TABLE OF CONTENTS
ABINIT/symlist_prim [ Functions ]
NAME
symlist_prim
FUNCTION
Determine the space group from the number and type of symmetry operations
COPYRIGHT
Copyright (C) 2000-2018 ABINIT group (RC) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
INPUTS
additional_info=information that is needed beyond n_axes, in order to discriminate between specific space groups nsym=actual number of symmetries n_axes(31)=array containing the number of all the possible symmetry operations
OUTPUT
spgroup=space group number ; returns 0 if not found
NOTES
The list of symmetry operations is for the conventional cell
TODO
For the time being there are several groups where uncertainties still exist This will be solved in the very next ABINIT version
PARENTS
symspgr
CHILDREN
SOURCE
40 #if defined HAVE_CONFIG_H 41 #include "config.h" 42 #endif 43 44 #include "abi_common.h" 45 46 47 subroutine symlist_prim(additional_info,nsym,n_axes,spgroup) 48 49 use defs_basis 50 use m_profiling_abi 51 52 !This section has been created automatically by the script Abilint (TD). 53 !Do not modify the following lines by hand. 54 #undef ABI_FUNC 55 #define ABI_FUNC 'symlist_prim' 56 !End of the abilint section 57 58 implicit none 59 60 !Arguments ------------------------------------ 61 !scalars 62 integer,intent(in) :: additional_info,nsym 63 integer,intent(out) :: spgroup 64 !arrays 65 integer,intent(in) :: n_axes(31) 66 67 !Local variables------------------------------- 68 !character(len=500) :: message 69 !arrays 70 integer :: n_axest(31) 71 72 !************************************************************************** 73 74 !DEBUG 75 !write(std_out,*) ' symlist_prim : enter ' 76 !write(std_out,*) ' nsym = ', nsym 77 !write(std_out,'(a,10i3)' ) ' n_axes(1:10) =',n_axes(1:10) 78 !write(std_out,'(a,10i3)' ) ' n_axes(11:20)=',n_axes(11:20) 79 !write(std_out,'(a,11i3)' ) ' n_axes(21:31)=',n_axes(21:31) 80 !ENDDEBUG 81 82 spgroup=0 83 84 select case(nsym) 85 86 case(1) 87 88 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 89 if(sum((n_axes-n_axest)**2)==0) spgroup=1 90 91 case(2) 92 93 n_axest=(/0,0,0,0,1,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 94 if(sum((n_axes-n_axest)**2)==0) spgroup=2 95 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 96 if(sum((n_axes-n_axest)**2)==0) spgroup=3 97 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 98 if(sum((n_axes-n_axest)**2)==0) spgroup=4 99 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 100 if(sum((n_axes-n_axest)**2)==0) spgroup=6 101 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,1,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 102 if(sum((n_axes-n_axest)**2)==0) spgroup=7 103 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 104 if(sum((n_axes-n_axest)**2)==0) spgroup=7 105 106 case(3) 107 108 n_axest=(/0,0,0,0,0,0,0,1,0,2, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 109 