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117 lines
4.3 KiB
Fortran
117 lines
4.3 KiB
Fortran
! Enter licence information here
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! Licence information ends here
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!
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! Note. The elemental data is taken from the NIST website (https://physics.nist.gov/PhysRefData/Handbook/periodictable_a.htm)
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! The data tabulated in this file is only for the most abundant isotope only.
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module periodic_table
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public :: element, atom_t
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private :: i1, sp
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integer, parameter :: sp = kind(1.0)
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integer, parameter :: i1 = kind(int1)
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type :: atom_t
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real(kind=sp) :: atomic_mass ! in amu
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character(len=20) :: name
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character(len=3) :: symbol
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integer(kind=i1) :: znuclear
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integer(kind=i1) :: core
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integer(kind=i1) :: nvalence
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integer(kind=i1) :: isotope = 1 ! currently supports only the most abundant
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! future plans
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! covalent_radii
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! ground state term symbol
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! total spin
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! magnetic moment
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end type atom_t
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contains
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type(atom_t) function element(sym) result(atom)
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character(len=*) :: sym
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select case(sym)
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case("hydrogen", "Hydrogen", "H", "1")
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atom = atom_t(name="hydrogen", symbol="H", atomic_mass=1.007825, znuclear=1, core=0, nvalence=1)
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case("helium", "Helium", "He", "2")
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atom = atom_t(name="helium", symbol="He", atomic_mass=4.00260, znuclear=2, core=0, nvalence=2)
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case("lithium", "Lithium", "Li", "3")
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atom = atom_t(name="lithium", symbol="Li", atomic_mass=7.016003, znuclear=3, core=2, nvalence=1)
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case("beryllium", "Beryllium", "Be", "4")
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atom = atom_t(name="beryllium", symbol="Be", atomic_mass=9.012182, znuclear=4, core=2, nvalence=2)
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case("boron", "Boron", "B", "5")
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atom = atom_t(name="boron", symbol="B", atomic_mass=11.009305, znuclear=5, core=2, nvalence=3)
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case("carbon", "Carbon", "C", "6")
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atom = atom_t(name="carbon", symbol="C", atomic_mass=12.000000, znuclear=6, core=2, nvalence=4)
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case("nitrogen", "Nitrogen", "N", "7")
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atom = atom_t(name="nitrogen", symbol="N", atomic_mass=14.003074, znuclear=7, core=2, nvalence=5)
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case("oxygen", "Oxygen", "O", "8")
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atom = atom_t(name="oxygen", symbol="O", atomic_mass=15.994915, znuclear=8, core=2, nvalence=6)
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case("fluorine", "Fluorine", "F", "9")
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atom = atom_t(name="fluorine", symbol="F", atomic_mass=18.9984032, znuclear=9, core=2, nvalence=7)
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case("neon", "Neon", "Ne", "10")
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atom = atom_t(name="neon", symbol="Ne", atomic_mass=19.992435, znuclear=10, core=2, nvalence=8)
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case("sodium", "Sodium", "Na", "11")
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atom = atom_t(name="sodium", symbol="Na", atomic_mass=22.989767, znuclear=11, core=10, nvalence=1)
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case("magnesium", "Magnesium", "Mg", "12")
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atom = atom_t(name="magnesium", symbol="Mg", atomic_mass=23.985042, znuclear=12, core=10, nvalence=2)
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case("aluminum", "Aluminum", "aluminium", "Aluminium", "Al", "13")
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atom = atom_t(name="aluminum", symbol="Al", atomic_mass=26.981540, znuclear=13, core=10, nvalence=3)
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case("silicon", "Silicon", "Si", "14")
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atom = atom_t(name="silicon", symbol="Si", atomic_mass=27.976927, znuclear=14, core=10, nvalence=4)
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case("phosphorus", "Phosphorus", "P", "15")
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atom = atom_t(name="phosphorus",symbol="P", atomic_mass=30.973762, znuclear=15, core=10, nvalence=5)
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case("sulfur", "Sulfur", "sulphur", "Sulphur", "S", "16")
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atom = atom_t(name="sulfur", symbol="S", atomic_mass=31.972070, znuclear=16, core=10, nvalence=6)
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case("chlorine", "Chlorine", "Cl", "17")
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atom = atom_t(name="chlorine", symbol="Cl", atomic_mass=34.968852, znuclear=17, core=10, nvalence=7)
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case("argon", "Argon", "Ar", "18")
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atom = atom_t(name="argon", symbol="Ar", atomic_mass=39.962384, znuclear=18, core=10, nvalence=8)
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case default
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error stop "Unknown element's atomic number or symbol"
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end select
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return
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end function
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end module |