Selection criterion fixed in var_pt2_ratio
This commit is contained in:
parent
025911df0b
commit
8e02fe0497
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@ -0,0 +1,32 @@
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Ag GEN 36 2
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4
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11.074 1 1.712
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-166.201 2 1.391
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255.676 2 1.194
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-91.757 2 1.033
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3
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11.074 1 0.897
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-22.6472 2 1.226
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16.8557 2 0.9789
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4
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9.524 1 12.668
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227.659 2 1.662
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-363.576 2 1.4
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150.286 2 1.205
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Au GEN 68 2
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4
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10.881 1 2.286
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-97.386 2 1.088
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270.134 2 1.267
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-171.733 2 1.499
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3
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10.721 1 1.38
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-63.222 2 1.111
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60.634 2 0.987
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4
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9.383 1 11.
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225.822 2 1.66
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286.233 2 1.342
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-497.561 2 1.437
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@ -780,6 +780,27 @@ Ar GEN 10 2
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-1386.79918148 2 4.23753203
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1350.57102634 2 6.12344921
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Ag GEN 36 2
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6
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11.00000000 1 7.02317516
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178.71479273 2 1.36779344
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-206.54166000 2 1.85990342
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92.80009949 2 2.70385827
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-91.80009949 2 1.21149868
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77.25492677 3 2.46247055
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6
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-19159.46923372 2 2.56205947
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19178.09022506 2 3.28075183
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-19956.12207989 2 3.86486918
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12405.48540805 2 2.42437953
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-8569.95659418 2 5.14643113
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16121.59197935 2 4.79642660
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6
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-1054.66284551 2 1.92427691
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1072.38275494 2 1.94184452
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-1.15533162 2 27.95704514
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88.48945385 2 1.25545336
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-0.36033231 2 10.04954095
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-85.97371403 2 1.49011553
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219
ocaml/Element.ml
219
ocaml/Element.ml
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@ -9,6 +9,7 @@ type t =
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|Li|Be |B |C |N |O |F |Ne
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|Na|Mg |Al|Si|P |S |Cl|Ar
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|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
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|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
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with sexp
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let of_string x =
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@ -50,6 +51,24 @@ let of_string x =
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| "Se" | "Selenium" -> Se
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| "Br" | "Bromine" -> Br
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| "Kr" | "Krypton" -> Kr
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| "Rb" | "Rubidium" -> Rb
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| "Sr" | "Strontium" -> Sr
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| "Y" | "Yttrium" -> Y
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| "Zr" | "Zirconium" -> Zr
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| "Nb" | "Niobium" -> Nb
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| "Mo" | "Molybdenum" -> Mo
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| "Tc" | "Technetium" -> Tc
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| "Ru" | "Ruthenium" -> Ru
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| "Rh" | "Rhodium" -> Rh
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| "Pd" | "Palladium" -> Pd
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| "Ag" | "Silver" -> Ag
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| "Cd" | "Cadmium" -> Cd
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| "In" | "Indium" -> In
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| "Sn" | "Tin" -> Sn
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| "Sb" | "Antimony" -> Sb
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| "Te" | "Tellurium" -> Te
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| "I" | "Iodine" -> I
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| "Xe" | "Xenon" -> Xe
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| x -> raise (ElementError ("Element "^x^" unknown"))
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@ -91,6 +110,24 @@ let to_string = function
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| Se -> "Se"
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| Br -> "Br"
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| Kr -> "Kr"
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| Rb -> "Rb"
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| Sr -> "Sr"
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| Y -> "Y"
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| Zr -> "Zr"
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| Nb -> "Nb"
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| Mo -> "Mo"
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| Tc -> "Tc"
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| Ru -> "Ru"
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| Rh -> "Rh"
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| Pd -> "Pd"
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| Ag -> "Ag"
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| Cd -> "Cd"
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| In -> "In"
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| Sn -> "Sn"
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| Sb -> "Sb"
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| Te -> "Te"
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| I -> "I"
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| Xe -> "Xe"
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let to_long_string = function
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@ -131,6 +168,24 @@ let to_long_string = function
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| Se -> "Selenium"
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| Br -> "Bromine"
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| Kr -> "Krypton"
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| Rb -> "Rubidium"
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| Sr -> "Strontium"
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| Y -> "Yttrium"
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| Zr -> "Zirconium"
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| Nb -> "Niobium"
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| Mo -> "Molybdenum"
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| Tc -> "Technetium"
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| Ru -> "Ruthenium"
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| Rh -> "Rhodium"
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| Pd -> "Palladium"
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| Ag -> "Silver"
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| Cd -> "Cadmium"
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| In -> "Indium"
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| Sn -> "Tin"
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| Sb -> "Antimony"
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| Te -> "Tellurium"
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| I -> "Iodine"
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| Xe -> "Xenon"
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let to_charge c =
