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CACmb/src/atoms.f90

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MODULE atoms
!
!**********************************************************************************
!* ATOMS *
!**********************************************************************************
!* This module contains subroutines concerning atoms. *
!**********************************************************************************
!* (C) Feb. 2014 - Pierre Hirel *
!* Université de Lille, Sciences et Technologies *
!* UMR CNRS 8207, UMET - C6, F-59655 Villeneuve D'Ascq, France *
!* pierre.hirel@univ-lille.fr *
!* Last modification: P. Hirel - 13 March 2018 *
!**********************************************************************************
!* This program is free software: you can redistribute it and/or modify *
!* it under the terms of the GNU General Public License as published by *
!* the Free Software Foundation, either version 3 of the License, or *
!* (at your option) any later version. *
!* *
!* This program is distributed in the hope that it will be useful, *
!* but WITHOUT ANY WARRANTY; without even the implied warranty of *
!* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
!* GNU General Public License for more details. *
!* *
!* You should have received a copy of the GNU General Public License *
!* along with this program. If not, see <http://www.gnu.org/licenses/>. *
!**********************************************************************************
!* List of subroutines in this module: *
!* ATOMNUMBER gives the atomic number of an atom provided its symbol *
!* ATOMMASS gives the mass of an atom provided its symbol *
!* ATOMSPECIES gives an atom symbol provided its atomic number *
!* ATOMMASSSPECIES gives an atom symbol provided its mass *
!**********************************************************************************
!
!
!
use parameters
use functions
INTEGER,PARAMETER,PUBLIC :: ATOMMAXZ = 118 !maximum value of atomic number
!
!
CONTAINS
!
!********************************************************
! ATOMNUMBER
! This subroutine sets the atomic number of an atom
! depending on its species.
!********************************************************
!
SUBROUTINE ATOMNUMBER(species,snumber)
!
IMPLICIT NONE
CHARACTER(LEN=2):: species, species2
REAL(dp),INTENT(OUT):: snumber
!
!
!Make sure that the first letter is uppercase, the second one lowercase
species2(1:1) = StrUpCase(species(1:1))
species2(2:2) = StrDnCase(species(2:2))
!
SELECT CASE(species2)
! n=1
CASE('H','D')
snumber=1.d0
CASE('He')
snumber=2.d0
!
! n=2
CASE('Li')
snumber=3.d0
CASE('Be')
snumber=4.d0
CASE('B')
snumber=5.d0
CASE('C')
snumber=6.d0
CASE('N')
snumber=7.d0
CASE('O')
snumber=8.d0
CASE('F')
snumber=9.d0
CASE('Ne')
snumber=10.d0
!
! n=3
CASE('Na')
snumber=11.d0
CASE('Mg')
snumber=12.d0
CASE('Al')
snumber=13.d0
CASE('Si')
snumber=14.d0
CASE('P')
snumber=15.d0
CASE('S')
snumber=16.d0
CASE('Cl')
snumber=17.d0
CASE('Ar')
snumber=18.d0
!
! n=4
CASE('K')
snumber=19.d0
CASE('Ca')
snumber=20.d0
CASE('Sc')
snumber=21.d0
CASE('Ti')
snumber=22.d0
CASE('V')
snumber=23.d0
CASE('Cr')
snumber=24.d0
CASE('Mn')
snumber=25.d0
CASE('Fe')
snumber=26.d0
CASE('Co')
snumber=27.d0
CASE('Ni')
snumber=28.d0
CASE('Cu')
snumber=29.d0
CASE('Zn')
snumber=30.d0
CASE('Ga')
snumber=31.d0
CASE('Ge')
snumber=32.d0
CASE('As')
snumber=33.d0
CASE('Se')
snumber=34.d0
CASE('Br')
snumber=35.d0
CASE('Kr')
snumber=36.d0
!
