Code revision 2024 (2)

CITATION.bib

@@ -70,14 +70,14 @@ @Article{Fritzsche/GreenFunctions:2021
 
 
 @article{Fritzsche/DRcoefficients:2021,
-	author = {{Fritzsche, S.}},
-	title = {Dielectronic recombination strengths and plasma rate coefficients of multiply charged ions},
-	DOI= "10.1051/0004-6361/202141673",
-	url= "https://doi.org/10.1051/0004-6361/202141673",
-	journal = {A\&A},
-	year = 2021,
-	volume = 656,
-	pages = "A163",
+author = {{Fritzsche, S.}},
+title = {Dielectronic recombination strengths and plasma rate coefficients of multiply charged ions},
+DOI= "10.1051/0004-6361/202141673",
+url= "https://doi.org/10.1051/0004-6361/202141673",
+journal = {A\&A},
+year = 2021,
+volume = 656,
+pages = "A163",
 }
 
 

README.md

@@ -213,9 +213,23 @@ This example is discussed also in one of the [tutorials](tutorials/51-compute-Fe
 [cloud](https://mybinder.org/v2/gh/openjac/JAC.jl/master?labpath=tutorials%2F51-compute-Fe-X-spectrum.ipynb).
 
 
+## Further examples
+
+For another (quick) start, you can make use of a large number of *examples* in the corresponding directory. 
+Call include("../examples/examples.jl") at REPL to see which computations and test cases have been considered in the 
+past years and how they can be used for some present task. Later, for instance, simply call
+include("../examples/example-Da.jl")  to invoke such test cases explicitly in some working directory. 
+Since this example directory was originally set-up for tests & development, you can either simply copy the code from 
+some *branch* or need to set the requested branch to *true*. Since these examples have been utilized for development,
+unfortunately, they might not work (run through) immediately. However, they typically provide a good and useful
+*starting point* in order to understand the required input and to prepare short scripts for dealing with different 
+applications of JAC. Because of the (very) large number of potential applications of this toolbox, it has been found 
+difficult (not to say, impossible) to keep all these *examples* up-do-date.
+
+
 ## Tutorials
 
-The following IJulia/jupyter notebooks introduce the reader to JAC and demonstrate several features of this toolbox.  
+The following IJulia/jupyter notebooks introduce the reader to JAC and demonstrate several features of this toolbox. ---
 They can be explored statically at GitHub or can be run locally after the software repository has been cloned and installed.
 In order to modify the cell-output of the notebooks and to better print *wide tables*, you can create or modify the file
 ~/.jupyter/custom/custom.css in your home directory and add the line:  div.output_area pre { font-size: 7pt;} .

examples/example-Aa.jl

@@ -1,5 +1,5 @@
 
-println("Aa) Test of several radial e-e potentials.")
+println("Aa) Apply & test several radial e-e potentials.")
 
 if  true
     # Last successful:  unknown ... need to be adapted

examples/example-Ab.jl

@@ -1,5 +1,5 @@
 #
-println("Ab) Tests towards a SCF field: B-spline primitives and one-particle spectra in a local potential.")
+println("Ab) Apply & test the  a SCF field: B-spline primitives and one-particle spectra in a local potential.")
 #
 
 if  false

examples/example-Ac.jl

@@ -1,5 +1,5 @@
 #
-println("Ac) Test of the CI part for an internally generated neon multiplet without Breit interaction.")
+println("Ac) Apply & test the CI part for an internally generated neon multiplet without Breit interaction.")
 
 if  true
     # Last successful:  unknown ... need to be adapted

examples/example-Ad.jl

@@ -1,5 +1,5 @@
 #
-println("Ad) Test of the frequency-independent Breit interaction for an internally generated chlorine-like multiplet.")
+println("Ad) Apply & test for the frequency-independent Breit interaction for an internally generated neon multiplet.")
 
 if  true
     # Last successful:  unknown ... need to be adapted

examples/example-Ae.jl

@@ -1,5 +1,5 @@
 #
-println("Ae) Test of the QED model corrections to the level structure of atoms and ions.")
+println("Ae) Apply & test for the QED model corrections to the level structure of atoms and ions.")
 
