mirror of https://gitlab.com/QEF/q-e.git
57 lines
2.5 KiB
Fortran
57 lines
2.5 KiB
Fortran
!
|
|
! Copyright (C) 2004-2012 Quantum ESPRESSO group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
! ------------------------------------------------------------------
|
|
function atom_weight(atomic_number)
|
|
! ------------------------------------------------------------------
|
|
!! Provides the standard atomic weights, given the atomic number.
|
|
!
|
|
USE kinds, ONLY : dp
|
|
implicit none
|
|
integer :: atomic_number
|
|
!! input: atomic number
|
|
real(DP) :: atom_weight
|
|
!! output: atomic weight
|
|
|
|
real(DP) :: weights(109)
|
|
data weights/ 1.00794_DP, 4.00260_DP, &
|
|
6.941_DP,9.01218_DP,10.811_DP,12.0107_DP,14.00674_DP, &
|
|
15.9994_DP,18.99840_DP,20.1797_DP, &
|
|
22.98977_DP,24.3050_DP,26.98154_DP,28.0855_DP,30.97376_DP, &
|
|
32.066_DP,35.4527_DP,39.948_DP, &
|
|
39.0983_DP,40.078_DP,44.95591_DP,47.867_DP,50.9415_DP, &
|
|
51.9961_DP,54.93805_DP, 55.845_DP, &
|
|
58.93320_DP,58.6934_DP,63.546_DP,65.39_DP, &
|
|
69.723_DP,72.61_DP,74.92160_DP,78.96_DP,79.904_DP,83.80_DP, &
|
|
85.4678_DP,87.62_DP,88.90585_DP,91.224_DP,92.90638_DP, &
|
|
95.94_DP,98._DP, &
|
|
101.07_DP,102.90550_DP,106.42_DP,107.8682_DP,112.411_DP, &
|
|
114.818_DP,118.710_DP,121.760_DP,127.60_DP,126.90447_DP, &
|
|
131.29_DP, &
|
|
132.90545_DP,137.327_DP,138.9055_DP,140.116_DP,140.90765_DP, &
|
|
144.24_DP,145._DP,150.36_DP,151.964_DP,157.25_DP, &
|
|
158.92534_DP,162.50_DP,164.93032_DP,167.26_DP, &
|
|
168.93421_DP,173.04_DP,174.967_DP, &
|
|
178.49_DP,180.9479_DP,183.84_DP,186.207_DP,190.23_DP, &
|
|
192.217_DP,195.078_DP,196.96655_DP,200.59_DP, &
|
|
204.3833_DP,207.2_DP,208.98038_DP,209._DP,210._DP,222._DP, &
|
|
223._DP,226._DP,227._DP,232.0381_DP,231.03588_DP, &
|
|
238.0289_DP,237._DP,244._DP, &
|
|
243._DP,247._DP,247._DP,251._DP,252._DP,257._DP, &
|
|
258._DP,259._DP,262._DP,261._DP,262._DP,266._DP,264._DP, &
|
|
277._DP,268._DP /
|
|
|
|
if (atomic_number < 1 .or. atomic_number > 109) then
|
|
call errore('atom_weight','invalid atomic number',abs(atomic_number))
|
|
else
|
|
atom_weight=weights(atomic_number)
|
|
end if
|
|
return
|
|
|
|
end function atom_weight
|
|
!
|