+2 # # Fe: 1s(2) 2s(2) 2p(6) 3s(2) 3p(6) 3d(6) 4s(2) # # # Fe+2: [Ar] 3d6 # # SetAtom('Fe') # 1s shell is closed Closed('1s 3s 3p') # Cr-like ground state Config('2*8 3d6', group='fe17') # V-like configuations Config('2*7 3d6', group='fe18') # solve the structure problem ConfigEnergy(0) OptimizeRadial(['fe17']) ConfigEnergy(1) Structure('Fe+2_f.lev.b', ['fe17']) Structure('Fe+2_f.lev.b', ['fe18']) MemENTable('Fe+2_f.lev.b') PrintTable('Fe+2_f.lev.b', 'Fe+2_f.lev', 1) # set the output collision energies e = [500.0, 800.0, 1.0e3, 1.5e3, 2.0e3, 3.0e3, 4.2e3, 5.0e3, 6.0e3, 8.0e3, 10.0e3] SetUsrCIEGrid($e) CITable('Fe+2.ci.b', ['fe17'], ['fe18']) PrintTable('Fe+2.ci.b', 'Fe+2.ci', 1) |
木蟲 (正式寫手)
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-bash-4.2$ more Fe0p_eii.sf # calculate the electron impact ionization cross sections of Fe0p # # Fe: 1s(2) 2s(2) 2p(6) 3s(2) 3p(6) 3d(6) 4s(2) # # # Fe0p: [Ar] 3d6 4s2 # # SetAtom('Fe') # 1s shell is closed Closed('1s 3s 3p 4s') # Fe-like ground state Config('2*8 3d6', group='Fe26') # Mn-like configuations Config('2s2 2p5 3d6', group='Fe25') # solve the structure problem ConfigEnergy(0) OptimizeRadial(['Fe26']) ConfigEnergy(1) Structure('Fe0p_f.lev.b', ['Fe26']) Structure('Fe0p_f.lev.b', ['Fe25']) MemENTable('Fe0p_f.lev.b') PrintTable('Fe0p_f.lev.b', 'Fe0p_f.lev', 1) # set the output collision energies e = [500.0, 800.0, 1.0e3, 1.5e3, 2.0e3, 3.0e3, 4.2e3, 5.0e3, 6.0e3, 8.0e3, 10.0e3] SetUsrCIEGrid($e) CITable('Fe0p.ci.b', ['Fe26'], ['Fe25']) PrintTable('Fe0p.ci.b', 'Fe0p.ci', 1) |
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