mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 16:53:50 +02:00
1014 lines
20 KiB
OCaml
1014 lines
20 KiB
OCaml
open Sexplib.Std
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open Qptypes
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exception ElementError of string
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type t = X
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|H |He
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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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|Cs|Ba|La|Hf|Ta|W |Re|Os|Ir|Pt|Au|Hg|Tl|Pb|Bi|Po|At|Rn
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|Fr|Ra|Ac|Rf|Db|Sg|Bh|Hs|Mt|Ds|Rg|Cn|Nh|Fl|Mc|Lv|Ts|Og
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|Ce|Pr|Nd|Pm|Sm|Eu|Gd|Tb|Dy|Ho|Er|Tm|Yb|Lu
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|Th|Pa|U |Np|Pu|Am|Cm|Bk|Cf|Es|Fm|Md|No|Lr
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[@@deriving sexp]
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let of_string x =
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match (String.capitalize_ascii (String.lowercase_ascii x)) with
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| "X" | "Dummy" -> X
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| "H" | "Hydrogen" -> H
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| "He" | "Helium" -> He
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| "Li" | "Lithium" -> Li
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| "Be" | "Beryllium" -> Be
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| "B" | "Boron" -> B
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| "C" | "Carbon" -> C
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| "N" | "Nitrogen" -> N
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| "O" | "Oxygen" -> O
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| "F" | "Fluorine" -> F
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| "Ne" | "Neon" -> Ne
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| "Na" | "Sodium" -> Na
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| "Mg" | "Magnesium" -> Mg
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| "Al" | "Aluminum" -> Al
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| "Si" | "Silicon" -> Si
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| "P" | "Phosphorus" -> P
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| "S" | "Sulfur" -> S
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| "Cl" | "Chlorine" -> Cl
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| "Ar" | "Argon" -> Ar
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| "K" | "Potassium" -> K
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| "Ca" | "Calcium" -> Ca
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| "Sc" | "Scandium" -> Sc
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| "Ti" | "Titanium" -> Ti
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| "V" | "Vanadium" -> V
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| "Cr" | "Chromium" -> Cr
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| "Mn" | "Manganese" -> Mn
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| "Fe" | "Iron" -> Fe
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| "Co" | "Cobalt" -> Co
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| "Ni" | "Nickel" -> Ni
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| "Cu" | "Copper" -> Cu
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| "Zn" | "Zinc" -> Zn
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| "Ga" | "Gallium" -> Ga
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| "Ge" | "Germanium" -> Ge
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| "As" | "Arsenic" -> As
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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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| "Cs" | "Cesium" -> Cs
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| "Ba" | "Barium" -> Ba
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| "La" | "Lanthanum" -> La
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| "Ce" | "Cerium" -> Ce
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| "Pr" | "Praseodymium" -> Pr
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| "Nd" | "Neodymium" -> Nd
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| "Pm" | "Promethium" -> Pm
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| "Sm" | "Samarium" -> Sm
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| "Eu" | "Europium" -> Eu
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| "Gd" | "Gadolinium" -> Gd
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| "Tb" | "Terbium" -> Tb
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| "Dy" | "Dysprosium" -> Dy
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| "Ho" | "Holmium" -> Ho
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| "Er" | "Erbium" -> Er
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| "Tm" | "Thulium" -> Tm
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| "Yb" | "Ytterbium" -> Yb
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| "Lu" | "Lutetium" -> Lu
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| "Hf" | "Hafnium" -> Hf
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| "Ta" | "Tantalum" -> Ta
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| "W" | "Tungsten" -> W
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| "Re" | "Rhenium" -> Re
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| "Os" | "Osmium" -> Os
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| "Ir" | "Iridium" -> Ir
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| "Pt" | "Platinum" -> Pt