if(sum((n_axes-n_axest)**2)==0) spgroup=143 110 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0, 0,2,0,0,0,0,0,0,0,0,0/) 111 if(sum((n_axes-n_axest)**2)==0) spgroup=144 112 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0, 0,0,2,0,0,0,0,0,0,0,0/) 113 if(sum((n_axes-n_axest)**2)==0) spgroup=145 114 115 case(4) 116 117 n_axest=(/0,0,0,0,1,0,0,1,1,0, 0,0,0,0,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 118 if(sum((n_axes-n_axest)**2)==0) spgroup=10 119 n_axest=(/0,0,0,0,1,0,0,1,0,0, 0,0,0,0,1,0,0,0,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 120 if(sum((n_axes-n_axest)**2)==0) spgroup=11 121 n_axest=(/0,0,0,0,1,0,0,1,1,0, 0,0,0,0,0,1,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 122 if(sum((n_axes-n_axest)**2)==0) spgroup=13 123 n_axest=(/0,0,0,0,1,0,0,1,1,0, 0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 124 if(sum((n_axes-n_axest)**2)==0) spgroup=13 125 n_axest=(/0,0,0,0,1,0,0,1,0,0, 0,0,0,0,0,1,0,0,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 126 if(sum((n_axes-n_axest)**2)==0) spgroup=14 127 n_axest=(/0,0,0,0,1,0,0,1,0,0, 0,0,0,0,0,0,0,1,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 128 if(sum((n_axes-n_axest)**2)==0) spgroup=14 129 130 n_axest=(/0,0,0,0,0,0,0,1,3,0, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 131 if(sum((n_axes-n_axest)**2)==0) spgroup=16 132 n_axest=(/0,0,0,0,0,0,0,1,2,0, 0,0,0,0,0,0,0,0,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 133 if(sum((n_axes-n_axest)**2)==0) spgroup=17 134 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,0,2, 0,0,0,0,0,0,0,0,0,0,0/) 135 if(sum((n_axes-n_axest)**2)==0) spgroup=18 136 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,3, 0,0,0,0,0,0,0,0,0,0,0/) 137 if(sum((n_axes-n_axest)**2)==0) spgroup=19 138 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,2,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 139 140 if(sum((n_axes-n_axest)**2)==0) spgroup=25 141 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,1,1,0,0,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 142 if(sum((n_axes-n_axest)**2)==0) spgroup=26 143 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,2,0,0,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 144 if(sum((n_axes-n_axest)**2)==0) spgroup=29 145 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,2,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 146 if(sum((n_axes-n_axest)**2)==0) then 147 if(additional_info==1) spgroup=27 148 if(additional_info==2) spgroup=32 149 end if 150 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,1,1,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 151 if(sum((n_axes-n_axest)**2)==0) spgroup=28 152 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,1,0,1,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 153 if(sum((n_axes-n_axest)**2)==0) spgroup=30 154 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,1,0,0,1,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 