 ##  NoneQed() QedPetersburg() 
 if   true

examples/example-Af.jl

@@ -1,7 +1,7 @@
 using PyPlot: plot
 ## pyplot()
 
-println("Af) Generate and normalize continuum orbitals in a local potential.")
+println("Af) Generate, normalize & test for continuum orbitals in a local potential.")
 
 grid = Radial.Grid(Radial.Grid(false), rnt = 4.0e-6, h = 5.0e-2, hp = 2.0e-2, rbox = 20.0)
 nuclearZ = 2.0;   noPoints = grid.NoPoints - 100

examples/example-Ag.jl

@@ -1,5 +1,5 @@
 #
-println("Ag) Test of the jj-LS transformation of levels from a given multiplet.")
+println("Ag) Apply & test the jj-LS transformation of levels from a given multiplet.")
 
 if  true
     # Last successful:  unknown 

examples/example-Ah.jl

@@ -1,5 +1,5 @@
 #
-println("Ah) Test of a mean-field basis, mean-field multiplet and configuration-interaction (CI) expansion.")
+println("Ah) Apply & test a mean-field basis, mean-field multiplets as well as a configuration-interaction (CI) expansions.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Ai.jl

@@ -1,5 +1,5 @@
 #
-println("Ai) Test of restricted-active-space (RAS) expansion.")
+println("Ai) Apply & test for restricted-active-space (RAS) expansions.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Aj.jl

@@ -1,6 +1,6 @@
 
 #
-println("Aj) Test of the Green(function) expansion.")
+println("Aj) Apply & test for a Green (-function) expansion.")
 
 if  false
     # Last successful:  unknown ...

examples/example-Ak.jl

@@ -1,6 +1,6 @@
 
 #
-println("Ak) Test of spin-angular coefficients.")
+println("Ak) Apply & test the computation of spin-angular coefficients.")
 
 configs = [Configuration("1s^2 2s"), Configuration("1s^2 2p")]
 

examples/example-Al.jl

@@ -1,5 +1,5 @@
 #
-println("Al) Test of parallel computing in Julia.")
+println("Al) Apply & test for parallel computating methods/techniques with Julia.")
 using Distributed
 @everywhere using LinearAlgebra
 

examples/example-Ba.jl

@@ -1,5 +1,5 @@
 #
-println("Ba) Tests of the dipole, em multipole and momentum-transfer amplitudes.")
+println("Ba) Apply & test the dipole, em multipole and momentum-transfer amplitudes.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Bb.jl

@@ -1,6 +1,6 @@
 
 #
-println("Bb) Tests of the parity non-conservation, Schiff moment and anapole moment amplitudes.")
+println("Bb) Apply & test the parity non-conservation, Schiff moment and anapole moment amplitudes.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Ca.jl

@@ -1,5 +1,5 @@
 
-println("Ca) Test of the Einstein module with ASF from an internally generated multiplet.")
+println("Ca) Apply & test the Einstein module with ASF from an internally generated multiplet.")
 
 setDefaults("print summary: open", "zzz-Einstein.sum")
 setDefaults("unit: energy", "Kayser")

examples/example-Cb.jl

@@ -1,5 +1,5 @@
 
-println("Cb) Test of the Hfs module for HFS A,B parameters and hyperfine representation with ASF from an internally generated multiplet.")
+println("Cb) Apply & test the Hfs module for HFS A,B parameters and hyperfine representation with ASF from an internally generated multiplet.")
 
 setDefaults("unit: energy", "Hz")
 setDefaults("print summary: open", "zzz-Hfs.sum")

examples/example-Cc.jl

@@ -1,5 +1,5 @@
 
-println("Cc) Test of the IsotopeShift module with ASF from an internally generated multiplet.")
+println("Cc) Apply & test the IsotopeShift module with ASF from an internally generated multiplet.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Cd.jl

@@ -1,5 +1,5 @@
 
-println("Cd) Test of the LandeZeeman module with ASF from an internally generated multiplet.")
+println("Cd) Apply & test the LandeZeeman module with ASF from an internally generated multiplet.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Ce.jl

