atom Module

Atomic data extracted from OCTOPUS, http://www.tddft.org/programs/octopus/ written by Son, Sang-Kil in Nov. 2004 - Dec. 2004

  • ATOMIC_NAME(1...109)
  • ATOMIC_MASS(1...54)

Uses


Variables

Type Visibility Attributes Name Initial
character(len=2), public, parameter :: atomic_name(109) = (/'H ', 'He', 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P ', 'S ', 'Cl', 'Ar', 'K ', 'Ca', 'Sc', 'Ti', 'V ', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y ', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I ', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W ', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U ', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt'/)
real(kind=long), public, parameter :: atomic_mass(54) = (/1.00790d+00, 4.00260d+00, 6.94000d+00, 9.01218d+00, 10.81000d+00, 12.01100d+00, 14.00670d+00, 15.99940d+00, 18.99840d+00, 20.17900d+00, 22.98977d+00, 24.30500d+00, 26.98154d+00, 28.08550d+00, 30.97376d+00, 32.06000d+00, 35.45300d+00, 39.94800d+00, 39.09830d+00, 40.08000d+00, 44.95590d+00, 47.90000d+00, 50.94150d+00, 51.99600d+00, 54.93800d+00, 55.84700d+00, 58.93320d+00, 58.71000d+00, 63.54600d+00, 65.38000d+00, 69.73500d+00, 72.59000d+00, 74.92160d+00, 78.96000d+00, 79.90400d+00, 83.80000d+00, 85.46780d+00, 87.62000d+00, 88.90590d+00, 91.22000d+00, 92.90640d+00, 95.94000d+00, 98.90620d+00, 101.0700d+00, 102.9055d+00, 106.4000d+00, 107.8680d+00, 112.4100d+00, 114.8200d+00, 118.6900d+00, 121.7500d+00, 127.6000d+00, 126.9045d+00, 131.3000d+00/)

Functions

public function get_atomic_number(s) result(n)

returns atomic number of a given element

Arguments

Type IntentOptional Attributes Name
character(len=2), intent(in) :: s

Return Value integer


Subroutines

public subroutine get_atomic_species(s, charge, mass)

returns charge and mass of a given element

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: s
integer, intent(out) :: charge
real(kind=long), intent(out) :: mass