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| "Au" | "Gold" -> Au
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| "Hg" | "Mercury" -> Hg
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| "Tl" | "Thallium" -> Tl
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| "Pb" | "Lead" -> Pb
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| "Bi" | "Bismuth" -> Bi
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| "Po" | "Polonium" -> Po
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| "At" | "Astatine" -> At
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| "Rn" | "Radon" -> Rn
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| "Fr" | "Francium" -> Fr
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| "Ra" | "Radium" -> Ra
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| "Ac" | "Actinium" -> Ac
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| "Th" | "Thorium" -> Th
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| "Pa" | "Protactinium" -> Pa
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| "U" | "Uranium" -> U
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| "Np" | "Neptunium" -> Np
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| "Pu" | "Plutonium" -> Pu
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| "Am" | "Americium" -> Am
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| "Cm" | "Curium" -> Cm
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| "Bk" | "Berkelium" -> Bk
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| "Cf" | "Californium" -> Cf
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| "Es" | "Einsteinium" -> Es
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| "Fm" | "Fermium" -> Fm
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| "Md" | "Mendelevium" -> Md
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| "No" | "Nobelium" -> No
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| "Lr" | "Lawrencium" -> Lr
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| "Rf" | "Rutherfordium"-> Rf
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| "Db" | "Dubnium" -> Db
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| "Sg" | "Seaborgium" -> Sg
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| "Bh" | "Bohrium" -> Bh
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| "Hs" | "Hassium" -> Hs
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| "Mt" | "Meitnerium" -> Mt
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| "Ds" | "Darmstadtium" -> Ds
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| "Rg" | "Roentgenium" -> Rg
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| "Cn" | "Copernicium" -> Cn
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| "Nh" | "Nihonium" -> Nh
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| "Fl" | "Flerovium" -> Fl
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| "Mc" | "Moscovium" -> Mc
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| "Lv" | "Livermorium" -> Lv
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| "Ts" | "Tennessine" -> Ts
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| "Og" | "Oganesson" -> Og
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| x -> raise (ElementError ("Element "^x^" unknown"))
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let to_string = function
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| X -> "X"
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| H -> "H"
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| He -> "He"
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| Li -> "Li"
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| Be -> "Be"
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| B -> "B"
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| C -> "C"
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| N -> "N"
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| O -> "O"
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| F -> "F"
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| Ne -> "Ne"
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| Na -> "Na"
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| Mg -> "Mg"
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| Al -> "Al"
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| Si -> "Si"
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| P -> "P"
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| S -> "S"
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| Cl -> "Cl"
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| Ar -> "Ar"
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| K -> "K"
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| Ca -> "Ca"
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| Sc -> "Sc"
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| Ti -> "Ti"
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| V -> "V"
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| Cr -> "Cr"
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| Mn -> "Mn"
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| Fe -> "Fe"
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| Co -> "Co"
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| Ni -> "Ni"
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| Cu -> "Cu"
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| Zn -> "Zn"
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| Ga -> "Ga"
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| Ge -> "Ge"
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| As -> "As"
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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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| Cs -> "Cs"
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| Ba -> "Ba"