@@ -1,5 +1,5 @@
 
-println("Ce) Test of the FormFactor module with ASF from an internally generated multiplet.")
+println("Ce) Apply & test the FormFactor module with ASF from an internally generated multiplet.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Cf.jl

@@ -1,5 +1,5 @@
 
-println("Cf) Test of the reduced 1- and 2-particle density matrices & natural orbitals.")
+println("Cf) Apply & test the reduced 1- and 2-particle density matrices & natural orbitals.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Cg.jl

@@ -1,5 +1,5 @@
 
-println("Cg) Test of the PlasmaShift module with ASF from an internally generated multiplet.")
+println("Cg) Apply & test the PlasmaShift module with ASF from an internally generated multiplet.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Ch.jl

@@ -1,5 +1,5 @@
 
-println("Ch) Test of the DecayYield module with ASF from an internally generated multiplet.")
+println("Ch) Apply & test the RadiativeOpacity module with ASF from an internally generated multiplet.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Ci.jl

@@ -1,5 +1,5 @@
 
-println("Ci) Test of the AlphaVariation module with ASF from an internally generated multiplet.")
+println("Ci) Apply & test the AlphaVariation module with ASF from an internally generated multiplet.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Cj.jl

@@ -1,5 +1,5 @@
 
-println("Cj) Test of the MultipolePolarizibility module with ASF from an internally generated multiplet.")
+println("Cj) Apply & test the MultipolePolarizibility module with ASF from an internally generated multiplet.")
 
 if  true
     # Last successful:  unknown ...

examples/example-Ck.jl

@@ -1,5 +1,5 @@
 
-println("Ck) Test of the DecayYield module with ASF from an internally generated multiplet.")
+println("Ck) Apply & test the DecayYield module with ASF from an internally generated multiplet.")
 
 setDefaults("print summary: open", "zzz-DecayYield.sum")
 

examples/example-Da.jl

@@ -1,15 +1,14 @@
 #
-println("Da) Test of the PhotoEmission module with ASF from an internally generated initial- and final-state multiplet.")
+println("Da) Apply & test the PhotoEmission module with ASF from an internally generated initial- and final-state multiplet.")
 
-# setDefaults("unit: rate", "a.u.")
-setDefaults("unit: energy", "Kayser")
+setDefaults("unit: energy", "Kayser")   ## setDefaults("unit: rate", "a.u.")
 setDefaults("unit: rate", "1/s")
 setDefaults("print summary: open", "zzz-radiative.sum")
 
