tests/inputFiles/Parameter conversion.rtf

 {\rtf1\ansi\ansicpg1252\cocoartf2821
-\cocoatextscaling0\cocoaplatform0{\fonttbl\f0\fswiss\fcharset0 Helvetica;\f1\fswiss\fcharset0 Helvetica-Bold;\f2\fnil\fcharset0 Menlo-Regular;
-}
+\cocoatextscaling0\cocoaplatform0{\fonttbl\f0\fswiss\fcharset0 Helvetica;\f1\fswiss\fcharset0 Helvetica-Bold;}
 {\colortbl;\red255\green255\blue255;\red0\green0\blue0;\red255\green255\blue255;}
 {\*\expandedcolortbl;;\csgenericrgb\c0\c0\c0\c85000;\csgenericrgb\c100000\c100000\c100000;}
 \paperw11900\paperh16840\margl1440\margr1440\vieww19400\viewh11000\viewkind0
@@ -10,8 +9,7 @@
 \
 \ul Lorentz\
 \
-\pard\tx566\tx1133\tx1700\tx2267\tx2834\tx3401\tx3968\tx4535\tx5102\tx5669\tx6236\tx6803\pardirnatural\partightenfactor0
-\cf0 \ulnone \uc0\u969 \sub TO_new\nosupersub 	= \uc0\u969 \sub TO_old\
+\ulnone \uc0\u969 \sub TO_new\nosupersub 	= \uc0\u969 \sub TO_old\
 \nosupersub Q\sub K_new\nosupersub 	= Q\sub K_old\nosupersub \
 \uc0\u947 \sub new\nosupersub 	= \uc0\u955 \sub old\nosupersub  * \uc0\u969 \sub TO_old \nosupersub = osc[3] * osc[1]\sub \
 \
@@ -25,29 +23,29 @@ Drude\
 \uc0\u969 \sub P_new\nosupersub 	= \uc0\u969 \sub P_old \nosupersub / sqrt(epsinf)\
 \uc0\u947 \sub new\nosupersub 	= \uc0\u955 \sub old\nosupersub  * \uc0\u969 \sub P_old\
 \
-\pard\tx566\tx1133\tx1700\tx2267\tx2834\tx3401\tx3968\tx4535\tx5102\tx5669\tx6236\tx6803\pardirnatural\partightenfactor0
-\cf0 \nosupersub \uc0\u969 \sub P_old\nosupersub :	osc[1]\
+\nosupersub \uc0\u969 \sub P_old\nosupersub :	osc[1]\
 \uc0\u955 \sub old\nosupersub :		osc[3]\
 \
 Note: old osc[2] is -1 or negative to indicate Drude term. Its value is not further used as a parameter in the calculations.\
 \
+\pard\tx566\tx1133\tx1700\tx2267\tx2834\tx3401\tx3968\tx4535\tx5102\tx5669\tx6236\tx6803\pardirnatural\partightenfactor0
 
-\f1\b Examples:\
+\f1\b \cf0 Examples:\
+\pard\tx566\tx1133\tx1700\tx2267\tx2834\tx3401\tx3968\tx4535\tx5102\tx5669\tx6236\tx6803\pardirnatural\partightenfactor0
 
-\f0\b0 \ul Pt\ulnone \
+\f0\b0 \cf0 \ul Pt\ulnone \
     8.90\
 160000.0         -1.0           0.12\
 185541.0\
 \
-wP: 160000.0\
-y: 0.012\
+wP:	477325.88\
+y:	  19200.0\
 \
 \ul Ag\ulnone \
       1.0\
   31460.0         -1.0          0.05\
 \pard\tx593\pardeftab593\pardirnatural\partightenfactor0
-
-\f2 \cf2 \cb3 \
-wP: 31460.0\
-y: 0.05\
+\cf2 \cb3 \
+wP:	31460.0\
+y:	  1573.0\
 }
\ No newline at end of file

tests/inputFiles/eelsbosin001.yaml

@@ -5,13 +5,13 @@ PhiB:   1.8
 wMin:  50.0
 wMax: 700.0
 dw:     2.0
-Comment1: "MnO layer on Pt"
+Comment1: "MnO"
 Comment2: "Compare with eelsin001"
 NumberOfPeriodicLayers: 1
 