! n=5
CASE('Rb')
snumber=37.d0
CASE('Sr')
snumber=38.d0
CASE('Y')
snumber=39.d0
CASE('Zr')
snumber=40.d0
CASE('Nb')
snumber=41.d0
CASE('Mo')
snumber=42.d0
CASE('Tc')
snumber=43.d0
CASE('Ru')
snumber=44.d0
CASE('Rh')
snumber=45.d0
CASE('Pd')
snumber=46.d0
CASE('Ag')
snumber=47.d0
CASE('Cd')
snumber=48.d0
CASE('In')
snumber=49.d0
CASE('Sn')
snumber=50.d0
CASE('Sb')
snumber=51.d0
CASE('Te')
snumber=52.d0
CASE('I')
snumber=53.d0
CASE('Xe')
snumber=54.d0
!
! n=6
CASE('Cs')
snumber=55.d0
CASE('Ba')
snumber=56.d0
! Lanthanides
CASE('La')
snumber=57.d0
CASE('Ce')
snumber=58.d0
CASE('Pr')
snumber=59.d0
CASE('Nd')
snumber=60.d0
CASE('Pm')
snumber=61.d0
CASE('Sm')
snumber=62.d0
CASE('Eu')
snumber=63.d0
CASE('Gd')
snumber=64.d0
CASE('Tb')
snumber=65.d0
CASE('Dy')
snumber=66.d0
CASE('Ho')
snumber=67.d0
CASE('Er')
snumber=68.d0
CASE('Tm')
snumber=69.d0
CASE('Yb')
snumber=70.d0
CASE('Lu')
snumber=71.d0
! End of Lanthanides
CASE('Hf')
snumber=72.d0
CASE('Ta')
snumber=73.d0
CASE('W')
snumber=74.d0
CASE('Re')
snumber=75.d0
CASE('Os')
snumber=76.d0
CASE('Ir')
snumber=77.d0
CASE('Pt')
snumber=78.d0
CASE('Au')
snumber=79.d0
CASE('Hg')
snumber=80.d0
CASE('Tl')
snumber=81.d0
CASE('Pb')
snumber=82.d0
CASE('Bi')
snumber=83.d0
CASE('Po')
snumber=84.d0
CASE('At')
snumber=85.d0
CASE('Rn')
snumber=86.d0
!
! n=7
CASE('Fr')
snumber=87.d0
CASE('Ra')
snumber=88.d0
! Actinides
CASE('Ac')
snumber=89.d0
CASE('Th')
snumber=90.d0
CASE('Pa')
snumber=91.d0
CASE('U')
snumber=92.d0
CASE('Np')
snumber=93.d0
CASE('Pu')
snumber=94.d0
CASE('Am')
snumber=95.d0
CASE('Cm')
snumber=96.d0
CASE('Bk')
snumber=97.d0
CASE('Cf')
snumber=98.d0
CASE('Es')
snumber=99.d0
CASE('Fm')
snumber=100.d0
CASE('Md')
snumber=101.d0
CASE('No')
snumber=102.d0
CASE('Lr')
snumber=103.d0
! End of actinides
CASE('Rf')
snumber=104.d0
CASE('Db')
snumber=105.d0
CASE('Sg')
snumber=106.d0
CASE('Bh')
snumber=107.d0
CASE('Hs')
snumber=108.d0
CASE('Mt')
snumber=109.d0
CASE('Ds')
snumber=110.d0
CASE('Rg')
snumber=111.d0
CASE('Cn')
snumber=112.d0
CASE('Nh')
snumber=113.d0
CASE('Fl')
snumber=114.d0
CASE('Mc')
snumber=115.d0
CASE('Lv')
snumber=116.d0
CASE('Ts')
snumber=117.d0
CASE('Og')
snumber=118.d0
!
CASE DEFAULT
!If the species is not recognized
snumber=0.d0
END SELECT
!
END SUBROUTINE ATOMNUMBER
!
!
!
!********************************************************
! ATOMMASS
! This subroutine sets the mass of an atom
! depending on its species. The masses are from the
! National Institute of Standards and Technology (NIST):
! http://www.nist.gov/pml/data/periodic.cfm
!********************************************************
!
SUBROUTINE ATOMMASS(species,smass)
!
IMPLICIT NONE
CHARACTER(LEN=2),INTENT(IN):: species
CHARACTER(LEN=2):: species2
REAL(dp):: smass
!