 
-if  true
-    # Last successful:  unknown ...
-    # Compute 
+if  false
+    # Last successful:  12May2024
+    # Compute the photoemission transition probabilities for Cl-like Fe X
     grid = Radial.Grid(true)
     ## grid = Radial.Grid(Radial.Grid(true), rnt = 2.0e-5, h = 1.0e-2, hp = 0., rbox = 5.0)
     setDefaults("standard grid", grid)
@@ -25,45 +24,54 @@ if  true
     perform(comp)          
     #
 elseif false
-    # Last successful:  unknown ...
+    # Last successful:  12May2024
+    # Compute E1 transition probabilities among low-lying levels of neutral lithium
     # LineSelection(true, indexPairs=[(5,0), (7,0), (10,0), (11,0), (12,0), (13,0), (14,0), (15,0), (16,0)])
+    pSettings = PhotoEmission.Settings(PhotoEmission.Settings(), gauges = [UseCoulomb,JAC.UseBabushkin], printBefore = true )
     wa = Atomic.Computation(Atomic.Computation(), name="xx",  grid=JAC.Radial.Grid(true), nuclearModel=Nuclear.Model(3.),
                             initialConfigs=[Configuration("1s^2 2s"), Configuration("1s^2 2p"), Configuration("1s^2 3s"),  
                                             Configuration("1s^2 3p"), Configuration("1s^2 3d"), Configuration("1s^2 4s"),  
                                             Configuration("1s^2 4p"), Configuration("1s^2 4d")],
                             finalConfigs  =[Configuration("1s^2 2s"), Configuration("1s^2 2p"), Configuration("1s^2 3s"),  
                                             Configuration("1s^2 3p"), Configuration("1s^2 3d"), Configuration("1s^2 4s"),  
                                             Configuration("1s^2 4p"), Configuration("1s^2 4d")], 
-                            processSettings= PhotoEmission.Settings([E1], [UseCoulomb,JAC.UseBabushkin], false, true, LineSelection(), 0., 0., 10000. ) )
+                            processSettings= pSettings )
     wb = @time( perform(wa) )
     #
 elseif false
-    # Last successful:  unknown ...
+    # Last successful:  12May2024
+    # Compute transition probabilities among low-lying levels of neutral lithium but for different multipoles
     # LineSelection(true, indexPairs=[(5,0), (7,0), (10,0), (11,0), (12,0), (13,0), (14,0), (15,0), (16,0)])
+    pSettings = PhotoEmission.Settings(PhotoEmission.Settings(), multipoles = [E1,M1,E2,M2], gauges = [UseCoulomb,JAC.UseBabushkin], 
+                                       printBefore = true )
     wa = Atomic.Computation(Atomic.Computation(), name="xx",  grid=JAC.Radial.Grid(true), nuclearModel=Nuclear.Model(90.),
                             initialConfigs=[Configuration("1s^2 2s 2p")],
                             finalConfigs  =[Configuration("1s^2 2s^2")], 
-                            processSettings= PhotoEmission.Settings([E1,M1,E2,M2], [UseCoulomb,JAC.UseBabushkin], false, true, LineSelection(), 0., 0., 10000. ) )
+                            processSettings= pSettings )
     wb = @time( perform(wa) )
     #
 elseif false
-    # Last successful:  unknown ...
+    # Last successful:  12May2024
+    # Compute transition probabilities among low-lying levels of He-like Si^12+ ions
     # Test: Lifetimes of various helium- and lithium-like ions; cf. Figure 8.1 in section 8.1.a
     grid = Radial.Grid(Radial.Grid(false), rnt = 4.0e-6, h = 5.0e-2, hp = 1.0e-2, rbox = 20.0)
     grid = Radial.Grid(true)
-    pSettings = PhotoEmission.Settings([E1,M1], [UseCoulomb,JAC.UseBabushkin], false, true, CorePolarization(), LineSelection(), 0., 0., 10000. )
+    pSettings = PhotoEmission.Settings(PhotoEmission.Settings(), multipoles = [E1,M1], gauges = [UseCoulomb,JAC.UseBabushkin], 
+                                       printBefore = true )
     wa = Atomic.Computation(Atomic.Computation(), name="xx",  grid=grid, nuclearModel=Nuclear.Model(14.),
-                            initialConfigs=[Configuration("1s 2s"), Configuration("1s 2p")],
-                            finalConfigs  =[Configuration("1s^2")], 
-                            processSettings=pSettings)
+                            initialConfigs = [Configuration("1s 2s"), Configuration("1s 2p")],
+                            finalConfigs   = [Configuration("1s^2")], 
+                            processSettings= pSettings)
     wb = @time( perform(wa) )
     #
-elseif true 
-    # Last successful:  unknown ...
+elseif false 
+    # Last successful:  12May2024
+    # Compute transition probabilities among low-lying levels of Li-like Mg^9+ ions
     # Test: Lifetimes for lithium-like ions; cf. Figure 8.1 in section 8.1.a
     grid = Radial.Grid(Radial.Grid(false), rnt = 4.0e-6, h = 5.0e-2, hp = 1.0e-2, rbox = 20.0)
     grid = Radial.Grid(true)
-    pSettings = PhotoEmission.Settings([E1,M1], [UseCoulomb,JAC.UseBabushkin], false, true, CorePolarization(), LineSelection(), 0., 0., 10000. )
+    pSettings = PhotoEmission.Settings(PhotoEmission.Settings(), multipoles = [E1,M1], gauges = [UseCoulomb,JAC.UseBabushkin], 
+                                       printBefore = true )
     wa = Atomic.Computation(Atomic.Computation(), name="Lifetimes for lithium-like ions", 
                             grid=grid, nuclearModel=Nuclear.Model(12.), 
                             initialConfigs = [Configuration("1s 2s 2p"), Configuration("1s 2p^2")],
@@ -72,15 +80,14 @@ elseif true
     wb = @time( perform(wa) )
     #
 elseif true 
-    # Last successful:  unknown ...
+    # Last successful:  12May2024
     # Test for Christophe Hoffmeister
-    defaultsSettings = PhotoEmission.Settings()
-    photoSettings    = PhotoEmission.Settings(defaultsSettings, multipoles=[E1], gauges=[UseCoulomb, UseBabushkin], printBefore=true)
+    photoSettings    = PhotoEmission.Settings(PhotoEmission.Settings(), multipoles=[E1], gauges=[UseCoulomb, UseBabushkin], printBefore=true)
     wa = Atomic.Computation(Atomic.Computation(), name="Energies and Einstein coefficients for neon 2s^-1 3p --> 2p^6 ^1S_0", 
                             grid=JAC.Radial.Grid(true), nuclearModel=Nuclear.Model(10.1), 
                             initialConfigs = [Configuration("1s^2 2s 2p^6 3p")],
                             finalConfigs   = [Configuration("1s^2 2s^2 2p^6")], 
-                            process = Radiative(), processSettings = photoSettings );
+                            processSettings= photoSettings );
     wb = @time( perform(wa) )
     #
 end

