1! 2! Copyright (C) 2012 Quantum ESPRESSO group 3! This file is distributed under the terms of the 4! GNU General Public License. See the file `License' 5! in the root directory of the present distribution, 6! or http://www.gnu.org/copyleft/gpl.txt . 7! 8SUBROUTINE default_conf(zed,config) 9! 10! This subroutine provides a default electronic configuration for each atom. 11! 12USE kinds, ONLY : DP 13IMPLICIT NONE 14CHARACTER(LEN=80), INTENT(OUT) :: config 15REAL(DP), INTENT(IN) :: zed 16INTEGER :: ized 17 18ized=NINT(zed) 19IF (ABS(zed-ized)>1.d-8) CALL errore('default_conf',& 20 'integer zed is required',1) 21 22IF (ized==1) config='1s1.0' 23IF (ized==2) config='1s2.0' 24IF (ized==3) config='[He] 2s1.0' 25IF (ized==4) config='[He] 2s2.0' 26IF (ized==5) config='[He] 2s2.0 2p1.0' 27IF (ized==6) config='[He] 2s2.0 2p2.0' 28IF (ized==7) config='[He] 2s2.0 2p3.0' 29IF (ized==8) config='[He] 2s2.0 2p4.0' 30IF (ized==9) config='[He] 2s2.0 2p5.0' 31IF (ized==10) config='[He] 2s2.0 2p6.0' 32IF (ized==11) config='[Ne] 3s1.0' 33IF (ized==12) config='[Ne] 3s2.0' 34IF (ized==13) config='[Ne] 3s2.0 3p1.0' 35IF (ized==14) config='[Ne] 3s2.0 3p2.0' 36IF (ized==15) config='[Ne] 3s2.0 3p3.0' 37IF (ized==16) config='[Ne] 3s2.0 3p4.0' 38IF (ized==17) config='[Ne] 3s2.0 3p5.0' 39IF (ized==18) config='[Ne] 3s2.0 3p6.0' 40IF (ized==19) config='[Ar] 4s1.0' 41IF (ized==20) config='[Ar] 4s2.0' 42IF (ized==21) config='[Ar] 4s2.0 3d1.0' 43IF (ized==22) config='[Ar] 4s2.0 3d2.0' 44IF (ized==23) config='[Ar] 4s2.0 3d3.0' 45IF (ized==24) config='[Ar] 4s1.0 3d5.0' 46IF (ized==25) config='[Ar] 4s2.0 3d5.0' 47IF (ized==26) config='[Ar] 4s2.0 3d6.0' 48IF (ized==27) config='[Ar] 4s2.0 3d7.0' 49IF (ized==28) config='[Ar] 4s2.0 3d8.0' 50IF (ized==29) config='[Ar] 4s1.0 3d10.0' 51IF (ized==30) config='[Ar] 4s2.0 3d10.0' 52IF (ized==31) config='[Ar] 4s2.0 3d10.0 4p1.0' 53IF (ized==32) config='[Ar] 4s2.0 3d10.0 4p2.0' 54IF (ized==33) config='[Ar] 4s2.0 3d10.0 4p3.0' 55IF (ized==34) config='[Ar] 4s2.0 3d10.0 4p4.0' 56IF (ized==35) config='[Ar] 4s2.0 3d10.0 4p5.0' 57IF (ized==36) config='[Ar] 4s2.0 3d10.0 4p6.0' 58IF (ized==37) config='[Kr] 5s1.0' 59IF (ized==38) config='[Kr] 5s2.0' 60IF (ized==39) config='[Kr] 5s2.0 4d1.0' 61IF (ized==40) config='[Kr] 5s2.0 4d2.0' 62IF (ized==41) config='[Kr] 5s1.0 4d4.0' 63IF (ized==42) config='[Kr] 5s1.0 4d5.0' 64IF (ized==43) config='[Kr] 5s2.0 4d5.0' 65IF (ized==44) config='[Kr] 5s1.0 4d7.0' 66IF (ized==45) config='[Kr] 5s1.0 4d8.0' 67IF (ized==46) config='[Kr] 5s0.0 4d10.0' 68IF (ized==47) config='[Kr] 5s1.0 4d10.0' 69IF (ized==48) config='[Kr] 5s2.0 4d10.0' 70IF (ized==49) config='[Kr] 5s2.0 4d10.0 5p1.0' 71IF (ized==50) config='[Kr] 