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| La -> "La"
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| Hf -> "Hf"
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| Ta -> "Ta"
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| W -> "W"
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| Re -> "Re"
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| Os -> "Os"
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| Ir -> "Ir"
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| Pt -> "Pt"
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| Au -> "Au"
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| Hg -> "Hg"
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| Tl -> "Tl"
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| Pb -> "Pb"
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| Bi -> "Bi"
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| Po -> "Po"
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| At -> "At"
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| Rn -> "Rn"
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| Fr -> "Fr"
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| Ra -> "Ra"
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| Ac -> "Ac"
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| Rf -> "Rf"
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| Db -> "Db"
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| Sg -> "Sg"
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| Bh -> "Bh"
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| Hs -> "Hs"
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| Mt -> "Mt"
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| Ds -> "Ds"
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| Rg -> "Rg"
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| Cn -> "Cn"
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| Nh -> "Nh"
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| Fl -> "Fl"
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| Mc -> "Mc"
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| Lv -> "Lv"
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| Ts -> "Ts"
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| Og -> "Og"
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| Ce -> "Ce"
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| Pr -> "Pr"
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| Nd -> "Nd"
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| Pm -> "Pm"
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| Sm -> "Sm"
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| Eu -> "Eu"
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| Gd -> "Gd"
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| Tb -> "Tb"
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| Dy -> "Dy"
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| Ho -> "Ho"
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| Er -> "Er"
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| Tm -> "Tm"
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| Yb -> "Yb"
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| Lu -> "Lu"
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| Th -> "Th"
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| Pa -> "Pa"
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| U -> "U"
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| Np -> "Np"
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| Pu -> "Pu"
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| Am -> "Am"
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| Cm -> "Cm"
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| Bk -> "Bk"
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| Cf -> "Cf"
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| Es -> "Es"
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| Fm -> "Fm"
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| Md -> "Md"
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| No -> "No"
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| Lr -> "Lr"
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let to_long_string = function
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| X -> "Dummy"
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| H -> "Hydrogen"
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| He -> "Helium"
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| Li -> "Lithium"
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| Be -> "Beryllium"
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| B -> "Boron"
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| C -> "Carbon"
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| N -> "Nitrogen"
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| O -> "Oxygen"
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| F -> "Fluorine"
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| Ne -> "Neon"
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| Na -> "Sodium"
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| Mg -> "Magnesium"
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| Al -> "Aluminum"
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| Si -> "Silicon"
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| P -> "Phosphorus"
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| S -> "Sulfur"
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| Cl -> "Chlorine"
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| Ar -> "Argon"
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| K -> "Potassium"
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| Ca -> "Calcium"
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| Sc -> "Scandium"
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| Ti -> "Titanium"
