TABLE OF CONTENTS
ABINIT/ptg_D3d [ Functions ]
NAME
ptg_D3d
FUNCTION
COPYRIGHT
Copyright (C) 2010-2018 ABINIT group (MG) 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
OUTPUT
PARENTS
m_ptgroups
CHILDREN
SOURCE
27 !******************************************************************************** 28 ! This include file has been automatically generated by the script ptg.py 29 ! Do not edit! Change the script source instead. 30 !******************************************************************************** 31 32 ! Point group name D3d (-3m) 33 34 #if defined HAVE_CONFIG_H 35 #include "config.h" 36 #endif 37 38 #include "abi_common.h" 39 40 41 module m_ptg_D3d 42 contains 43 !!** 44 45 46 47 subroutine ptg_D3d (nsym,nclass,sym,class_ids,class_names,Irr) 48 use defs_basis 49 use m_abicore 50 use m_defs_ptgroups, only : irrep_t 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 'ptg_D3d' 56 !End of the abilint section 57 58 implicit none 59 !Arguments ------------------------------------ 60 integer,intent(out) :: nclass,nsym 61 !arrays 62 integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:) 63 character(len=5),allocatable,intent(out) :: class_names(:) 64 type(irrep_t),allocatable,intent(out) :: Irr(:) 65 !Local variables------------------------------- 66 complex(dpc) :: j=(0.0_dp,1.0_dp) 67 ! ******************************************************************************** 68 ! List of symmetries packed in classes 69 nsym = 12 70 ABI_MALLOC(sym, (3,3,nsym)) 71 sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 72 sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 73 sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 74 sym(:,:,4) = RESHAPE( (/0, -1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 75 sym(:,:,5) = RESHAPE( (/-1, 0, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) ) 76 sym(:,:,6) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 77 sym(:,:,7) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 78 sym(:,:,8) = RESHAPE( (/0, -1, 0, 1, 1, 0, 0, 0, -1/) ,(/3,3/) ) 79 sym(:,:,9) = RESHAPE( (/1, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 80 sym(:,:,10) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 81 sym(:,:,11) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 82 sym(:,:,12) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 83 84 ! Number of classes and corresponding indeces 85 nclass = 6 86 ABI_MALLOC(class_ids, (2,nclass)) 87 class_ids(1,1) = 1 88 class_ids(2,1) = 1 89 class_ids(1,2) = 2 90 class_ids(2,2) = 3 91 class_ids(1,3) = 4 92 class_ids(2,3) = 6 93 class_ids(1,4) = 7 94 class_ids(2,4) = 7 95 class_ids(1,5) = 8 96 class_ids(2,5) = 9 97 class_ids(1,6) = 10 98 class_ids(2,6) = 12 99 100 ABI_MALLOC(class_names,(6)) 101 class_names(1) = "1+" 102 class_names(2) = "3+" 103 class_names(3) = "2+" 104 class_names(4) = "-2-" 105 class_names(5) = "-6-" 106 class_names(6) = "-2+" 107 108 ! List of irreducible representations. 109 ABI_DT_MALLOC(Irr, (6)) 110 Irr(1)%name = "A1g" 111 Irr(1)%dim = 1 112 Irr(1)%nsym = 12 113 ABI_MALLOC(Irr(1)%mat, (1,1,12)) 114 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 115 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 116 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 117 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 118 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 119 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 120 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 121 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 122 Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 123 Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 124 Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 125 Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 126 127 Irr(2)%name = "A1u" 128 Irr(2)%dim = 1 129 Irr(2)%nsym = 12 130 ABI_MALLOC(Irr(2)%mat, (1,1,12)) 131 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 132 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 133 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 134 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 135 Irr(2)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 136 Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 137 Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 138 Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 139 Irr(2)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 140 Irr(2)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 141 Irr(2)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 142 Irr(2)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 143 144 Irr(3)%name = "A2g" 145 Irr(3)%dim = 1 146 Irr(3)%nsym = 12 147 ABI_MALLOC(Irr(3)%mat, (1,1,12)) 148 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 149 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 150 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 151 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 152 Irr(3)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 153 Irr(3)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 154 Irr(3)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 155 Irr(3)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 156 Irr(3)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 157 Irr(3)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 158 Irr(3)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 159 Irr(3)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 160 161 Irr(4)%name = "A2u" 162 Irr(4)%dim = 1 163 Irr(4)%nsym = 12 164 ABI_MALLOC(Irr(4)%mat, (1,1,12)) 165 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 166 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 167 Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 168 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 169 Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 170 Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 171 Irr(4)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 172 Irr(4)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 173 Irr(4)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 174 Irr(4)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 175 Irr(4)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 176 Irr(4)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 177 178 Irr(5)%name = "Eu" 179 Irr(5)%dim = 2 180 Irr(5)%nsym = 12 181 ABI_MALLOC(Irr(5)%mat, (2,2,12)) 182 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 183 Irr(5)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 184 Irr(5)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 185 Irr(5)%mat(:,:,4) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 186 Irr(5)%mat(:,:,5) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 187 Irr(5)%mat(:,:,6) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 188 Irr(5)%mat(:,:,7) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 189 Irr(5)%mat(:,:,8) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) ) 190 Irr(5)%mat(:,:,9) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) ) 191 Irr(5)%mat(:,:,10) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 192 Irr(5)%mat(:,:,11) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) ) 193 Irr(5)%mat(:,:,12) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) ) 194 195 Irr(6)%name = "Eg" 196 Irr(6)%dim = 2 197 Irr(6)%nsym = 12 198 ABI_MALLOC(Irr(6)%mat, (2,2,12)) 199 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 200 Irr(6)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 201 Irr(6)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 202 Irr(6)%mat(:,:,4) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 203 Irr(6)%mat(:,:,5) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 204 Irr(6)%mat(:,:,6) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 205 Irr(6)%mat(:,:,7) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 206 Irr(6)%mat(:,:,8) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 207 Irr(6)%mat(:,:,9) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 208 Irr(6)%mat(:,:,10) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 209 Irr(6)%mat(:,:,11) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 210 Irr(6)%mat(:,:,12) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 211 212 RETURN 213 if (.FALSE.) write(std_out,*) j 214 end subroutine ptg_D3d