!
!Make sure that the first letter is uppercase, the second one lowercase
species2(1:1) = StrUpCase(species(1:1))
species2(2:2) = StrDnCase(species(2:2))
!
!
SELECT CASE(species2)
! n=1
CASE('H')
smass=1.008d0
CASE('D')
smass=2.014101777d0
CASE('He')
smass=4.002602d0
!
! n=2
CASE('Li')
smass=6.94d0
CASE('Be')
smass=9.012182d0
CASE('B')
smass=10.81d0
CASE('C')
smass=12.011d0
CASE('N')
smass=14.007d0
CASE('O')
smass=15.999d0
CASE('F')
smass=18.9984032d0
CASE('Ne')
smass=20.1797d0
!
! n=3
CASE('Na')
smass=22.98976928d0
CASE('Mg')
smass=24.305d0
CASE('Al')
smass=26.9815386d0
CASE('Si')
smass=28.085d0
CASE('P')
smass=30.973762d0
CASE('S')
smass=32.06d0
CASE('Cl')
smass=35.45d0
CASE('Ar')
smass=39.948d0
!
! n=4
CASE('K')
smass=39.0983d0
CASE('Ca')
smass=40.078d0
CASE('Sc')
smass=44.955912d0
CASE('Ti')
smass=47.867d0
CASE('V')
smass=50.9415d0
CASE('Cr')
smass=51.9961d0
CASE('Mn')
smass=54.938045d0
CASE('Fe')
smass=55.845d0
CASE('Co')
smass=58.933195d0
CASE('Ni')
smass=58.6934d0
CASE('Cu')
smass=63.546d0
CASE('Zn')
smass=65.38d0
CASE('Ga')
smass=69.723d0
CASE('Ge')
smass=72.63d0
CASE('As')
smass=74.9216d0
CASE('Se')
smass=78.96d0
CASE('Br')
smass=79.904d0
CASE('Kr')
smass=83.798d0
!
! n=5
CASE('Rb')
smass=85.4678d0
CASE('Sr')
smass=87.62d0
CASE('Y')
smass=88.90585d0
CASE('Zr')
smass=91.224d0
CASE('Nb')
smass=92.90638d0
CASE('Mo')
smass=95.96d0
CASE('Tc')
smass=98.906d0
CASE('Ru')
smass=101.07d0
CASE('Rh')
smass=102.90550d0
CASE('Pd')
smass=106.42d0
CASE('Ag')
smass=107.8682d0
CASE('Cd')
smass=112.411d0
CASE('In')
smass=114.818d0
CASE('Sn')
smass=118.71d0
CASE('Sb')
smass=121.76d0
CASE('Te')
smass=127.60d0
CASE('I')
smass=126.90447d0
CASE('Xe')
smass=131.293d0
!
! n=6
CASE('Cs')
smass=132.9054519d0
CASE('Ba')
smass=137.327d0
! Lanthanides
CASE('La')
smass=138.90547d0
CASE('Ce')
smass=140.116d0
CASE('Pr')
smass=140.90765d0
CASE('Nd')
smass=144.242d0
CASE('Pm')
smass=144.91d0
CASE('Sm')
smass=150.36d0
CASE('Eu')
smass=151.964d0
CASE('Gd')
smass=157.25d0
CASE('Tb')
smass=158.92535d0
CASE('Dy')
smass=162.50d0
CASE('Ho')
smass=164.93032d0
CASE('Er')
smass=167.259d0
CASE('Tm')
smass=168.93421d0
CASE('Yb')
smass=173.054d0
CASE('Lu')
smass=174.9668d0
! End of Lanthanides
CASE('Hf')
smass=178.49d0
CASE('Ta')
smass=180.94788d0
CASE('W')
smass=183.84d0
CASE('Re')
smass=186.207d0
CASE('Os')
smass=190.23d0
CASE('Ir')
smass=192.217d0
CASE('Pt')
smass=195.084d0
CASE('Au')
smass=196.966569d0
CASE('Hg')
smass=200.59d0
CASE('Tl')
smass=204.38d0
CASE('Pb')
smass=207.2d0
CASE('Bi')
smass=208.9804d0
CASE('Po')
smass=209.98d0
CASE('At')
smass=209.99d0
CASE('Rn')
smass=222.02d0
!
