TABLE OF CONTENTS
ABINIT/ptg_D3h [ Functions ]
NAME
ptg_D3h
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 D3h (-6m2) 27 28 #if defined HAVE_CONFIG_H 29 #include "config.h" 30 #endif 31 32 #include "abi_common.h" 33 34 module m_ptg_D3h 35 36 #ifdef FC_INTEL 37 !DEC$ NOOPTIMIZE 38 #endif 39 40 contains 41 !!** 42 43 subroutine ptg_D3h (nsym,nclass,sym,class_ids,class_names,Irr) 44 use defs_basis 45 use m_abicore 46 use m_defs_ptgroups, only : irrep_t 47 implicit none 48 !Arguments ------------------------------------ 49 integer,intent(out) :: nclass,nsym 50 !arrays 51 integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:) 52 character(len=5),allocatable,intent(out) :: class_names(:) 53 type(irrep_t),allocatable,intent(out) :: Irr(:) 54 !Local variables------------------------------- 55 complex(dpc) :: j=(0.0_dp,1.0_dp) 56 ! ******************************************************************************** 57 ! List of symmetries packed in classes 58 nsym = 12 59 ABI_MALLOC(sym, (3,3,nsym)) 60 sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 61 sym(:,:,2) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 62 sym(:,:,3) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 63 sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 64 sym(:,:,5) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) ) 65 sym(:,:,6) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 66 sym(:,:,7) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 67 sym(:,:,8) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) ) 68 sym(:,:,9) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 69 sym(:,:,10) = RESHAPE( (/0, 1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 70 sym(:,:,11) = RESHAPE( (/1, 0, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 71 sym(:,:,12) = RESHAPE( (/-1, -1, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 72 73 ! Number of classes and corresponding indices 74 nclass = 6 75 ABI_MALLOC(class_ids, (2,nclass)) 76 class_ids(1,1) = 1 77 class_ids(2,1) = 1 78 class_ids(1,2) = 2 79 class_ids(2,2) = 3 80 class_ids(1,3) = 4 81 class_ids(2,3) = 4 82 class_ids(1,4) = 5 83 class_ids(2,4) = 6 84 class_ids(1,5) = 7 85 class_ids(2,5) = 9 86 class_ids(1,6) = 10 87 class_ids(2,6) = 12 88 89 ABI_MALLOC(class_names,(6)) 90 class_names(1) = "1+" 91 class_names(2) = "3+" 92 class_names(3) = "-2+" 93 class_names(4) = "-6+" 94 class_names(5) = "2+" 95 class_names(6) = "-2+" 96 97 ! List of irreducible representations. 98 ABI_MALLOC(Irr, (6)) 99 Irr(1)%name = "A'1" 100 Irr(1)%dim = 1 101 Irr(1)%nsym = 12 102 ABI_MALLOC(Irr(1)%mat, (1,1,12)) 103 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 104 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 105 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 106 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 107 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 108 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 109 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 110 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 111 Irr(1)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 112 Irr(1)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 113 Irr(1)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 114 Irr(1)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 115 116 Irr(2)%name = "A'2" 117 Irr(2)%dim = 1 118 Irr(2)%nsym = 12 119 ABI_MALLOC(Irr(2)%mat, (1,1,12)) 120 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 121 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 122 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 123 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 124 Irr(2)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 125 Irr(2)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 126 Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 127 Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 128 Irr(2)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 129 Irr(2)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 130 Irr(2)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 131 Irr(2)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 132 133 Irr(3)%name = "A''1" 134 Irr(3)%dim = 1 135 Irr(3)%nsym = 12 136 ABI_MALLOC(Irr(3)%mat, (1,1,12)) 137 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 138 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 139 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 140 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 141 Irr(3)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 142 Irr(3)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 143 Irr(3)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 144 Irr(3)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 145 Irr(3)%mat(:,:,9) = RESHAPE( (/1.0/), (/1, 1/) ) 146 Irr(3)%mat(:,:,10) = RESHAPE( (/-1.0/), (/1, 1/) ) 147 Irr(3)%mat(:,:,11) = RESHAPE( (/-1.0/), (/1, 1/) ) 148 Irr(3)%mat(:,:,12) = RESHAPE( (/-1.0/), (/1, 1/) ) 149 150 Irr(4)%name = "A''2" 151 Irr(4)%dim = 1 152 Irr(4)%nsym = 12 153 ABI_MALLOC(Irr(4)%mat, (1,1,12)) 154 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 155 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 156 Irr(4)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 157 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 158 Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 159 Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 160 Irr(4)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 161 Irr(4)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 162 Irr(4)%mat(:,:,9) = RESHAPE( (/-1.0/), (/1, 1/) ) 163 Irr(4)%mat(:,:,10) = RESHAPE( (/1.0/), (/1, 1/) ) 164 Irr(4)%mat(:,:,11) = RESHAPE( (/1.0/), (/1, 1/) ) 165 Irr(4)%mat(:,:,12) = RESHAPE( (/1.0/), (/1, 1/) ) 166 167 Irr(5)%name = "E'" 168 Irr(5)%dim = 2 169 Irr(5)%nsym = 12 170 ABI_MALLOC(Irr(5)%mat, (2,2,12)) 171 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 172 Irr(5)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 173 Irr(5)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 174 Irr(5)%mat(:,:,4) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 175 Irr(5)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 176 Irr(5)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 177 Irr(5)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 178 Irr(5)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 179 Irr(5)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 180 Irr(5)%mat(:,:,10) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 181 Irr(5)%mat(:,:,11) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 182 Irr(5)%mat(:,:,12) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 183 184 Irr(6)%name = "E''" 185 Irr(6)%dim = 2 186 Irr(6)%nsym = 12 187 ABI_MALLOC(Irr(6)%mat, (2,2,12)) 188 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 189 Irr(6)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 190 Irr(6)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 191 Irr(6)%mat(:,:,4) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 192 Irr(6)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j, 0*j, 0*j, 0.5+0.86603*j/), (/2, 2/) ) 193 Irr(6)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j, 0*j, 0*j, 0.5-0.86603*j/), (/2, 2/) ) 194 Irr(6)%mat(:,:,7) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 195 Irr(6)%mat(:,:,8) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 196 Irr(6)%mat(:,:,9) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 197 Irr(6)%mat(:,:,10) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 198 Irr(6)%mat(:,:,11) = RESHAPE( (/0*j, 0.5-0.86603*j, 0.5+0.86603*j, 0*j/), (/2, 2/) ) 199 Irr(6)%mat(:,:,12) = RESHAPE( (/0*j, 0.5+0.86603*j, 0.5-0.86603*j, 0*j/), (/2, 2/) ) 200 201 RETURN 202 if (.FALSE.) write(std_out,*) j 203 end subroutine ptg_D3h