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| V -> "Vanadium"
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| Cr -> "Chromium"
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| Mn -> "Manganese"
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| Fe -> "Iron"
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| Co -> "Cobalt"
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| Ni -> "Nickel"
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| Cu -> "Copper"
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| Zn -> "Zinc"
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| Ga -> "Gallium"
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| Ge -> "Germanium"
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| As -> "Arsenic"
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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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| Cs -> "Cesium"
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| Ba -> "Barium"
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| La -> "Lanthanum"
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| Ce -> "Cerium"
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| Pr -> "Praseodymium"
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| Nd -> "Neodymium"
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| Pm -> "Promethium"
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| Sm -> "Samarium"
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| Eu -> "Europium"
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| Gd -> "Gadolinium"
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| Tb -> "Terbium"
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| Dy -> "Dysprosium"
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| Ho -> "Holmium"
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| Er -> "Erbium"
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| Tm -> "Thulium"
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| Yb -> "Ytterbium"
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| Lu -> "Lutetium"
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| Hf -> "Hafnium"
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| Ta -> "Tantalum"
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| W -> "Tungsten"
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| Re -> "Rhenium"
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| Os -> "Osmium"
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| Ir -> "Iridium"
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| Pt -> "Platinum"
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| Au -> "Gold"
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| Hg -> "Mercury"
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| Tl -> "Thallium"
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| Pb -> "Lead"
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| Bi -> "Bismuth"
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| Po -> "Polonium"
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| At -> "Astatine"
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| Rn -> "Radon"
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| Fr -> "Francium"
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| Ra -> "Radium"
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| Ac -> "Actinium"
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| Th -> "Thorium"
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| Pa -> "Protactinium"
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| U -> "Uranium"
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| Np -> "Neptunium"
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| Pu -> "Plutonium"
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| Am -> "Americium"
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| Cm -> "Curium"
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| Bk -> "Berkelium"
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| Cf -> "Californium"
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| Es -> "Einsteinium"
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| Fm -> "Fermium"
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| Md -> "Mendelevium"
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| No -> "Nobelium"
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| Lr -> "Lawrencium"
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| Rf -> "Rutherfordium"
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| Db -> "Dubnium"
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| Sg -> "Seaborgium"
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| Bh -> "Bohrium"
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| Hs -> "Hassium"
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| Mt -> "Meitnerium"
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| Ds -> "Darmstadtium"
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| Rg -> "Roentgenium"
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| Cn -> "Copernicium"
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| Nh -> "Nihonium"
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| Fl -> "Flerovium"
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| Mc -> "Moscovium"
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| Lv -> "Livermorium"
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| Ts -> "Tennessine"
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| Og -> "Oganesson"
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let to_charge c =
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let result = match c with
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| X -> 0
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| H -> 1
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| He -> 2