155 if(sum((n_axes-n_axest)**2)==0) spgroup=31 156 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,1,0,1,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 157 if(sum((n_axes-n_axest)**2)==0) spgroup=33 158 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,2,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 159 if(sum((n_axes-n_axest)**2)==0) spgroup=34 160 161 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,2,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 162 if(sum((n_axes-n_axest)**2)==0) spgroup=75 163 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,1, 0,0,0,2,0,0,0,0,0,0,0/) 164 if(sum((n_axes-n_axest)**2)==0) spgroup=76 165 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,2,0,0,0,0,0,0/) 166 if(sum((n_axes-n_axest)**2)==0) spgroup=77 167 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,1, 0,0,0,0,0,2,0,0,0,0,0/) 168 if(sum((n_axes-n_axest)**2)==0) spgroup=78 169 170 171 n_axest=(/0,2,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 172 if(sum((n_axes-n_axest)**2)==0) spgroup=81 173 174 case(6) 175 176 n_axest=(/0,0,2,0,1,0,0,1,0,2, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 177 if(sum((n_axes-n_axest)**2)==0) spgroup=147 178 179 n_axest=(/0,0,0,0,0,0,0,1,0,2, 0,0,0,0,0,0,0,0,0,0, 3,0,0,0,0,0,0,0,0,0,0/) 180 if(sum((n_axes-n_axest)**2)==0) spgroup=149 181 n_axest=(/0,0,0,3,0,0,0,1,0,2, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 182 if(sum((n_axes-n_axest)**2)==0) spgroup=150 183 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0, 3,2,0,0,0,0,0,0,0,0,0/) 184 if(sum((n_axes-n_axest)**2)==0) spgroup=151 185 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0, 3,0,2,0,0,0,0,0,0,0,0/) 186 if(sum((n_axes-n_axest)**2)==0) spgroup=153 187 188 n_axest=(/0,0,0,3,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0, 0,2,0,0,0,0,0,0,0,0,0/) 189 if(sum((n_axes-n_axest)**2)==0) spgroup=152 190 n_axest=(/0,0,0,3,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0, 0,0,2,0,0,0,0,0,0,0,0/) 191 if(sum((n_axes-n_axest)**2)==0) spgroup=154 192 193 n_axest=(/0,0,0,0,0,0,0,1,0,2, 0,0,0,0,3,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 194 if(sum((n_axes-n_axest)**2)==0) spgroup=156 195 n_axest=(/0,0,0,0,0,0,0,1,0,2, 0,0,0,0,0,0,3,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 196 if(sum((n_axes-n_axest)**2)==0) spgroup=157 197 n_axest=(/0,0,0,0,0,0,0,1,0,2, 0,0,0,0,0,3,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 198 if(sum((n_axes-n_axest)**2)==0) spgroup=158 199 n_axest=(/0,0,0,0,0,0,0,1,0,2, 0,0,0,0,0,0,0,3,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 200 if(sum((n_axes-n_axest)**2)==0) spgroup=159 201 202 n_axest=(/0,0,0,0,0,0,0,1,1,2, 0,0,0,2,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 203 if(sum((n_axes-n_axest)**2)==0) spgroup=168 204 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,1, 0,2,0,0,0,0,2,0,0,0,0/) 