 Layers:
 - { Name: "MnO",
-    thickness: 994.0,
+    thickness: 100.0,
     epsInfinity: 4.95,
     Terms:
       [

tests/inputFiles/eelsbosin002.yaml

@@ -5,30 +5,25 @@ PhiB:   1.8
 wMin:  50.0
 wMax: 700.0
 dw:     2.0
-Comment1: "MnO"
-Comment2: "Compare with eelsin006"
+Comment1: "BaO"
+Comment2: "Compare with eelsin003"
 NumberOfPeriodicLayers: 1
 
 Layers:
-- { Name: "MnO",
-    thickness: 994.0,
-    epsInfinity: 4.95,
-    Terms:
-      [
-        {Type: Lorentz,
-         wTO: 269.0,
-         Qk:   16.000,
-         yk:    0.05}
-      ]
-  }
-- { Name: "Platinum",
+- { Name: "BaO",
     thickness: 1000.0,
-    epsInfinity: 8.90,
+    epsInfinity: 3.7,
     Terms:
       [
-        {Type: Drude,
-         wP: 62193.5,
-         y:  22264.9}
+        {Type: Lorentz,
+         wTO: 145.0,
+         Qk:   46.0,
+         yk:    7.25}
+      ,
+        {Type: Lorentz,
+         wTO: 422.0,
+         Qk:   56.0,
+         yk:   21.1}
       ]
   }
 