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| Li -> 3
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| Be -> 4
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| B -> 5
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| C -> 6
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| N -> 7
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| O -> 8
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| F -> 9
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| Ne -> 10
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| Na -> 11
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| Mg -> 12
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| Al -> 13
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| Si -> 14
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| P -> 15
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| S -> 16
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| Cl -> 17
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| Ar -> 18
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| K -> 19
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| Ca -> 20
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| Sc -> 21
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| Ti -> 22
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| V -> 23
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| Cr -> 24
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| Mn -> 25
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| Fe -> 26
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| Co -> 27
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| Ni -> 28
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| Cu -> 29
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| Zn -> 30
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| Ga -> 31
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| Ge -> 32
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| As -> 33
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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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| Cs -> 55
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| Ba -> 56
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| La -> 57
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| Ce -> 58
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| Pr -> 59
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| Nd -> 60
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| Pm -> 61
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| Sm -> 62
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| Eu -> 63
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| Gd -> 64
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| Tb -> 65
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| Dy -> 66
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| Ho -> 67
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| Er -> 68
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| Tm -> 69
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| Yb -> 70
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| Lu -> 71
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| Hf -> 72
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| Ta -> 73
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| W -> 74
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| Re -> 75
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| Os -> 76
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| Ir -> 77
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| Pt -> 78
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| Au -> 79
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| Hg -> 80
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| Tl -> 81
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| Pb -> 82
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| Bi -> 83
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| Po -> 84
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| At -> 85
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| Rn -> 86
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| Fr -> 87
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| Ra -> 88
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| Ac -> 89
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| Th -> 90
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| Pa -> 91
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| U -> 92
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| Np -> 93
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| Pu -> 94
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| Am -> 95
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| Cm -> 96
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| Bk -> 97
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| Cf -> 98
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| Es -> 99
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| Fm -> 100
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| Md -> 101
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| No -> 102
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| Lr -> 103
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| Rf -> 104
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| Db -> 105
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| Sg -> 106
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| Bh -> 107
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| Hs -> 108
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| Mt -> 109
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| Ds -> 110
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| Rg -> 111
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| Cn -> 112