205 if(sum((n_axes-n_axest)**2)==0) spgroup=169 206 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,1, 0,0,2,0,0,0,0,0,0,0,2/) 207 if(sum((n_axes-n_axest)**2)==0) spgroup=170 208 209 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,0,0, 0,0,2,0,0,0,0,2,0,0,0/) 210 if(sum((n_axes-n_axest)**2)==0) spgroup=171 211 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,0,0, 0,2,0,0,0,0,0,0,0,2,0/) 212 if(sum((n_axes-n_axest)**2)==0) spgroup=172 213 214 n_axest=(/0,0,0,0,0,0,0,1,0,2, 0,0,0,0,0,0,0,0,0,1, 0,0,0,0,0,0,0,0,2,0,0/) 215 if(sum((n_axes-n_axest)**2)==0) spgroup=173 216 n_axest=(/2,0,0,0,0,0,0,1,0,2, 0,0,0,0,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 217 if(sum((n_axes-n_axest)**2)==0) spgroup=174 218 219 case(8) 220 221 n_axest=(/0,0,0,0,1,0,0,1,3,0, 0,0,0,0,3,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 222 if(sum((n_axes-n_axest)**2)==0) spgroup=47 223 n_axest=(/0,0,0,0,1,0,0,1,3,0, 0,0,0,0,0,0,0,3,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 224 if(sum((n_axes-n_axest)**2)==0) spgroup=48 225 n_axest=(/0,0,0,0,1,0,0,1,3,0, 0,0,0,0,1,2,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 226 if(sum((n_axes-n_axest)**2)==0) spgroup=49 227 n_axest=(/0,0,0,0,1,0,0,1,3,0, 0,0,0,0,0,2,0,1,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 228 if(sum((n_axes-n_axest)**2)==0) spgroup=50 229 230 n_axest=(/0,0,0,0,1,0,0,1,2,0, 0,0,0,0,2,1,0,0,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 231 if(sum((n_axes-n_axest)**2)==0) spgroup=51 232 n_axest=(/0,0,0,0,1,0,0,1,2,0, 0,0,0,0,0,1,0,2,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 233 if(sum((n_axes-n_axest)**2)==0) spgroup=52 234 n_axest=(/0,0,0,0,1,0,0,1,2,0, 0,0,0,0,1,1,0,1,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 235 if(sum((n_axes-n_axest)**2)==0) spgroup=53 236 n_axest=(/0,0,0,0,1,0,0,1,2,0, 0,0,0,0,0,3,0,0,0,1, 0,0,0,0,0,0,0,0,0,0,0/) 237 if(sum((n_axes-n_axest)**2)==0) spgroup=54 238 239 n_axest=(/0,0,0,0,1,0,0,1,1,0, 0,0,0,0,1,2,0,0,0,2, 0,0,0,0,0,0,0,0,0,0,0/) 240 if(sum((n_axes-n_axest)**2)==0) then 241 if(additional_info==1) spgroup=55 242 if(additional_info==2) spgroup=57 243 end if 244 n_axest=(/0,0,0,0,1,0,0,1,1,0, 0,0,0,0,0,2,0,1,0,2, 0,0,0,0,0,0,0,0,0,0,0/) 245 if(sum((n_axes-n_axest)**2)==0) then 246 if(additional_info==1) spgroup=56 247 if(additional_info==2) spgroup=60 248 end if 249 n_axest=(/0,0,0,0,1,0,0,1,1,0, 0,0,0,0,1,0,0,2,0,2, 0,0,0,0,0,0,0,0,0,0,0/) 250 if(sum((n_axes-n_axest)**2)==0) spgroup=58 251 n_axest=(/0,0,0,0,1,0,0,1,1,0, 0,0,0,0,2,0,0,1,0,2, 0,0,0,0,0,0,0,0,0,0,0/) 252 if(sum((n_axes-n_axest)**2)==0) spgroup=59 253 254 n_axest=(/0,0,0,0,1,0,0,1,0,0, 0,0,0,0,0,3,0,0,0,3, 0,0,0,0,0,0,0,0,0,0,0/) 255 if(sum((n_axes-n_axest)**2)==0) spgroup=61 256 n_axest=(/0,0,0,0,1,0,0,1,0,0, 0,0,0,0,1,1,0,1,0,3, 0,0,0,0,0,0,0,0,0,0,0/) 257 if(sum((n_axes-n_axest)**2)==0) spgroup=62 258 259 n_axest=(/0,0,0,0,0,0,0,1,3,0, 