tests/inputFiles/eelsbosin002a.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "BaO"
+Comment2: "Compare with eelsin003 and materials20.json"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "BaO",
+    thickness: 1000.0,
+    epsInfinity: 3.7,
+    Terms:
+      [
+        {Type: Kurosawa,
+         wTO: 145.0,
+         yTO:  46.0,
+         wLO: 422.0,
+         yLO:  56.0}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin002b.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "BaO_2"
+Comment2: "Compare with eelsin003 and materials20.json"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "BaO",
+    thickness: 1000.0,
+    epsInfinity: 3.7,
+    Terms:
+      [
+        {Type: Kurosawa,
+         wTO: 145.0,
+         yTO:  46.0,
+         wLO: 414.0,
+         yLO:  56.0}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin003.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "NiO"
+Comment2: "Compare to eelsin002 and eelsin025"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "NiO",
+    thickness: 990.0,
+    epsInfinity: 5.25,
+    Terms:
+      [
+        {Type: Lorentz,
+         wTO: 398.15,
+         Qk:    5.94714,
+         yk:   13.745}
+      ,
+        {Type: Lorentz,
+         wTO: 562.01,
+         Qk:    0.092657,
+         yk:   69.57796}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin003a.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "NiO"
+Comment2: "Compare to materials20.json"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "NiO",
+    thickness: 990.0,
+    epsInfinity: 5.25,
+    Terms:
+      [
+        {Type: Kurosawa,
+         wTO: 393.7,
+         yTO:  10.8,
+         wLO: 584.7,
+         yLO:  10.8}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin004.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "STO 80 K"
+Comment2: "Compare to eelsin018"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "STO",
+    thickness: 1000.0,
+    epsInfinity: 5.16,
+    Terms:
+      [
+        {Type: Lorentz,
+         wTO:  50.5,
+         Qk:   16.0,
+         yk:    2.525}
+      ,
+        {Type: Lorentz,
+         wTO: 174.2,
+         Qk:    6.0,
+         yk:    8.71}
+      ,
+        {Type: Lorentz,
+         wTO: 548.9,
+         Qk:   10.0,
+         yk:   27.445}
+      ,
+        {Type: Lorentz,
+         wTO: 171.56,
+         Qk:    4.8,
+         yk:    8.578}
+      ,
+        {Type: Lorentz,
+         wTO: 481.0,
+         Qk:    5.35,
+         yk:   24.05}
+      ,
+        {Type: Lorentz,
+         wTO: 805.7,
+         Qk:   29.0,
+         yk:   40.285}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin004a.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "STO 300 K"
+Comment2: "Compare to eelsin019"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "STO",
+    thickness: 1000.0,
+    epsInfinity: 5.14,
+    Terms:
+      [
+        {Type: Lorentz,
+         wTO:  93.9831,
+         Qk:   25.8272,
+         yk:    4.699155}
+      ,
+        {Type: Lorentz,
+         wTO: 173.175,
+         Qk:    8.42197,
+         yk:    8.65875}
+      ,
+        {Type: Lorentz,
+         wTO: 543.346,
+         Qk:   17.5385,
+         yk:   27.1673}
+      ,
+        {Type: Lorentz,
+         wTO: 169.788,
+         Qk:    4.9,
+         yk:    8.4894}
+      ,
+        {Type: Lorentz,
+         wTO: 474.634,
+         Qk:    7.07977,
+         yk:   23.7317}
+      ,
+        {Type: Lorentz,
+         wTO: 795.385,
+         Qk:   28.3571,
+         yk:   39.76925}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin004b.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "STO 300 K"
+Comment2: "Compare to eelsin019"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "STO",
+    thickness: 1000.0,
+    epsInfinity: 5.14,
+    Terms:
+      [
+        {Type: Kurosawa,
+         wTO:  93.9831,
+         yTO:  25.8272,
+         wLO: 169.788,
+         yLO:   4.9}
+      ,
+        {Type: Kurosawa,
+         wTO: 173.175,
+         yTO:   8.42197,
+         wLO: 474.634,
+         yLO:   7.07977}
+      ,
+        {Type: Kurosawa,
+         wTO: 543.346,
+         yTO:  17.5385,
+         wLO: 795.385,
+         yLO:  28.3571}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin005.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "BTO"
+Comment2: "Compare to eelsin008 and eelsin015"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "BTO",
+    thickness: 70.0,
+    epsInfinity: 8.90,
+    Terms:
+      [
+        {Type: Lorentz,
+         wTO: 180.0,
+         Qk:    0.23,
+         yk:    1.8}
+      ,
+        {Type: Lorentz,
+         wTO: 295.0,
+         Qk:    6.53,
+         yk:   14.75}
+      ,
+        {Type: Lorentz,
+         wTO: 520.0,
+         Qk:    5.03,
+         yk:  145.6}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin005a.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "BTO"
+Comment2: "Compare to eelsin007 and material20.json"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "BTO",
+    thickness: 1000.0,
+    epsInfinity: 5.1295,
+    Terms:
+      [
+        {Type: Kurosawa,
+         wTO: 177.4,
+         yTO:   1.9262,
+         wLO: 184.003,
+         yLO:   9.718}
+      ,
+        {Type: Kurosawa,
+         wTO: 272.84,
+         yTO:  93.3091,
+         wLO: 470.972,
+         yLO:  14.31}
+      ,
+        {Type: Kurosawa,
+         wTO: 506.379,
+         yTO:  42.60,
+         wLO: 739.651,
+         yLO:  33.044}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin006.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "LaAlO3"
+Comment2: "Compare to eelsin013 and material20.json"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "LaAlO3",
+    thickness: 1000.0,
+    epsInfinity: 4.12,
+    Terms:
+      [
+        {Type: Kurosawa,
+         wTO: 188.0,
+         yTO:   0.4,
+         wLO: 276.4,
+         yLO:   3.7}
+      ,
+        {Type: Kurosawa,
+         wTO: 427.0,
+         yTO:   5.0,
+         wLO: 495.5,
+         yLO:   7.2}
+      ,
+        {Type: Kurosawa,
+         wTO: 495.72,
+         yTO:   3.8,
+         wLO: 596.1,
+         yLO:   3.8}
+      ,
+        {Type: Kurosawa,
+         wTO: 650.79,
+         yTO:  22.5,
+         wLO: 702.2,
+         yLO:  12.1}
+      ,
+        {Type: Kurosawa,
+         wTO: 708.2,
+         yTO:  55.3,
+         wLO: 744.1,
+         yLO:  66.0}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin007.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax:3500.0
+dw:     2.0
+Comment1: "NdNiO3"
+Comment2: "Compare to eelsin011 and material20.json"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "NdNiO3",
+    thickness: 1000.0,
+    epsInfinity: 5.12878,
+    Terms:
+      [
+        {Type: Kurosawa,
+         wTO: 398.0,
+         yTO: 428.8,
+         wLO: 149.2,
+         yLO: 887.6}
+      ,
+        {Type: Kurosawa,
+         wTO: 430.4,
+         yTO: 435.8,
+         wLO:  31.5,
+         yLO:  28.0}
+      ,
+        {Type: Kurosawa,
+         wTO: 470.0,
+         yTO: 542.1,
+         wLO: 254.5,
+         yLO: 290.8}
+      ,
+        {Type: Kurosawa,
+         wTO: 561.1,
+         yTO: 567.8,
+         wLO: 107.3,
+         yLO: 110.8}
+      ,
+        {Type: Kurosawa,
+         wTO:  729.9,
+         yTO: 1108.5,
+         wLO: 1155.6,
+         yLO: 1504.6}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax: 3500.0

