mirror of https://gitlab.com/QEF/q-e.git
156 lines
5.9 KiB
Fortran
156 lines
5.9 KiB
Fortran
!
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! Copyright (C) 2004-2012 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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! ------------------------------------------------------------------
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function atomic_number(atm)
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! ------------------------------------------------------------------
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!
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implicit none
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character(len=*) :: atm
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integer :: atomic_number
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character(len=2) :: elements(109), atom
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data elements/' 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', &
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'Fe','Co','Ni','Cu','Zn', &
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'Ga','Ge','As','Se','Br','Kr', &
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'Rb','Sr',' Y','Zr','Nb','Mo','Tc', &
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'Ru','Rh','Pd','Ag','Cd', &
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'In','Sn','Sb','Te',' I','Xe', &
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'Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu','Gd', &
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'Tb','Dy','Ho','Er','Tm','Yb','Lu', &
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'Hf','Ta',' W','Re','Os', &
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'Ir','Pt','Au','Hg', &
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'Tl','Pb','Bi','Po','At','Rn', &
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'Fr','Ra','Ac','Th','Pa',' U','Np','Pu', &
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'Am','Cm','Bk','Cf','Es','Fm','Md','No', &
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'Lr','Rf','Db','Sg','Bh','Hs','Mt' /
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character(len=1), external :: capital, lowercase
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logical, external :: isnumeric
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integer :: n
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atom=' '
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if ( len(atm) == 1 ) then
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!
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! Case : atm='X'
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!
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atom(2:2)=capital(atm(1:1))
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else if ( ( len_trim(atm) == 1 ) .or. ( isnumeric(atm(2:2)) ) .or. &
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( atm(2:2) == '-' ) .or. ( atm(2:2) == '_' ) ) then
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!
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! Case : atm='X ', 'X_*', 'X-*', 'X[0-9]* '
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!
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atom(2:2)=capital(atm(1:1))
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else if (atm(1:1) == ' ') then
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!
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! Case : atm=' X*'
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!
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atom(2:2)=capital(atm(2:2))
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else
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!
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! Case : atm='XY*'
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!
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atom(1:1)=capital(atm(1:1))
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atom(2:2)=lowercase(atm(2:2))
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end if
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do n=1, 109
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if ( atom == elements(n) ) then
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atomic_number=n
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return
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end if
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end do
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atomic_number = 0
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print '(''Atom '',a2,'' not found'')', atom
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stop
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end function atomic_number
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! ------------------------------------------------------------------
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function atom_name(atomic_number)
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! ------------------------------------------------------------------
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!
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integer :: atomic_number
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character(len=2) :: atom_name
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character(len=2) :: elements(109)
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data elements/' 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', &
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'Fe','Co','Ni','Cu','Zn', &
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'Ga','Ge','As','Se','Br','Kr', &
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'Rb','Sr',' Y','Zr','Nb','Mo','Tc', &
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'Ru','Rh','Pd','Ag','Cd', &
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'In','Sn','Sb','Te',' I','Xe', &
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'Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu','Gd', &
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'Tb','Dy','Ho','Er','Tm','Yb','Lu', &
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'Hf','Ta',' W','Re','Os', &
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'Ir','Pt','Au','Hg', &
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'Tl','Pb','Bi','Po','At','Rn', &
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'Fr','Ra','Ac','Th','Pa',' U','Np','Pu', &
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'Am','Cm','Bk','Cf','Es','Fm','Md','No', &
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'Lr','Rf','Db','Sg','Bh','Hs','Mt' /
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if (atomic_number < 1 .or. atomic_number > 109) then
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call errore('atom_name','invalid atomic number',abs(atomic_number))
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else
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atom_name=elements(atomic_number)
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end if
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return
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end function atom_name
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! ------------------------------------------------------------------
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function atom_weight(atomic_number)
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! ------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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implicit none
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integer :: atomic_number
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real(DP) :: atom_weight
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real(DP) :: weights(109)
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data weights/ 1.00794_DP, 4.00260_DP, &
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6.941_DP,9.01218_DP,10.811_DP,12.0107_DP,14.00674_DP, &
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15.9994_DP,18.99840_DP,20.1797_DP, &
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22.98977_DP,24.3050_DP,26.98154_DP,28.0855_DP,30.97376_DP, &
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32.066_DP,35.4527_DP,39.948_DP, &
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39.0983_DP,40.078_DP,44.95591_DP,47.867_DP,50.9415_DP, &
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51.9961_DP,54.93805_DP, 55.845_DP, &
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58.93320_DP,58.6934_DP,63.546_DP,65.39_DP, &
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69.723_DP,72.61_DP,74.92160_DP,78.96_DP,79.904_DP,83.80_DP, &
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85.4678_DP,87.62_DP,88.90585_DP,91.224_DP,92.90638_DP, &
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95.94_DP,98._DP, &
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101.07_DP,102.90550_DP,106.42_DP,107.8682_DP,112.411_DP, &
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114.818_DP,118.710_DP,121.760_DP,127.60_DP,126.90447_DP, &
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131.29_DP, &
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132.90545_DP,137.327_DP,138.9055_DP,140.116_DP,140.90765_DP, &
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144.24_DP,145._DP,150.36_DP,151.964_DP,157.25_DP, &
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158.92534_DP,162.50_DP,164.93032_DP,167.26_DP, &
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168.93421_DP,173.04_DP,174.967_DP, &
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178.49_DP,180.9479_DP,183.84_DP,186.207_DP,190.23_DP, &
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192.217_DP,195.078_DP,196.96655_DP,200.59_DP, &
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204.3833_DP,207.2_DP,208.98038_DP,209._DP,210._DP,222._DP, &
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223._DP,226._DP,227._DP,232.0381_DP,231.03588_DP, &
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238.0289_DP,237._DP,244._DP, &
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243._DP,247._DP,247._DP,251._DP,252._DP,257._DP, &
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258._DP,259._DP,262._DP,261._DP,262._DP,266._DP,264._DP, &
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277._DP,268._DP /
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if (atomic_number < 1 .or. atomic_number > 109) then
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call errore('atom_weight','invalid atomic number',abs(atomic_number))
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else
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atom_weight=weights(atomic_number)
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end if
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return
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end function atom_weight
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!
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