examples/example-Db.jl

@@ -1,31 +1,29 @@
 
-println("Db) Test of the PhotoExcitation module with ASF from an internally generated initial- and final-state multiplet.")
+println("Db) Apply & test the PhotoExcitation module with ASF from an internally generated initial- and final-state multiplet.")
 
 setDefaults("print summary: open", "zzz-PhotoExcitation.sum")
 
 if  true
-    # Last successful:  unknown ...
-    # Compute 
+    # Last successful:  12May2024
+    # Compute the photoexcitation cross sections for neutral lithium
+    pSettings = PhotoExcitation.Settings(PhotoExcitation.Settings(), multipoles=[E1, M1], gauges=[UseCoulomb, UseBabushkin], printBefore=true) 
     wa = Atomic.Computation(Atomic.Computation(), name="xx", grid=JAC.Radial.Grid(true), nuclearModel=Nuclear.Model(3.), 
-                            initialConfigs=[Configuration("1s^2 2s"), Configuration("1s^2 2p")],
-                            finalConfigs  =[Configuration("1s^2 2s"), Configuration("1s^2 2p")], 
-                            processSettings=PhotoExcitation.Settings([E1, M1], [UseCoulomb, UseBabushkin], true, true, true, true, 
-                                                                     LineSelection(), 0., 0., 1.0e6, ExpStokes(0., 0., 0.) ) )
+                            initialConfigs  = [Configuration("1s^2 2s")],
+                            finalConfigs    = [Configuration("1s^2 2p")], 
+                            processSettings = pSettings )
 
     wb = perform(wa)
-    setDefaults("print summary: close", "")
     #
 elseif true
-    # Last successful:  unknown ...
+    # Last successful:  12May2024
     # Test of absorption f-values for 1s^2 --> 1s2p ^1P_1 resonance  in the helium isoelectronic sequence; cf. Table 8.1 in Section 8.1.a
     grid = Radial.Grid(Radial.Grid(false), rnt = 4.0e-6, h = 5.0e-2, hp = 1.0e-2, rbox = 20.0)
     grid = Radial.Grid(true)
+    pSettings = PhotoExcitation.Settings(PhotoExcitation.Settings(), multipoles=[E1, M1], gauges=[UseCoulomb, UseBabushkin], printBefore=true) 
     wa = Atomic.Computation(Atomic.Computation(), name="xx", grid=grid, nuclearModel=Nuclear.Model(20.), 
-                            initialConfigs=[Configuration("1s^2")],
-                            finalConfigs  =[Configuration("1s 2p")], 
-                            processSettings=PhotoExcitation.Settings([E1, M1], [UseCoulomb, UseBabushkin], true, true, true, true, 
-                                                                     LineSelection(), 0., 0., 1.0e6, ExpStokes(0., 0., 0.) ) )
-
+                            initialConfigs  = [Configuration("1s^2")],
+                            finalConfigs    = [Configuration("1s 2p")], 
+                            processSettings = pSettings )
     wb = perform(wa)
     #
 end