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@ -172,47 +227,83 @@ let to_charge c =
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| Se -> 34
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| Br -> 35
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| Kr -> 36
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| Rb -> 37
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| Sr -> 38
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| Y -> 39
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| Zr -> 40
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| Nb -> 41
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| Mo -> 42
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| Tc -> 43
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| Ru -> 44
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| Rh -> 45
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| Pd -> 46
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| Ag -> 47
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| Cd -> 48
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| In -> 49
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| Sn -> 50
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| Sb -> 51
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| Te -> 52
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| I -> 53
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| Xe -> 54
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in Charge.of_int result
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let of_charge c = match (Charge.to_int c) with
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| 0 -> X
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| 1 -> H
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| 2 -> He
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| 3 -> Li
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| 4 -> Be
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| 5 -> B
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| 6 -> C
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| 7 -> N
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| 8 -> O
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| 9 -> F
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| 10 -> Ne
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| 11 -> Na
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| 12 -> Mg
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| 13 -> Al
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| 14 -> Si
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| 15 -> P
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| 16 -> S
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| 17 -> Cl
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| 18 -> Ar
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| 19 -> K
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| 20 -> Ca
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| 21 -> Sc
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| 22 -> Ti
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| 23 -> V
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| 24 -> Cr
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| 25 -> Mn
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| 26 -> Fe
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| 27 -> Co
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| 28 -> Ni
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| 29 -> Cu
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| 30 -> Zn
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| 31 -> Ga
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| 32 -> Ge
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| 33 -> As
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| 34 -> Se
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| 35 -> Br
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| 36 -> Kr
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| 0 -> X
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| 1 -> H
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| 2 -> He
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| 3 -> Li
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| 4 -> Be
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| 5 -> B
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| 6 -> C
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| 7 -> N
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| 8 -> O
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| 9 -> F
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| 10 -> Ne
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| 11 -> Na
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| 12 -> Mg
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| 13 -> Al
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| 14 -> Si
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| 15 -> P
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| 16 -> S
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| 17 -> Cl
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| 18 -> Ar
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| 19 -> K
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| 20 -> Ca
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| 21 -> Sc
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| 22 -> Ti
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| 23 -> V
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| 24 -> Cr
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| 25 -> Mn
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| 26 -> Fe
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| 27 -> Co
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| 28 -> Ni
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| 29 -> Cu
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| 30 -> Zn
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| 31 -> Ga
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| 32 -> Ge
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| 33 -> As
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| 34 -> Se
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| 35 -> Br
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| 36 -> Kr
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| 37 -> Rb
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| 38 -> Sr
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| 39 -> Y
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| 40 -> Zr
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| 41 -> Nb
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| 42 -> Mo
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| 43 -> Tc
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| 44 -> Ru
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| 45 -> Rh
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| 46 -> Pd
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| 47 -> Ag
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| 48 -> Cd
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| 49 -> In
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| 50 -> Sn
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| 51 -> Sb
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| 52 -> Te
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| 53 -> I
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| 54 -> Xe
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| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
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@ -255,6 +346,24 @@ let covalent_radius x =
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| Se -> 0.70
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| Br -> 1.24
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| Kr -> 1.91
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| Rb -> 2.20
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| Sr -> 1.95
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| Y -> 1.90
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| Zr -> 1.75
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| Nb -> 1.64
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| Mo -> 1.54
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| Tc -> 1.47
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| Ru -> 1.46
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| Rh -> 1.42
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| Pd -> 1.39
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| Ag -> 1.45
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| Cd -> 1.44
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| In -> 1.42
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| Sn -> 1.39
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| Sb -> 1.39
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| Te -> 1.38
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| I -> 1.39
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| Xe -> 1.40
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in
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Units.angstrom_to_bohr *. (result x)
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|> Positive_float.of_float
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@ -298,6 +407,24 @@ let vdw_radius x =
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| Se -> 1.70
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| Br -> 2.10
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| Kr -> 1.70
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| Rb -> 3.03
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| Sr -> 2.49
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| Y -> 0.
