diff --git a/src/keywords.F90 b/src/keywords.F90 index 48b7927..46d3288 100644 --- a/src/keywords.F90 +++ b/src/keywords.F90 @@ -23,6 +23,7 @@ MODULE keywords use iso_fortran_env + use periodic_table, only: atom_t, element implicit none diff --git a/src/periodic_table_m.f90 b/src/periodic_table_m.f90 index a322ed7..bbfb299 100644 --- a/src/periodic_table_m.f90 +++ b/src/periodic_table_m.f90 @@ -1,12 +1,30 @@ -module periodic_table +! Enter licence information here + +! Licence information ends here +! +! Note. The elemental data is taken from the NIST website (https://physics.nist.gov/PhysRefData/Handbook/periodictable_a.htm) +! The data tabulated in this file is only for the most abundant isotope only. + +module periodic_table public :: element, atom_t + private :: i1, sp + + integer, parameter :: sp = kind(1.0) + integer, parameter :: i1 = kind(int1) type :: atom_t - character(len=20) :: name - character(len=3) :: symbol - integer :: znuclear - real :: atomic_mass + real(kind=sp) :: atomic_mass ! in amu + character(len=20) :: name + character(len=3) :: symbol + integer(kind=i1) :: znuclear + integer(kind=i1) :: isotope = 1 ! currently supports only the most abundant +! future plans +! covalent_radii +! ground state term symbol +! total spin +! magnetic moment + end type atom_t contains @@ -17,9 +35,79 @@ module periodic_table select case(sym) case("hydrogen", "Hydrogen", "H", "1") - atom = atom_t(name="hydrogen", symbol="H", atomic_mass=1.00794, znuclear=1) + + atom = atom_t(name="hydrogen", symbol="H", atomic_mass=1.007825, znuclear=1) + + case("helium", "Helium", "He", "2") + + atom = atom_t(name="helium", symbol="He", atomic_mass=4.00260, znuclear=2) + + case("lithium", "Lithium", "Li", "3") + + atom = atom_t(name="lithium", symbol="Li", atomic_mass=7.016003, znuclear=3) + + case("beryllium", "Beryllium", "Be", "4") + + atom = atom_t(name="beryllium", symbol="Be", atomic_mass=9.012182, znuclear=4) + + case("boron", "Boron", "B", "5") + + atom = atom_t(name="boron", symbol="B", atomic_mass=11.009305, znuclear=5) + + case("carbon", "Carbon", "C", "6") + + atom = atom_t(name="carbon", symbol="C", atomic_mass=12.000000, znuclear=6) + + case("nitrogen", "Nitrogen", "N", "7") + + atom = atom_t(name="nitrogen", symbol="N", atomic_mass=14.003074, znuclear=7) + + case("oxygen", "Oxygen", "O", "8") + + atom = atom_t(name="oxygen", symbol="O", atomic_mass=15.994915, znuclear=8) + + case("fluorine", "Fluorine", "F", "9") + + atom = atom_t(name="fluorine", symbol="F", atomic_mass=18.9984032, znuclear=9) + + case("neon", "Neon", "Ne", "10") + + atom = atom_t(name="neon", symbol="Ne", atomic_mass=19.992435, znuclear=10) + + case("sodium", "Sodium", "Na", "11") + + atom = atom_t(name="sodium", symbol="Na", atomic_mass=22.989767, znuclear=11) + + case("magnesium", "Magnesium", "Mg", "12") + + atom = atom_t(name="magnesium", symbol="Mg", atomic_mass=23.985042, znuclear=12) + + case("aluminum", "Aluminum", "aluminium", "Aluminium", "Al", "13") + + atom = atom_t(name="aluminum", symbol="Al", atomic_mass=26.981540, znuclear=13) + + case("silicon", "Silicon", "Si", "14") + + atom = atom_t(name="silicon", symbol="Si", atomic_mass=27.976927, znuclear=14) + + case("phosphorus", "Phosphorus", "P", "15") + + atom = atom_t(name="phosphorus",symbol="P", atomic_mass=30.973762, znuclear=15) + + case("sulfur", "Sulfur", "sulphur", "Sulphur", "S", "16") + + atom = atom_t(name="sulfur", symbol="S", atomic_mass=31.972070, znuclear=16) + + case("chlorine", "Chlorine", "Cl", "17") + + atom = atom_t(name="chlorine", symbol="Cl", atomic_mass=34.968852, znuclear=17) + + case("argon", "Argon", "Ar", "18") + + atom = atom_t(name="argon", symbol="Ar", atomic_mass=39.962384, znuclear=18) + case default - error stop "Unknown element or symbol" + error stop "Unknown element's atomic number or symbol" end select return end function diff --git a/src/trial.f90 b/src/trial.f90 index 8138af9..6e68a18 100644 --- a/src/trial.f90 +++ b/src/trial.f90 @@ -9,7 +9,7 @@ program trial_reading type(atom_t) :: atom1 - atom1 = element("Hydrogen") + atom1 = element("sulfur") print*, "atom info name ", atom1%name print*, "atom info symbol ", atom1%symbol