! n=7
CASE('Fr')
smass=233.d0
CASE('Ra')
smass=226.d0
! Actinides
CASE('Ac')
smass=227.d0
CASE('Th')
smass=232.03806d0
CASE('Pa')
smass=231.03588d0
CASE('U')
smass=238.02891d0
CASE('Np')
smass=237.d0
CASE('Pu')
smass=244.d0
CASE('Am')
smass=243.d0
CASE('Cm')
smass=247.d0
CASE('Bk')
smass=247.d0
CASE('Cf')
smass=251.d0
CASE('Es')
smass=252.d0
CASE('Fm')
smass=257.d0
CASE('Md')
smass=258.d0
CASE('No')
smass=259.d0
CASE('Lr')
smass=262.d0
! End of actinides
CASE('Rf')
smass=265.d0
CASE('Db')
smass=268.d0
CASE('Sg')
smass=271.d0
CASE('Bh')
smass=270.d0
CASE('Hs')
smass=277.d0
CASE('Mt')
smass=276.d0
CASE('Ds')
smass=281.d0
CASE('Rg')
smass=280.d0
CASE('Cn')
smass=285.17d0
CASE('Uu')
smass=284.d0
CASE('Fl')
smass=289.d0
CASE('Mc')
smass=288.d0
CASE('Lv')
smass=293.d0
CASE('Ts')
smass=294.d0
CASE('Og')
smass=294.d0
!
CASE DEFAULT
!If the species is not recognized
smass=0.d0
END SELECT
!
END SUBROUTINE ATOMMASS
!
!
!
!********************************************************
! ATOMSPECIES
! This subroutine sets the species of an atom
! depending on its atomic number
!********************************************************
!
SUBROUTINE ATOMSPECIES(snumber,species)
!
IMPLICIT NONE
REAL(dp),INTENT(IN):: snumber
CHARACTER(LEN=2):: species
INTEGER:: smint
!
smint = INT(snumber)
!
SELECT CASE(smint)
! n=1
CASE(1)
species='H'
CASE(2)
species='He'
!
! n=2
CASE(3)
species='Li'
CASE(4)
species='Be'
CASE(5)
species='B'
CASE(6)
species='C'
CASE(7)
species='N'
CASE(8)
species='O'
CASE(9)
species='F'
CASE(10)
species='Ne'
!
! n=3
CASE(11)
species='Na'
CASE(12)
species='Mg'
CASE(13)
species='Al'
CASE(14)
species='Si'
CASE(15)
species='P'
CASE(16)
species='S'
CASE(17)
species='Cl'
CASE(18)
species='Ar'
!
! n=4
CASE(19)
species='K'
CASE(20)
species='Ca'
CASE(21)
species='Sc'
CASE(22)
species='Ti'
CASE(23)
species='V'
CASE(24)
species='Cr'
CASE(25)
species='Mn'
CASE(26)
species='Fe'
CASE(27)
species='Co'
CASE(28)
species='Ni'
CASE(29)
species='Cu'
CASE(30)
species='Zn'
CASE(31)
species='Ga'
CASE(32)
species='Ge'
CASE(33)
species='As'
CASE(34)
species='Se'
CASE(35)
species='Br'
CASE(36)
species='Kr'
!
! n=5
CASE(37)
species='Rb'
CASE(38)
species='Sr'
CASE(39)
species='Y'
CASE(40)
species='Zr'
CASE(41)
species='Nb'
CASE(42)
species='Mo'
CASE(43)
species='Tc'
CASE(44)
species='Ru'
CASE(45)
species='Rh'
CASE(46)
species='Pd'
CASE(47)
species='Ag'
CASE(48)
species='Cd'
CASE(49)
species='In'
CASE(50)
species='Sn'
CASE(51)
species='Sb'
CASE(52)
species='Te'
CASE(53)
species='I'
CASE(54)
species='Xe'
!