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| Zr -> 0.
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| Nb -> 0.
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| Mo -> 0.
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| Tc -> 0.
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| Ru -> 0.
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| Rh -> 0.
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| Pd -> 1.63
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| Ag -> 1.72
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| Cd -> 1.58
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| In -> 1.93
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| Sn -> 2.17
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| Sb -> 2.06
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| Te -> 2.06
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| I -> 1.98
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| Xe -> 2.16
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in
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Units.angstrom_to_bohr *. (result x)
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|> Positive_float.of_float
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@ -341,6 +468,24 @@ let mass x =
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| Se -> 78.96
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| Br -> 79.904
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| Kr -> 83.80
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| Rb -> 85.4678
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| Sr -> 87.62
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| Y -> 88.90584
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| Zr -> 91.224
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| Nb -> 92.90637
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| Mo -> 95.95
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| Tc -> 98.
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| Ru -> 101.07
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| Rh -> 102.90550
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| Pd -> 106.42
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| Ag -> 107.8682
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| Cd -> 112.414
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| In -> 114.818
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| Sn -> 118.710
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| Sb -> 121.760
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| Te -> 127.60
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| I -> 126.90447
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| Xe -> 131.293
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in
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result x
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|> Positive_float.of_float
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@ -6,6 +6,7 @@ type t =
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|Li|Be |B |C |N |O |F |Ne
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|Na|Mg |Al|Si|P |S |Cl|Ar
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|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
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|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
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with sexp
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(** String conversion functions *)
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@ -11,7 +11,7 @@ program var_pt2_ratio_run
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double precision, allocatable :: psi_det_save(:,:,:), psi_coef_save(:,:)
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double precision :: E_fci, E_var, ratio, E_ref
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double precision :: E_fci, E_var, ratio, E_ref, selection_criterion_save
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integer :: Nmin, Nmax
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pt2 = 1.d0
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@ -30,6 +30,7 @@ program var_pt2_ratio_run
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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selection_criterion_save = selection_criterion
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call diagonalize_CI
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call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
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E_ref = CI_energy(1) + pt2(1)
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@ -46,6 +47,8 @@ program var_pt2_ratio_run
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Nmax = max(Nmax,Nmin+10)
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! Select new determinants
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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selection_criterion = selection_criterion_save
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SOFT_TOUCH selection_criterion selection_criterion_min selection_criterion_factor
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else
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Nmax = N_det
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N_det = Nmin + (Nmax-Nmin)/2
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@ -22,7 +22,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
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perror("Error opening mmap file for reading");
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exit(EXIT_FAILURE);
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}
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map = mmap(0, bytes, PROT_READ, MAP_SHARED, fd, 0);
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map = mmap(NULL, bytes, PROT_READ, MAP_SHARED, fd, 0);
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}
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else
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{
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@ -49,7 +49,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only)
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exit(EXIT_FAILURE);
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}
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map = mmap(0, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
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map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
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}
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if (map == MAP_FAILED) {
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