0,2,0,0,0,0,0,0,0,0, 2,0,0,0,0,0,0,0,0,0,0/) 260 if(sum((n_axes-n_axest)**2)==0) spgroup=89 261 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,2,0,0,0,0,0,0,0,2, 2,0,0,0,0,0,0,0,0,0,0/) 262 if(sum((n_axes-n_axest)**2)==0) spgroup=90 263 264 n_axest=(/0,0,0,0,0,0,0,1,2,0, 0,0,0,0,0,0,0,0,0,1, 2,0,0,2,0,0,0,0,0,0,0/) 265 if(sum((n_axes-n_axest)**2)==0) spgroup=91 266 n_axest=(/0,0,0,0,0,0,0,1,2,0, 0,0,0,0,0,0,0,0,0,1, 2,0,0,0,0,2,0,0,0,0,0/) 267 if(sum((n_axes-n_axest)**2)==0) spgroup=95 268 269 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,3, 2,0,0,2,0,0,0,0,0,0,0/) 270 if(sum((n_axes-n_axest)**2)==0) spgroup=92 271 n_axest=(/0,0,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,3, 2,0,0,0,0,2,0,0,0,0,0/) 272 if(sum((n_axes-n_axest)**2)==0) spgroup=96 273 274 n_axest=(/0,0,0,0,0,0,0,1,3,0, 0,0,0,0,0,0,0,0,0,0, 2,0,0,0,2,0,0,0,0,0,0/) 275 if(sum((n_axes-n_axest)**2)==0) spgroup=93 276 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,0,2, 2,0,0,0,2,0,0,0,0,0,0/) 277 if(sum((n_axes-n_axest)**2)==0) spgroup=94 278 279 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,2,0,0,4,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 280 if(sum((n_axes-n_axest)**2)==0) spgroup=99 281 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,2,0,0,2,2,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 282 if(sum((n_axes-n_axest)**2)==0) spgroup=100 283 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,2,0,2,0,0,0, 0,0,0,0,2,0,0,0,0,0,0/) 284 if(sum((n_axes-n_axest)**2)==0) spgroup=101 285 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,2,0,0,2,0,0, 0,0,0,0,2,0,0,0,0,0,0/) 286 if(sum((n_axes-n_axest)**2)==0) spgroup=102 287 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,2,0,0,0,0,2,0,2,0, 0,0,0,0,0,0,0,0,0,0,0/) 288 if(sum((n_axes-n_axest)**2)==0) spgroup=103 289 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,2,0,0,0,0,0,2,2,0, 0,0,0,0,0,0,0,0,0,0,0/) 290 if(sum((n_axes-n_axest)**2)==0) spgroup=104 291 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,2,0,0,0,2,0, 0,0,0,0,2,0,0,0,0,0,0/) 292 if(sum((n_axes-n_axest)**2)==0) spgroup=105 293 n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,2,0,0,2,0, 0,0,0,0,2,0,0,0,0,0,0/) 294 if(sum((n_axes-n_axest)**2)==0) spgroup=106 295 296 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,2,0,0,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 297 if(sum((n_axes-n_axest)**2)==0) spgroup=83 298 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,0,0,0,1,0,0,0,0,0, 0,0,0,0,2,0,0,0,0,0,0/) 299 if(sum((n_axes-n_axest)**2)==0) spgroup=84 300 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,2,0,0,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 301 if(sum((n_axes-n_axest)**2)==0) spgroup=85 302 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,0,0,0,0,0,0,1,0,0, 0,0,0,0,2,0,0,0,0,0,0/) 303 if(sum((n_axes-n_axest)**2)==0) spgroup=86 304 305 n_axest=(/0,2,0,0,0,0,0,1,3,0, 