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| Nh -> 113
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| Fl -> 114
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| Mc -> 115
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| Lv -> 116
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| Ts -> 117
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| Og -> 118
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in Charge.of_int result
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|
|
|
|
let of_charge c = match (Charge.to_int c) with
|
|
| 0 -> X
|
|
| 1 -> H
|
|
| 2 -> He
|
|
| 3 -> Li
|
|
| 4 -> Be
|
|
| 5 -> B
|
|
| 6 -> C
|
|
| 7 -> N
|
|
| 8 -> O
|
|
| 9 -> F
|
|
| 10 -> Ne
|
|
| 11 -> Na
|
|
| 12 -> Mg
|
|
| 13 -> Al
|
|
| 14 -> Si
|
|
| 15 -> P
|
|
| 16 -> S
|
|
| 17 -> Cl
|
|
| 18 -> Ar
|
|
| 19 -> K
|
|
| 20 -> Ca
|
|
| 21 -> Sc
|
|
| 22 -> Ti
|
|
| 23 -> V
|
|
| 24 -> Cr
|
|
| 25 -> Mn
|
|
| 26 -> Fe
|
|
| 27 -> Co
|
|
| 28 -> Ni
|
|
| 29 -> Cu
|
|
| 30 -> Zn
|
|
| 31 -> Ga
|
|
| 32 -> Ge
|
|
| 33 -> As
|
|
| 34 -> Se
|
|
| 35 -> Br
|
|
| 36 -> Kr
|
|
| 37 -> Rb
|
|
| 38 -> Sr
|
|
| 39 -> Y
|
|
| 40 -> Zr
|
|
| 41 -> Nb
|
|
| 42 -> Mo
|
|
| 43 -> Tc
|
|
| 44 -> Ru
|
|
| 45 -> Rh
|
|
| 46 -> Pd
|
|
| 47 -> Ag
|
|
| 48 -> Cd
|
|
| 49 -> In
|
|
| 50 -> Sn
|
|
| 51 -> Sb
|
|
| 52 -> Te
|
|
| 53 -> I
|
|
| 54 -> Xe
|
|
| 55 -> Cs
|
|
| 56 -> Ba
|
|
| 57 -> La
|
|
| 58 -> Ce
|
|
| 59 -> Pr
|
|
| 60 -> Nd
|
|
| 61 -> Pm
|
|
| 62 -> Sm
|
|
| 63 -> Eu
|
|
| 64 -> Gd
|
|
| 65 -> Tb
|
|
| 66 -> Dy
|
|
| 67 -> Ho
|
|
| 68 -> Er
|
|
| 69 -> Tm
|
|
| 70 -> Yb
|
|
| 71 -> Lu
|
|
| 72 -> Hf
|
|
| 73 -> Ta
|
|
| 74 -> W
|
|
| 75 -> Re
|
|
| 76 -> Os
|
|
| 77 -> Ir
|
|
| 78 -> Pt
|
|
| 79 -> Au
|
|
| 80 -> Hg
|
|
| 81 -> Tl
|
|
| 82 -> Pb
|
|
| 83 -> Bi
|
|
| 84 -> Po
|
|
| 85 -> At
|
|
| 86 -> Rn
|
|
| 87 -> Fr
|
|
| 88 -> Ra
|
|
| 89 -> Ac
|
|
| 90 -> Th
|
|
| 91 -> Pa
|
|
| 92 -> U
|
|
| 93 -> Np
|
|
| 94 -> Pu
|
|
| 95 -> Am
|
|
| 96 -> Cm
|
|
| 97 -> Bk
|
|
| 98 -> Cf
|
|
| 99 -> Es
|
|
| 100 -> Fm
|
|
| 101 -> Md
|
|
| 102 -> No
|
|
| 103 -> Lr
|
|
| 104 -> Rf
|
|
| 105 -> Db
|
|
| 106 -> Sg
|
|
| 107 -> Bh
|
|
| 108 -> Hs
|
|
| 109 -> Mt
|
|
| 110 -> Ds
|
|
| 111 -> Rg
|
|
| 112 -> Cn
|
|
| 113 -> Nh
|
|
| 114 -> Fl
|
|
| 115 -> Mc
|
|
| 116 -> Lv
|
|
| 117 -> Ts
|
|
| 118 -> Og
|
|
| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
|
|
|
|
|
|
let covalent_radius x =
|
|
let result = function
|
|
| X -> 0.
|
|
| H -> 0.31
|
|
| He -> 0.28
|
|
| Li -> 1.28
|
|
| Be -> 0.96
|
|
| B -> 0.85
|
|
| C -> 0.76
|
|
| N -> 0.71
|
|
| O -> 0.66
|
|
| F -> 0.57
|
|
| Ne -> 0.58
|
|
| Na -> 1.66
|
|
| Mg -> 1.41
|
|
| Al -> 1.21
|
|
| Si -> 1.11
|
|
| P -> 1.07
|
|
| S -> 1.05
|
|
| Cl -> 1.02
|
|
| Ar -> 1.06
|
|
| K -> 2.03
|
|
| Ca -> 1.76
|
|
| Sc -> 1.70
|
|
| Ti -> 1.60
|
|
| V -> 1.53
|
|
| Cr -> 1.39
|
|
| Mn -> 1.39
|
|
| Fe -> 1.32
|
|
| Co -> 1.26
|
|
| Ni -> 1.24
|
|
| Cu -> 1.32
|
|
| Zn -> 1.22
|
|
| Ga -> 1.22
|
|
| Ge -> 1.20
|
|
| As -> 1.19
|
|
| Se -> 1.20
|
|
| Br -> 1.20
|
|
| Kr -> 1.16
|
|
| Rb -> 2.20
|
|
| Sr -> 1.95
|
|
| Y -> 1.90
|
|
| Zr -> 1.75
|
|
| Nb -> 1.64
|
|
| Mo -> 1.54
|
|
| Tc -> 1.47
|
|
| Ru -> 1.46
|
|
| Rh -> 1.42
|
|
| Pd -> 1.39
|
|
| Ag -> 1.45
|
|
| Cd -> 1.44
|
|
| In -> 1.42
|
|
| Sn -> 1.39
|
|
| Sb -> 1.39
|
|
| Te -> 1.38
|
|
| I -> 1.39
|
|
| Xe -> 1.40
|
|
| Cs -> 2.44
|
|
| Ba -> 2.15
|
|
| La -> 2.07
|
|
| Ce -> 2.04
|
|
| Pr -> 2.03
|
|
| Nd -> 2.01
|
|
| Pm -> 1.99
|
|
| Sm -> 1.98
|
|
| Eu -> 1.98
|
|
| Gd -> 1.96
|
|
| Tb -> 1.94
|
|
| Dy -> 1.92
|
|
| Ho -> 1.92
|
|
| Er -> 1.89
|
|
| Tm -> 1.90
|
|
| Yb -> 1.87
|
|
| Lu -> 1.87
|
|
| Hf -> 1.75
|
|
| Ta -> 1.70
|
|
| W -> 1.62
|
|
| Re -> 1.51
|
|
| Os -> 1.44
|
|
| Ir -> 1.41
|
|
| Pt -> 1.36
|
|
| Au -> 1.36
|
|
| Hg -> 1.32
|
|
| Tl -> 1.45
|
|
| Pb -> 1.46
|
|
| Bi -> 1.48
|
|
| Po -> 1.40
|
|
| At -> 1.50
|
|
| Rn -> 1.50
|
|
| Fr -> 2.60
|
|
| Ra -> 2.21
|
|
| Ac -> 2.15
|
|
| Th -> 2.06
|
|
| Pa -> 2.00
|
|
| U -> 1.96
|
|
| Np -> 1.90
|
|
| Pu -> 1.87
|
|
| Am -> 1.80
|
|
| Cm -> 1.69
|
|
| Bk -> raise (ElementError "Covalent radius not defined for Bk")
|
|
| Cf -> raise (ElementError "Covalent radius not defined for Cf")
|
|
| Es -> raise (ElementError "Covalent radius not defined for Es")
|
|
| Fm -> raise (ElementError "Covalent radius not defined for Fm")
|
|
| Md -> raise (ElementError "Covalent radius not defined for Md")
|
|
| No -> raise (ElementError "Covalent radius not defined for No")
|
|
| Lr -> raise (ElementError "Covalent radius not defined for Lr")
|
|
| Rf -> raise (ElementError "Covalent radius not defined for Rf")
|
|
| Db -> raise (ElementError "Covalent radius not defined for Db")
|
|
| Sg -> raise (ElementError "Covalent radius not defined for Sg")
|
|
| Bh -> raise (ElementError "Covalent radius not defined for Bh")
|
|
| Hs -> raise (ElementError "Covalent radius not defined for Hs")
|
|
| Mt -> raise (ElementError "Covalent radius not defined for Mt")
|
|
| Ds -> raise (ElementError "Covalent radius not defined for Ds")
|
|
| Rg -> raise (ElementError "Covalent radius not defined for Rg")
|
|
| Cn -> raise (ElementError "Covalent radius not defined for Cn")
|
|
| Nh -> raise (ElementError "Covalent radius not defined for Nh")
|
|
| Fl -> raise (ElementError "Covalent radius not defined for Fl")
|
|
| Mc -> raise (ElementError "Covalent radius not defined for Mc")
|
|
| Lv -> raise (ElementError "Covalent radius not defined for Lv")
|
|
| Ts -> raise (ElementError "Covalent radius not defined for Ts")
|
|
| Og -> raise (ElementError "Covalent radius not defined for Og")
|
|
in
|
|
Units.angstrom_to_bohr *. (result x)
|
|
|> Positive_float.of_float
|
|
|
|
|
|
let vdw_radius x =
|
|
let result = function
|
|
| X -> Some 0.