5s2.0 4d10.0 5p2.0' 72IF (ized==51) config='[Kr] 5s2.0 4d10.0 5p3.0' 73IF (ized==52) config='[Kr] 5s2.0 4d10.0 5p4.0' 74IF (ized==53) config='[Kr] 5s2.0 4d10.0 5p5.0' 75IF (ized==54) config='[Kr] 5s2.0 4d10.0 5p6.0' 76IF (ized==55) config='[Xe] 6s1.0' 77IF (ized==56) config='[Xe] 6s2.0' 78IF (ized==57) config='[Xe] 6s2.0 5d1.0 4f0.0' 79IF (ized==58) config='[Xe] 6s2.0 5d1.0 4f1.0' 80IF (ized==59) config='[Xe] 6s2.0 5d0.0 4f3.0' 81IF (ized==60) config='[Xe] 6s2.0 5d0.0 4f4.0' 82IF (ized==61) config='[Xe] 6s2.0 5d0.0 4f5.0' 83IF (ized==62) config='[Xe] 6s2.0 5d0.0 4f6.0' 84IF (ized==63) config='[Xe] 6s2.0 5d0.0 4f7.0' 85IF (ized==64) config='[Xe] 6s2.0 5d1.0 4f7.0' 86IF (ized==65) config='[Xe] 6s2.0 5d0.0 4f9.0' 87IF (ized==66) config='[Xe] 6s2.0 5d0.0 4f10.0' 88IF (ized==67) config='[Xe] 6s2.0 5d0.0 4f11.0' 89IF (ized==68) config='[Xe] 6s2.0 5d0.0 4f12.0' 90IF (ized==69) config='[Xe] 6s2.0 5d0.0 4f13.0' 91IF (ized==70) config='[Xe] 6s2.0 5d0.0 4f14.0' 92IF (ized==71) config='[Xe] 6s2.0 5d1.0 4f14.0' 93IF (ized==72) config='[Xe] 6s2.0 5d2.0 4f14.0' 94IF (ized==73) config='[Xe] 6s2.0 5d3.0 4f14.0' 95IF (ized==74) config='[Xe] 6s2.0 5d4.0 4f14.0' 96IF (ized==75) config='[Xe] 6s2.0 5d5.0 4f14.0' 97IF (ized==76) config='[Xe] 6s2.0 5d6.0 4f14.0' 98IF (ized==77) config='[Xe] 6s2.0 5d7.0 4f14.0' 99IF (ized==78) config='[Xe] 6s1.0 5d9.0 4f14.0' 100IF (ized==79) config='[Xe] 6s1.0 5d10.0 4f14.0' 101IF (ized==80) config='[Xe] 6s2.0 5d10.0 4f14.0' 102IF (ized==81) config='[Xe] 6s2.0 5d10.0 4f14.0 6p1.0' 103IF (ized==82) config='[Xe] 6s2.0 5d10.0 4f14.0 6p2.0' 104IF (ized==83) config='[Xe] 6s2.0 5d10.0 4f14.0 6p3.0' 105IF (ized==84) config='[Xe] 6s2.0 5d10.0 4f14.0 6p4.0' 106IF (ized==85) config='[Xe] 6s2.0 5d10.0 4f14.0 6p5.0' 107IF (ized==86) config='[Xe] 6s2.0 5d10.0 4f14.0 6p6.0' 108IF (ized==87) config='[Rn] 7s1.0' 109IF (ized==88) config='[Rn] 7s2.0' 110IF (ized==89) config='[Rn] 7s2.0 6d1.0 5f0.0' 111IF (ized==90) config='[Rn] 7s2.0 6d2.0 5f0.0' 112IF (ized==91) config='[Rn] 7s2.0 6d1.0 5f2.0' 113IF (ized==92) config='[Rn] 7s2.0 6d1.0 5f3.0' 114IF (ized==93) config='[Rn] 7s2.0 6d1.0 5f4.0' 115IF (ized==94) config='[Rn] 7s2.0 6d0.0 5f6.0' 116IF (ized==95) config='[Rn] 7s2.0 6d0.0 5f7.0' 117IF (ized==96) config='[Rn] 7s2.0 6d1.0 5f7.0' 118IF (ized==97) config='[Rn] 7s2.0 6d0.0 5f9.0' 119IF (ized==98) config='[Rn] 7s2.0 6d0.0 5f10.0' 120IF (ized==99) config='[Rn] 7s2.0 6d0.0 5f11.0' 121IF (ized==100) config='[Rn] 7s2.0 6d0.0 5f12.0' 122IF (ized==101) config='[Rn] 7s2.0 6d0.0 5f13.0' 123IF (ized==102) config='[Rn] 7s2.0 6d0.0 5f14.0' 124IF (ized==103) config='[Rn] 7s2.0 7p1.0 5f14.0' 125 126RETURN 127END SUBROUTINE default_conf 128