0,0,0,0,2,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 306 if(sum((n_axes-n_axest)**2)==0) spgroup=111 307 n_axest=(/0,2,0,0,0,0,0,1,3,0, 0,0,0,0,0,0,0,0,2,0, 0,0,0,0,0,0,0,0,0,0,0/) 308 if(sum((n_axes-n_axest)**2)==0) spgroup=112 309 n_axest=(/0,2,0,0,0,0,0,1,1,0, 0,0,0,0,2,0,0,0,0,2, 0,0,0,0,0,0,0,0,0,0,0/) 310 if(sum((n_axes-n_axest)**2)==0) spgroup=113 311 n_axest=(/0,2,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,2,2, 0,0,0,0,0,0,0,0,0,0,0/) 312 if(sum((n_axes-n_axest)**2)==0) spgroup=114 313 n_axest=(/0,2,0,0,0,0,0,1,1,0, 0,0,0,0,2,0,0,0,0,0, 2,0,0,0,0,0,0,0,0,0,0/) 314 if(sum((n_axes-n_axest)**2)==0) spgroup=115 315 n_axest=(/0,2,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,2,0,0,0, 2,0,0,0,0,0,0,0,0,0,0/) 316 if(sum((n_axes-n_axest)**2)==0) spgroup=116 317 n_axest=(/0,2,0,0,0,0,0,1,1,0, 0,0,0,0,0,2,0,0,0,0, 2,0,0,0,0,0,0,0,0,0,0/) 318 if(sum((n_axes-n_axest)**2)==0) spgroup=117 319 n_axest=(/0,2,0,0,0,0,0,1,1,0, 0,0,0,0,0,0,0,2,0,0, 2,0,0,0,0,0,0,0,0,0,0/) 320 if(sum((n_axes-n_axest)**2)==0) spgroup=118 321 322 case(12) 323 324 n_axest=(/0,0,2,0,1,0,0,1,0,2, 0,0,0,0,0,0,3,0,0,0, 3,0,0,0,0,0,0,0,0,0,0/) 325 if(sum((n_axes-n_axest)**2)==0) spgroup=162 326 n_axest=(/0,0,2,0,1,0,0,1,0,2, 0,0,0,0,0,0,0,3,0,0, 3,0,0,0,0,0,0,0,0,0,0/) 327 if(sum((n_axes-n_axest)**2)==0) spgroup=163 328 n_axest=(/0,0,2,3,1,0,0,1,0,2, 0,0,0,0,3,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 329 if(sum((n_axes-n_axest)**2)==0) spgroup=164 330 n_axest=(/0,0,2,3,1,0,0,1,0,2, 0,0,0,0,0,3,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 331 if(sum((n_axes-n_axest)**2)==0) spgroup=165 332 333 n_axest=(/2,0,2,0,1,0,0,1,1,2, 0,0,0,2,1,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 334 if(sum((n_axes-n_axest)**2)==0) spgroup=175 335 n_axest=(/2,0,2,0,1,0,0,1,0,2, 0,0,0,0,1,0,0,0,0,1, 0,0,0,0,0,0,0,0,2,0,0/) 336 if(sum((n_axes-n_axest)**2)==0) spgroup=176 337 338 n_axest=(/0,0,0,3,0,0,0,1,1,2, 0,0,0,2,0,0,0,0,0,0, 3,0,0,0,0,0,0,0,0,0,0/) 339 if(sum((n_axes-n_axest)**2)==0) spgroup=177 340 341 n_axest=(/0,0,0,3,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,1, 3,2,0,0,0,0,2,0,0,0,0/) 342 if(sum((n_axes-n_axest)**2)==0) spgroup=178 343 n_axest=(/0,0,0,3,0,0,0,1,0,0, 0,0,0,0,0,0,0,0,0,1, 3,0,2,0,0,0,0,0,0,0,2/) 344 if(sum((n_axes-n_axest)**2)==0) spgroup=179 345 346 n_axest=(/0,0,0,3,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,0,0, 3,0,2,0,0,0,0,2,0,0,0/) 347 if(sum((n_axes-n_axest)**2)==0) spgroup=180 348 n_axest=(/0,0,0,3,0,0,0,1,1,0, 0,0,0,0,0,0,0,0,0,0, 3,2,0,0,0,0,0,0,0,2,0/) 349 if(sum((n_axes-n_axest)**2)==0) spgroup=181 350 351 n_axest=(/0,0,0,3,0,0,0,1,0,2, 0,0,0,0,0,0,0,0,0,1, 3,0,0,0,0,0,0,0,2,0,0/) 352 if(sum((n_axes-n_axest)**2)==0) spgroup=182 353 354 n_axest=(/0,0,0,0,0,0,0,1,1,2, 0,0,0,2,3,0,3,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 355 if(sum((n_axes-n_axest)**2)==0) spgroup=183 356 