! n=6
CASE(55)
species='Cs'
CASE(56)
species='Ba'
! Lanthanides
CASE(57)
species='La'
CASE(58)
species='Ce'
CASE(59)
species='Pr'
CASE(60)
species='Nd'
CASE(61)
species='Pm'
CASE(62)
species='Sm'
CASE(63)
species='Eu'
CASE(64)
species='Gd'
CASE(65)
species='Tb'
CASE(66)
species='Dy'
CASE(67)
species='Ho'
CASE(68)
species='Er'
CASE(69)
species='Tm'
CASE(70)
species='Yb'
CASE(71)
species='Lu'
! End of lanthanides
CASE(72)
species='Hf'
CASE(73)
species='Ta'
CASE(74)
species='W'
CASE(75)
species='Re'
CASE(76)
species='Os'
CASE(77)
species='Ir'
CASE(78)
species='Pt'
CASE(79)
species='Au'
CASE(80)
species='Hg'
CASE(81)
species='Tl'
CASE(82)
species='Pb'
CASE(83)
species='Bi'
CASE(84)
species='Po'
CASE(85)
species='At'
CASE(86)
species='Rn'
!
! n=7
CASE(87)
species='Fr'
CASE(88)
species='Ra'
! Actinides
CASE(89)
species='Ac'
CASE(90)
species='Th'
CASE(91)
species='Pa'
CASE(92)
species='U'
CASE(93)
species='Np'
CASE(94)
species='Pu'
CASE(95)
species='Am'
CASE(96)
species='Cm'
CASE(97)
species='Bk'
CASE(98)
species='Cf'
CASE(99)
species='Es'
CASE(100)
species='Fm'
CASE(101)
species='Md'
CASE(102)
species='No'
CASE(103)
species='Lr'
! End of actinides
CASE(104)
species='Rf'
CASE(105)
species='Db'
CASE(106)
species='Sg'
CASE(107)
species='Bh'
CASE(108)
species='Hs'
CASE(109)
species='Mt'
CASE(110)
species='Ds'
CASE(111)
species='Rg'
CASE(112)
species='Cn'
CASE(113)
species='Nh'
CASE(114)
species='Fl'
CASE(115)
species='Mc'
CASE(116)
species='Lv'
CASE(117)
species='Ts'
CASE(118)
species='Og'
!
CASE DEFAULT
species='XX'
END SELECT
!
END SUBROUTINE ATOMSPECIES
!
!
!
!********************************************************
! ATOMMASSSPECIES
! This subroutine sets the species of an atom,
! depending on its mass. The provided mass is rounded
! to the nearest integer to avoid numerical imprecision.
!********************************************************
!
SUBROUTINE ATOMMASSSPECIES(smass,species)
!
IMPLICIT NONE
CHARACTER(LEN=2),INTENT(OUT):: species
INTEGER:: mass
REAL(dp),INTENT(IN):: smass
!
!
!Round mass to nearest integer
mass = NINT(smass)
!
!
SELECT CASE(mass)
! n=1
CASE(1)
species = 'H'
CASE(2)
species = 'D'
CASE(4)
species = 'He'
!
! n=2
CASE(6,7)
species = 'Li'
CASE(9)
species = 'Be'
CASE(10,11)
species = 'B'
CASE(12)
species = 'C'
CASE(14)
species = 'N'
CASE(16)
species = 'O'
CASE(19)
species = 'F'
CASE(20)
species = 'Ne'
!
! n=3
CASE(22,23)
species = 'Na'
CASE(24,25)
species = 'Mg'
CASE(26,27)
species = 'Al'
CASE(28)
species = 'Si'
CASE(30,31)
species = 'P'
CASE(32)
species = 'S'
CASE(35,36)
species = 'Cl'
!