|
|
| H -> Some 1.20
|
|
| He -> Some 1.40
|
|
| Li -> Some 1.82
|
|
| Be -> None
|
|
| B -> None
|
|
| C -> Some 1.70
|
|
| N -> Some 1.55
|
|
| O -> Some 1.52
|
|
| F -> Some 1.47
|
|
| Ne -> Some 1.54
|
|
| Na -> Some 2.27
|
|
| Mg -> Some 1.73
|
|
| Al -> Some 1.94
|
|
| Si -> Some 2.10
|
|
| P -> Some 1.80
|
|
| S -> Some 1.80
|
|
| Cl -> Some 1.75
|
|
| Ar -> Some 1.88
|
|
| K -> Some 2.75
|
|
| Ca -> None
|
|
| Sc -> None
|
|
| Ti -> None
|
|
| V -> Some 1.98
|
|
| Cr -> Some 1.94
|
|
| Mn -> Some 1.93
|
|
| Fe -> Some 1.93
|
|
| Co -> Some 1.92
|
|
| Ni -> Some 1.63
|
|
| Cu -> Some 1.40
|
|
| Zn -> Some 1.39
|
|
| Ga -> Some 1.87
|
|
| Ge -> None
|
|
| As -> Some 1.85
|
|
| Se -> Some 1.90
|
|
| Br -> Some 1.85
|
|
| Kr -> Some 2.02
|
|
| Rb -> Some 3.03
|
|
| Sr -> Some 2.49
|
|
| Y -> None
|
|
| Zr -> None
|
|
| Nb -> None
|
|
| Mo -> None
|
|
| Tc -> None
|
|
| Ru -> None
|
|
| Rh -> None
|
|
| Pd -> Some 1.63
|
|
| Ag -> Some 1.72
|
|
| Cd -> Some 1.58
|
|
| In -> Some 1.93
|
|
| Sn -> Some 2.17
|
|
| Sb -> Some 2.06
|
|
| Te -> Some 2.06
|
|
| I -> Some 1.98
|
|
| Xe -> Some 2.16
|
|
| Cs -> None
|
|
| Ba -> None
|
|
| La -> None
|
|
| Ce -> None
|
|
| Pr -> None
|
|
| Nd -> None
|
|
| Pm -> None
|
|
| Sm -> None
|
|
| Eu -> None
|
|
| Gd -> None
|
|
| Tb -> None
|
|
| Dy -> None
|
|
| Ho -> None
|
|
| Er -> None
|
|
| Tm -> None
|
|
| Yb -> None
|
|
| Lu -> None
|
|
| Hf -> None
|
|
| Ta -> None
|
|
| W -> None
|
|
| Re -> None
|
|
| Os -> None
|
|
| Ir -> None
|
|
| Pt -> Some 1.75
|
|
| Au -> Some 1.66
|
|
| Hg -> Some 1.55
|
|
| Tl -> Some 1.96
|
|
| Pb -> Some 2.02
|
|
| Bi -> None
|
|
| Po -> None
|
|
| At -> None
|
|
| Rn -> None
|
|
| Fr -> None
|
|
| Ra -> None
|
|
| Ac -> None
|
|
| Th -> None
|
|
| Pa -> None
|
|
| U -> Some 1.86
|
|
| Np -> None
|
|
| Pu -> None
|
|
| Am -> None
|
|
| Cm -> None
|
|
| Bk -> None
|
|
| Cf -> None
|
|
| Es -> None
|
|
| Fm -> None
|
|
| Md -> None
|
|
| No -> None
|
|
| Lr -> None
|
|
| Rf -> None
|
|
| Db -> None
|
|
| Sg -> None
|
|
| Bh -> None
|
|
| Hs -> None
|
|
| Mt -> None
|
|
| Ds -> None
|
|
| Rg -> None
|
|
| Cn -> None
|
|
| Nh -> None
|
|
| Fl -> None
|
|
| Mc -> None
|
|
| Lv -> None
|
|
| Ts -> None
|
|
| Og -> None
|
|
in
|
|
match result x with
|
|
| Some y -> Some (Positive_float.of_float @@ Units.angstrom_to_bohr *. y )
|
|
| None -> None
|
|
|
|
|
|
let mass x =
|
|
let result = function
|
|
| X -> 0.
