TABLE OF CONTENTS
ABINIT/ptg_D2h [ Functions ]
NAME
ptg_D2h
FUNCTION
COPYRIGHT
Copyright (C) 2010-2024 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
SOURCE
21 !******************************************************************************** 22 ! This include file has been automatically generated by the script ptg.py 23 ! Do not edit! Change the script source instead. 24 !******************************************************************************** 25 26 ! Point group name D2h (mmm) 27 28 #if defined HAVE_CONFIG_H 29 #include "config.h" 30 #endif 31 32 #include "abi_common.h" 33 34 module m_ptg_D2h 35 36 #ifdef FC_INTEL 37 !DEC$ NOOPTIMIZE 38 #endif 39 40 41 contains 42 !!** 43 44 subroutine ptg_D2h (nsym,nclass,sym,class_ids,class_names,Irr) 45 use defs_basis 46 use m_abicore 47 use m_defs_ptgroups, only : irrep_t 48 implicit none 49 !Arguments ------------------------------------ 50 integer,intent(out) :: nclass,nsym 51 !arrays 52 integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:) 53 character(len=5),allocatable,intent(out) :: class_names(:) 54 type(irrep_t),allocatable,intent(out) :: Irr(:) 55 !Local variables------------------------------- 56 complex(dpc) :: j=(0.0_dp,1.0_dp) 57 ! ******************************************************************************** 58 ! List of symmetries packed in classes 59 nsym = 8 60 ABI_MALLOC(sym, (3,3,nsym)) 61 sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 62 sym(:,:,2) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) ) 63 sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 64 sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 65 sym(:,:,5) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 66 sym(:,:,6) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 67 sym(:,:,7) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) ) 68 sym(:,:,8) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 69 70 ! Number of classes and corresponding indices 71 nclass = 8 72 ABI_MALLOC(class_ids, (2,nclass)) 73 class_ids(1,1) = 1 74 class_ids(2,1) = 1 75 class_ids(1,2) = 2 76 class_ids(2,2) = 2 77 class_ids(1,3) = 3 78 class_ids(2,3) = 3 79 class_ids(1,4) = 4 80 class_ids(2,4) = 4 81 class_ids(1,5) = 5 82 class_ids(2,5) = 5 83 class_ids(1,6) = 6 84 class_ids(2,6) = 6 85 class_ids(1,7) = 7 86 class_ids(2,7) = 7 87 class_ids(1,8) = 8 88 class_ids(2,8) = 8 89 90 ABI_MALLOC(class_names,(8)) 91 class_names(1) = "1+" 92 class_names(2) = "2+" 93 class_names(3) = "2+" 94 class_names(4) = "2+" 95 class_names(5) = "-2-" 96 class_names(6) = "-2+" 97 class_names(7) = "-2+" 98 class_names(8) = "-2+" 99 100 ! List of irreducible representations. 101 ABI_MALLOC(Irr, (8)) 102 Irr(1)%name = "Ag" 103 Irr(1)%dim = 1 104 Irr(1)%nsym = 8 105 ABI_MALLOC(Irr(1)%mat, (1,1,8)) 106 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 107 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 108 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 109 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 110 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 111 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 112 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 113 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 114 115 Irr(2)%name = "Au" 116 Irr(2)%dim = 1 117 Irr(2)%nsym = 8 118 ABI_MALLOC(Irr(2)%mat, (1,1,8)) 119 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 120 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 121 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 122 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 123 Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 124 Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 125 Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 126 Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 127 128 Irr(3)%name = "B1g" 129 Irr(3)%dim = 1 130 Irr(3)%nsym = 8 131 ABI_MALLOC(Irr(3)%mat, (1,1,8)) 132 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 133 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 134 Irr(3)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 135 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 136 Irr(3)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 137 Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 138 Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 139 Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 140 141 Irr(4)%name = "B1u" 142 Irr(4)%dim = 1 143 Irr(4)%nsym = 8 144 ABI_MALLOC(Irr(4)%mat, (1,1,8)) 145 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 146 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 147 Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 148 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 149 Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 150 Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 151 Irr(4)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 152 Irr(4)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 153 154 Irr(5)%name = "B2g" 155 Irr(5)%dim = 1 156 Irr(5)%nsym = 8 157 ABI_MALLOC(Irr(5)%mat, (1,1,8)) 158 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 159 Irr(5)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 160 Irr(5)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 161 Irr(5)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 162 Irr(5)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 163 Irr(5)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 164 Irr(5)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 165 Irr(5)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 166 167 Irr(6)%name = "B2u" 168 Irr(6)%dim = 1 169 Irr(6)%nsym = 8 170 ABI_MALLOC(Irr(6)%mat, (1,1,8)) 171 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 172 Irr(6)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 173 Irr(6)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 174 Irr(6)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 175 Irr(6)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 176 Irr(6)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 177 Irr(6)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 178 Irr(6)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 179 180 Irr(7)%name = "B3g" 181 Irr(7)%dim = 1 182 Irr(7)%nsym = 8 183 ABI_MALLOC(Irr(7)%mat, (1,1,8)) 184 Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 185 Irr(7)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 186 Irr(7)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 187 Irr(7)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 188 Irr(7)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 189 Irr(7)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 190 Irr(7)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 191 Irr(7)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 192 193 Irr(8)%name = "B3u" 194 Irr(8)%dim = 1 195 Irr(8)%nsym = 8 196 ABI_MALLOC(Irr(8)%mat, (1,1,8)) 197 Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 198 Irr(8)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 199 Irr(8)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 200 Irr(8)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 201 Irr(8)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 202 Irr(8)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 203 Irr(8)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 204 Irr(8)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 205 206 RETURN 207 if (.FALSE.) write(std_out,*) j 208 end subroutine ptg_D2h