! n=4
CASE(39)
species = 'K'
CASE(40)
species = 'Ca' !could also be Ar
CASE(44,45)
species = 'Sc'
CASE(47,48)
species = 'Ti'
CASE(50,51)
species = 'V'
CASE(52)
species = 'Cr'
CASE(54,55)
species = 'Mn'
CASE(56)
species = 'Fe'
CASE(58)
species = 'Ni'
CASE(59)
species = 'Co'
CASE(63,64)
species = 'Cu'
CASE(65,66)
species = 'Zn'
CASE(69,70)
species = 'Ga'
CASE(72,73)
species = 'Ge'
CASE(74,75)
species = 'As'
CASE(78,79)
species = 'Se'
CASE(80)
species = 'Br'
CASE(83,84)
species = 'Kr'
!
! n=5
CASE(85,86)
species = 'Rb'
CASE(87,88)
species = 'Sr'
CASE(89)
species = 'Y'
CASE(91)
species = 'Zr'
CASE(93)
species = 'Nb'
CASE(95,96)
species = 'Mo'
CASE(98,99)
species = 'Tc'
CASE(101)
species = 'Ru'
CASE(102,103)
species = 'Rh'
CASE(106,107)
species = 'Pd'
CASE(108)
species = 'Ag'
CASE(112,113)
species = 'Cd'
CASE(114,115)
species = 'In'
CASE(118,119)
species = 'Sn'
CASE(121,122)
species = 'Sb'
CASE(128)
species = 'Te'
CASE(126,127)
species = 'I'
CASE(131)
species = 'Xe'
!
! n=6
CASE(133)
species = 'Cs'
CASE(137)
species = 'Ba'
! Lanthanides
CASE(138,139)
species = 'La'
CASE(140)
species = 'Ce'
CASE(141)
species = 'Pr'
CASE(144)
species = 'Nd'
CASE(145)
species = 'Pm'
CASE(150)
species = 'Sm'
CASE(151,152)
species = 'Eu'
CASE(157)
species = 'Gd'
CASE(158,159)
species = 'Tb'
CASE(162,163)
species = 'Dy'
CASE(164,165)
species = 'Ho'
CASE(167)
species = 'Er'
CASE(168,169)
species = 'Tm'
CASE(173)
species = 'Yb'
CASE(175)
species = 'Lu'
! End of Lanthanides
CASE(178,179)
species = 'Hf'
CASE(180,181)
species = 'Ta'
CASE(183,184)
species = 'W'
CASE(186)
species = 'Re'
CASE(190)
species = 'Os'
CASE(192)
species = 'Ir'
CASE(195)
species = 'Pt'
CASE(196,197)
species = 'Au'
CASE(200,201)
species = 'Hg'
CASE(204)
species = 'Tl'
CASE(207)
species = 'Pb'
CASE(208,209)
species = 'Bi'
CASE(210)
species = 'Po'
CASE(222)
species = 'Rn'
!
! n=7
CASE(233)
species = 'Fr'
CASE(226)
species = 'Ra'
! Actinides
CASE(227)
species = 'Ac'
CASE(232)
species = 'Th'
CASE(231)
species = 'Pa'
CASE(238)
species = 'U'
CASE(237)
species = 'Np'
CASE(244)
species = 'Pu'
CASE(243)
species = 'Am'
CASE(247)
species = 'Cm'
CASE(251)
species = 'Cf'
CASE(252)
species = 'Es'
CASE(257)
species = 'Fm'
CASE(258)
species = 'Md'
CASE(259)
species = 'No'
CASE(262)
species = 'Lr'
! End of actinides
CASE(265)
species = 'Rf'
CASE(268)
species = 'Db'
CASE(271)
species = 'Sg'
CASE(270)
species = 'Bh'
CASE(277)
species = 'Hs'
CASE(276)
species = 'Mt'
CASE(281)
species = 'Ds'
CASE(280)
species = 'Rg'
CASE(285)
species = 'Cn'
CASE(284)
species = 'Uu'
CASE(289)
species = 'Fl'
CASE(288)
species = 'Mc'
CASE(293)
species = 'Lv'
CASE(294)
species = 'Ts'
!
CASE DEFAULT
!If the species is not recognized
species = "Xx"
END SELECT
!
END SUBROUTINE ATOMMASSSPECIES
!
!
!
END MODULE atoms
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