|
|
| H -> 1.0079
|
|
| He -> 4.002602
|
|
| Li -> 6.941
|
|
| Be -> 9.0121831
|
|
| B -> 10.81
|
|
| C -> 12.011
|
|
| N -> 14.0067
|
|
| O -> 15.9994
|
|
| F -> 18.998403163
|
|
| Ne -> 20.1797
|
|
| Na -> 22.98976928
|
|
| Mg -> 24.305
|
|
| Al -> 26.9815385
|
|
| Si -> 28.0855
|
|
| P -> 30.973761998
|
|
| S -> 32.06
|
|
| Cl -> 35.453
|
|
| Ar -> 39.948
|
|
| K -> 39.0983
|
|
| Ca -> 40.078
|
|
| Sc -> 44.955908
|
|
| Ti -> 47.867
|
|
| V -> 50.9415
|
|
| Cr -> 51.9961
|
|
| Mn -> 54.938044
|
|
| Fe -> 55.845
|
|
| Co -> 58.933194
|
|
| Ni -> 58.6934
|
|
| Cu -> 63.546
|
|
| Zn -> 65.38
|
|
| Ga -> 69.723
|
|
| Ge -> 72.630
|
|
| As -> 74.921595
|
|
| Se -> 78.971
|
|
| Br -> 79.904
|
|
| Kr -> 83.798
|
|
| Rb -> 85.4678
|
|
| Sr -> 87.62
|
|
| Y -> 88.90584
|
|
| Zr -> 91.224
|
|
| Nb -> 92.90637
|
|
| Mo -> 95.95
|
|
| Tc -> 98.
|
|
| Ru -> 101.07
|
|
| Rh -> 102.90550
|
|
| Pd -> 106.42
|
|
| Ag -> 107.8682
|
|
| Cd -> 112.414
|
|
| In -> 114.818
|
|
| Sn -> 118.710
|
|
| Sb -> 121.760
|
|
| Te -> 127.60
|
|
| I -> 126.90447
|
|
| Xe -> 131.293
|
|
| Cs -> 132.90545196
|
|
| Ba -> 137.327
|
|
| La -> 138.90547
|
|
| Ce -> 140.116
|
|
| Pr -> 140.90766
|
|
| Nd -> 144.242
|
|
| Pm -> 145.
|
|
| Sm -> 150.36
|
|
| Eu -> 151.964
|
|
| Gd -> 157.25
|
|
| Tb -> 158.92535
|
|
| Dy -> 162.500
|
|
| Ho -> 164.93033
|
|
| Er -> 167.259
|
|
| Tm -> 168.93422
|
|
| Yb -> 173.045
|
|
| Lu -> 174.9668
|
|
| Hf -> 178.49
|
|
| Ta -> 180.94788
|
|
| W -> 183.84
|
|
| Re -> 186.207
|
|
| Os -> 190.23
|
|
| Ir -> 192.217
|
|
| Pt -> 195.084
|
|
| Au -> 196.966569
|
|
| Hg -> 200.592
|
|
| Tl -> 204.38
|
|
| Pb -> 207.2
|
|
| Bi -> 208.98040
|
|
| Po -> 209.
|
|
| At -> 210.
|
|
| Rn -> 222.
|
|
| Fr -> 223.
|
|
| Ra -> 226.
|
|
| Ac -> 227.
|
|
| Th -> 232.0377
|
|
| Pa -> 231.03588
|
|
| U -> 238.02891
|
|
| Np -> 237.
|
|
| Pu -> 244.
|
|
| Am -> 243.
|
|
| Cm -> 247.
|
|
| Bk -> 247.
|
|
| Cf -> 251.
|
|
| Es -> 252.
|
|
| Fm -> 257.
|
|
| Md -> 258.
|
|
| No -> 259.
|
|
| Lr -> 262.
|
|
| Rf -> 267.
|
|
| Db -> 270.
|
|
| Sg -> 269.
|
|
| Bh -> 270.
|
|
| Hs -> 270.
|
|
| Mt -> 278.
|
|
| Ds -> 281.
|
|
| Rg -> 281.
|
|
| Cn -> 285.
|
|
| Nh -> 286.
|
|
| Fl -> 289.
|
|
| Mc -> 289.
|
|
| Lv -> 293.
|
|
| Ts -> 293.
|
|
| Og -> 294.
|
|
in
|
|
result x
|
|
|> Positive_float.of_float
|
|
|
|
|