n_axest=(/0,0,0,0,0,0,0,1,1,2, 0,0,0,2,0,3,0,3,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 357 if(sum((n_axes-n_axest)**2)==0) spgroup=184 358 n_axest=(/0,0,0,0,0,0,0,1,0,2, 0,0,0,0,0,3,3,0,0,1, 0,0,0,0,0,0,0,0,2,0,0/) 359 if(sum((n_axes-n_axest)**2)==0) spgroup=185 360 n_axest=(/0,0,0,0,0,0,0,1,0,2, 0,0,0,0,3,0,0,3,0,1, 0,0,0,0,0,0,0,0,2,0,0/) 361 if(sum((n_axes-n_axest)**2)==0) spgroup=186 362 363 n_axest=(/2,0,0,0,0,0,0,1,0,2, 0,0,0,0,4,0,0,0,0,0, 3,0,0,0,0,0,0,0,0,0,0/) 364 if(sum((n_axes-n_axest)**2)==0) spgroup=187 365 n_axest=(/2,0,0,0,0,0,0,1,0,2, 0,0,0,0,1,3,0,0,0,0, 3,0,0,0,0,0,0,0,0,0,0/) 366 if(sum((n_axes-n_axest)**2)==0) spgroup=188 367 n_axest=(/2,0,0,3,0,0,0,1,0,2, 0,0,0,0,1,0,3,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 368 if(sum((n_axes-n_axest)**2)==0) spgroup=189 369 n_axest=(/2,0,0,3,0,0,0,1,0,2, 0,0,0,0,1,0,0,3,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 370 if(sum((n_axes-n_axest)**2)==0) spgroup=190 371 372 n_axest=(/0,0,0,0,0,0,0,1,3,8, 0,0,0,0,0,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 373 if(sum((n_axes-n_axest)**2)==0) spgroup=195 374 n_axest=(/0,0,0,0,0,0,0,1,0,8, 0,0,0,0,0,0,0,0,0,3, 0,0,0,0,0,0,0,0,0,0,0/) 375 if(sum((n_axes-n_axest)**2)==0) spgroup=198 376 377 case(16) 378 379 n_axest=(/0,2,0,0,1,0,0,1,3,0, 0,2,0,0,5,0,0,0,0,0, 2,0,0,0,0,0,0,0,0,0,0/) 380 if(sum((n_axes-n_axest)**2)==0) spgroup=123 381 n_axest=(/0,2,0,0,1,0,0,1,3,0, 0,2,0,0,1,0,2,0,2,0, 2,0,0,0,0,0,0,0,0,0,0/) 382 if(sum((n_axes-n_axest)**2)==0) spgroup=124 383 n_axest=(/0,2,0,0,1,0,0,1,3,0, 0,2,0,0,2,2,0,1,0,0, 2,0,0,0,0,0,0,0,0,0,0/) 384 if(sum((n_axes-n_axest)**2)==0) spgroup=125 385 n_axest=(/0,2,0,0,1,0,0,1,3,0, 0,2,0,0,0,0,0,3,2,0, 2,0,0,0,0,0,0,0,0,0,0/) 386 if(sum((n_axes-n_axest)**2)==0) spgroup=126 387 388 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,2,0,0,3,2,0,0,0,2, 2,0,0,0,0,0,0,0,0,0,0/) 389 if(sum((n_axes-n_axest)**2)==0) spgroup=127 390 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,2,0,0,1,0,0,2,2,2, 2,0,0,0,0,0,0,0,0,0,0/) 391 if(sum((n_axes-n_axest)**2)==0) spgroup=128 392 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,2,0,0,4,0,0,1,0,2, 2,0,0,0,0,0,0,0,0,0,0/) 393 if(sum((n_axes-n_axest)**2)==0) spgroup=129 394 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,2,0,0,0,0,2,1,2,2, 2,0,0,0,0,0,0,0,0,0,0/) 395 if(sum((n_axes-n_axest)**2)==0) spgroup=130 396 397 n_axest=(/0,2,0,0,1,0,0,1,3,0, 0,0,0,0,3,0,0,0,2,0, 2,0,0,0,2,0,0,0,0,0,0/) 398 if(sum((n_axes-n_axest)**2)==0) spgroup=131 399 n_axest=(/0,2,0,0,1,0,0,1,3,0, 0,0,0,0,3,0,2,0,0,0, 2,0,0,0,2,0,0,0,0,0,0/) 400 if(sum((n_axes-n_axest)**2)==0) spgroup=132 401 n_axest=(/0,2,0,0,1,0,0,1,3,0, 0,0,0,0,0,2,0,1,2,0, 2,0,0,0,2,0,0,0,0,0,0/) 402 if(sum((n_axes-n_axest)**2)==0) spgroup=133 403 n_axest=(/0,2,0,0,1,0,0,1,3,0, 0,0,0,0,2,0,0,3,0,0, 2,0,0,0,2,0,0,0,0,0,0/) 404 if(sum((n_axes-n_axest)**2)==0) spgroup=134 405 406 