tests/inputFiles/eelsbosin008.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax:2500.0
+dw:     2.0
+Comment1: "KTaO3"
+Comment2: "Compare to eelsin011 and material20.json"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "KTaO3",
+    thickness: 1000.0,
+    epsInfinity: 5.12878,
+    Terms:
+      [
+        {Type: Kurosawa,
+         wTO:  91.0,
+         yTO:   6.5,
+         wLO: 186.0,
+         yLO:   6.0}
+      ,
+        {Type: Kurosawa,
+         wTO: 201.0,
+         yTO:   6.0,
+         wLO: 423.0,
+         yLO:   6.5}
+      ,
+        {Type: Kurosawa,
+         wTO: 548.0,
+         yTO:  13.0,
+         wLO: 701.0,
+         yLO: 130.0}
+      ,
+        {Type: Kurosawa,
+         wTO: 710.0,
+         yTO: 130.0,
+         wLO: 750.0,
+         yLO:  20.0}
+      ,
+        {Type: Kurosawa,
+         wTO: 752.0,
+         yTO:  20.0,
+         wLO: 821.0,
+         yLO:  13.0}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax: 2500.0

tests/inputFiles/eelsbosin009.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax:1500.0
+dw:     2.0
+Comment1: "Sr2RuO4"
+Comment2: "Compare to eelsin010 and material20.json"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "Sr2RuO4",
+    thickness: 1000.0,
+    epsInfinity: 5.5,
+    Terms:
+      [
+       {Type: Kurosawa,
+         wTO: 195.0,
+         yTO:   9.2,
+         wLO: 250.0,
+         yLO:   9.2}
+      ,
+        {Type: Kurosawa,
+         wTO: 369.0,
+         yTO:  18.0,
+         wLO: 400.0,
+         yLO:  18.5}
+      ,
+        {Type: Kurosawa,
+         wTO: 412.5,
+         yTO:  17.1,
+         wLO: 450.0,
+         yLO:  17.1}
+      ,
+        {Type: Kurosawa,
+         wTO: 466.0,
+         yTO:  18.0,
+         wLO: 600.0,
+         yLO:  18.0}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax: 1500.0

tests/inputFiles/eelsbosin010.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "Pt"
+Comment2: "Compare with eelsin004"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "Platinum",
+    thickness: 1000.0,
+    epsInfinity: 8.90,
+    Terms:
+      [
+        {Type: Drude,
+         wP: 62193.5,
+         y:  22264.9}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin011.yaml

+E0:     4.0
+Theta: 60.0
+PhiA:   1.8
+PhiB:   1.8
+wMin:  50.0
+wMax: 700.0
+dw:     2.0
+Comment1: "Ag"
+Comment2: "Compare with eelsin005"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "Silver",
+    thickness: 1000.0,
+    epsInfinity: 1.0,
+    Terms:
+      [
+        {Type: Drude,
+         wP: 31460.0,
+         y:   1573.0}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0

tests/inputFiles/eelsbosin011a.yaml

+E0:      4.0
+Theta:  60.0
+PhiA:    1.8
+PhiB:    1.8
+wMin:   50.0
+wMax: 3000.0
+dw:      2.0
+Comment1: "Ag"
+Comment2: "Compare with material20.json"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "Silver",
+    thickness: 1000.0,
+    epsInfinity: 5.0,
+    Terms:
+      [
+        {Type: Drude,
+         wP: 160549.7,
+         y:    3590.0}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax: 3000.0

tests/inputFiles/eelsbosin012.yaml

+E0:      4.0
+Theta:  60.0
+PhiA:    1.8
+PhiB:    1.8
+wMin:   50.0
+wMax: 2000.0
+dw:      2.0
+Comment1: "MnO on Pt"
+Comment2: "Compare with eelsin006"
+NumberOfPeriodicLayers: 1
+
+Layers:
+- { Name: "MnO",
+    thickness: 994.0,
+    epsInfinity: 4.95,
+    Terms:
+      [
+        {Type: Lorentz,
+         wTO: 269.0,
+         Qk:   16.000,
+         yk:   13.45}
+     ]
+  }
+- { Name: "Platinum",
+    thickness: 1000.0,
+    epsInfinity: 8.90,
+    Terms:
+      [
+        {Type: Drude,
+         wP: 62193.5,
+         y:  22264.9}
+      ]
+  }
+
+ImageCharge: False
+
+T:     300.0
+Width:  57.0
+Gauss:   0.5
+Asym:    0.3
+EMin: -500.0
+EMax:  750.0