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,0,0,0,1,2,0,0,2,2, 2,0,0,0,2,0,0,0,0,0,0/) 407 if(sum((n_axes-n_axest)**2)==0) spgroup=135 408 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,0,0,0,3,0,0,2,0,2, 2,0,0,0,2,0,0,0,0,0,0/) 409 if(sum((n_axes-n_axest)**2)==0) spgroup=136 410 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,0,0,0,2,0,0,1,2,2, 2,0,0,0,2,0,0,0,0,0,0/) 411 if(sum((n_axes-n_axest)**2)==0) spgroup=137 412 n_axest=(/0,2,0,0,1,0,0,1,1,0, 0,0,0,0,2,0,2,1,0,2, 2,0,0,0,2,0,0,0,0,0,0/) 413 if(sum((n_axes-n_axest)**2)==0) spgroup=138 414 415 case(24) 416 417 n_axest=(/2,0,2,3,1,0,0,1,1,2, 0,0,0,2,4,0,3,0,0,0, 3,0,0,0,0,0,0,0,0,0,0/) 418 if(sum((n_axes-n_axest)**2)==0) spgroup=191 419 n_axest=(/2,0,2,3,1,0,0,1,1,2, 0,0,0,2,1,3,0,3,0,0, 3,0,0,0,0,0,0,0,0,0,0/) 420 if(sum((n_axes-n_axest)**2)==0) spgroup=192 421 n_axest=(/2,0,2,3,1,0,0,1,0,2, 0,0,0,0,1,3,3,0,0,1, 3,0,0,0,0,0,0,0,2,0,0/) 422 if(sum((n_axes-n_axest)**2)==0) spgroup=193 423 n_axest=(/2,0,2,3,1,0,0,1,0,2, 0,0,0,0,4,0,0,3,0,1, 3,0,0,0,0,0,0,0,2,0,0/) 424 if(sum((n_axes-n_axest)**2)==0) spgroup=194 425 426 427 n_axest=(/0,0,8,0,1,0,0,1,3,8, 0,0,0,0,3,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 428 if(sum((n_axes-n_axest)**2)==0) spgroup=200 429 n_axest=(/0,0,8,0,1,0,0,1,3,8, 0,0,0,0,0,0,0,3,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 430 if(sum((n_axes-n_axest)**2)==0) spgroup=201 431 n_axest=(/0,0,8,0,1,0,0,1,0,8, 0,0,0,0,0,0,0,3,0,3, 0,0,0,0,0,0,0,0,0,0,0/) 432 if(sum((n_axes-n_axest)**2)==0) spgroup=205 433 n_axest=(/0,0,0,0,0,0,0,1,3,8, 0,6,0,0,0,0,0,0,0,0, 6,0,0,0,0,0,0,0,0,0,0/) 434 if(sum((n_axes-n_axest)**2)==0) spgroup=207 435 n_axest=(/0,0,0,0,0,0,0,1,3,8, 0,0,0,0,0,0,0,0,0,0, 6,0,0,0,6,0,0,0,0,0,0/) 436 if(sum((n_axes-n_axest)**2)==0) spgroup=208 437 n_axest=(/0,0,0,0,0,0,0,1,0,8, 0,0,0,0,0,0,0,0,0,3, 6,0,0,0,0,6,0,0,0,0,0/) 438 if(sum((n_axes-n_axest)**2)==0) spgroup=212 439 n_axest=(/0,0,0,0,0,0,0,1,0,8, 0,0,0,0,0,0,0,0,0,3, 6,0,0,6,0,0,0,0,0,0,0/) 440 if(sum((n_axes-n_axest)**2)==0) spgroup=213 441 442 n_axest=(/0,6,0,0,0,0,0,1,3,8, 0,0,0,0,6,0,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 443 if(sum((n_axes-n_axest)**2)==0) spgroup=215 444 n_axest=(/0,6,0,0,0,0,0,1,3,8, 0,0,0,0,0,0,0,6,0,0, 0,0,0,0,0,0,0,0,0,0,0/) 445 if(sum((n_axes-n_axest)**2)==0) spgroup=218 446 447 case(48) 448 449 n_axest=(/0,6,8,0,1,0,0,1,3,8, 0,6,0,0,9,0,0,0,0,0, 6,0,0,0,0,0,0,0,0,0,0/) 450 if(sum((n_axes-n_axest)**2)==0) spgroup=221 451 n_axest=(/0,6,8,0,1,0,0,1,3,8, 0,6,0,0,0,0,0,9,0,0, 6,0,0,0,0,0,0,0,0,0,0/) 452 if(sum((n_axes-n_axest)**2)==0) spgroup=222 453 n_axest=(/0,6,8,0,1,0,0,1,3,8, 0,0,0,0,3,0,0,6,0,0, 6,0,0,0,6,0,0,0,0,0,0/) 454 if(sum((n_axes-n_axest)**2)==0) spgroup=223 455 n_axest=(/0,6,8,0,1,0,0,1,3,8, 0,0,0,0,6,0,0,3,0,0, 6,0,0,0,6,0,0,0,0,0,0/) 456 if(sum((n_axes-n_axest)**2)==0) spgroup=224 457 458 end select 459 460 end subroutine symlist_prim