TABLE OF CONTENTS
ABINIT/ptg_C4h [ Functions ]
NAME
ptg_C4h
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 C4h (4/m) 27 28 #if defined HAVE_CONFIG_H 29 #include "config.h" 30 #endif 31 32 #include "abi_common.h" 33 34 35 module m_ptg_C4h 36 contains 37 !!** 38 39 40 41 subroutine ptg_C4h (nsym,nclass,sym,class_ids,class_names,Irr) 42 use defs_basis 43 use m_abicore 44 use m_defs_ptgroups, only : irrep_t 45 implicit none 46 !Arguments ------------------------------------ 47 integer,intent(out) :: nclass,nsym 48 !arrays 49 integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:) 50 character(len=5),allocatable,intent(out) :: class_names(:) 51 type(irrep_t),allocatable,intent(out) :: Irr(:) 52 !Local variables------------------------------- 53 complex(dpc) :: j=(0.0_dp,1.0_dp) 54 ! ******************************************************************************** 55 ! List of symmetries packed in classes 56 nsym = 8 57 ABI_MALLOC(sym, (3,3,nsym)) 58 sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 59 sym(:,:,2) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) ) 60 sym(:,:,3) = RESHAPE( (/0, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 61 sym(:,:,4) = RESHAPE( (/0, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 62 sym(:,:,5) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 63 sym(:,:,6) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 64 sym(:,:,7) = RESHAPE( (/0, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 65 sym(:,:,8) = RESHAPE( (/0, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 66 67 ! Number of classes and corresponding indices 68 nclass = 8 69 ABI_MALLOC(class_ids, (2,nclass)) 70 class_ids(1,1) = 1 71 class_ids(2,1) = 1 72 class_ids(1,2) = 2 73 class_ids(2,2) = 2 74 class_ids(1,3) = 3 75 class_ids(2,3) = 3 76 class_ids(1,4) = 4 77 class_ids(2,4) = 4 78 class_ids(1,5) = 5 79 class_ids(2,5) = 5 80 class_ids(1,6) = 6 81 class_ids(2,6) = 6 82 class_ids(1,7) = 7 83 class_ids(2,7) = 7 84 class_ids(1,8) = 8 85 class_ids(2,8) = 8 86 87 ABI_MALLOC(class_names,(8)) 88 class_names(1) = "1+" 89 class_names(2) = "2+" 90 class_names(3) = "4+" 91 class_names(4) = "4+" 92 class_names(5) = "-2-" 93 class_names(6) = "-2+" 94 class_names(7) = "-4+" 95 class_names(8) = "-4+" 96 97 ! List of irreducible representations. 98 ABI_MALLOC(Irr, (8)) 99 Irr(1)%name = "Ag" 100 Irr(1)%dim = 1 101 Irr(1)%nsym = 8 102 ABI_MALLOC(Irr(1)%mat, (1,1,8)) 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/) ) 111 112 Irr(2)%name = "Au" 113 Irr(2)%dim = 1 114 Irr(2)%nsym = 8 115 ABI_MALLOC(Irr(2)%mat, (1,1,8)) 116 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 117 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 118 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 119 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 120 Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 121 Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 122 Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 123 Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 124 125 Irr(3)%name = "Bg" 126 Irr(3)%dim = 1 127 Irr(3)%nsym = 8 128 ABI_MALLOC(Irr(3)%mat, (1,1,8)) 129 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 130 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 131 Irr(3)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 132 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 133 Irr(3)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 134 Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 135 Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 136 Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 137 138 Irr(4)%name = "Bu" 139 Irr(4)%dim = 1 140 Irr(4)%nsym = 8 141 ABI_MALLOC(Irr(4)%mat, (1,1,8)) 142 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 143 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 144 Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 145 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 146 Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 147 Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 148 Irr(4)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 149 Irr(4)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 150 151 Irr(5)%name = "Eg1" 152 Irr(5)%dim = 1 153 Irr(5)%nsym = 8 154 ABI_MALLOC(Irr(5)%mat, (1,1,8)) 155 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 156 Irr(5)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 157 Irr(5)%mat(:,:,3) = RESHAPE( (/1*j/), (/1, 1/) ) 158 Irr(5)%mat(:,:,4) = RESHAPE( (/-1*j/), (/1, 1/) ) 159 Irr(5)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 160 Irr(5)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 161 Irr(5)%mat(:,:,7) = RESHAPE( (/1*j/), (/1, 1/) ) 162 Irr(5)%mat(:,:,8) = RESHAPE( (/-1*j/), (/1, 1/) ) 163 164 Irr(6)%name = "Eu1" 165 Irr(6)%dim = 1 166 Irr(6)%nsym = 8 167 ABI_MALLOC(Irr(6)%mat, (1,1,8)) 168 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 169 Irr(6)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 170 Irr(6)%mat(:,:,3) = RESHAPE( (/1*j/), (/1, 1/) ) 171 Irr(6)%mat(:,:,4) = RESHAPE( (/-1*j/), (/1, 1/) ) 172 Irr(6)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 173 Irr(6)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 174 Irr(6)%mat(:,:,7) = RESHAPE( (/-1*j/), (/1, 1/) ) 175 Irr(6)%mat(:,:,8) = RESHAPE( (/1*j/), (/1, 1/) ) 176 177 Irr(7)%name = "Eg2" 178 Irr(7)%dim = 1 179 Irr(7)%nsym = 8 180 ABI_MALLOC(Irr(7)%mat, (1,1,8)) 181 Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 182 Irr(7)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 183 Irr(7)%mat(:,:,3) = RESHAPE( (/-1*j/), (/1, 1/) ) 184 Irr(7)%mat(:,:,4) = RESHAPE( (/1*j/), (/1, 1/) ) 185 Irr(7)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 186 Irr(7)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 187 Irr(7)%mat(:,:,7) = RESHAPE( (/-1*j/), (/1, 1/) ) 188 Irr(7)%mat(:,:,8) = RESHAPE( (/1*j/), (/1, 1/) ) 189 190 Irr(8)%name = "Eu2" 191 Irr(8)%dim = 1 192 Irr(8)%nsym = 8 193 ABI_MALLOC(Irr(8)%mat, (1,1,8)) 194 Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 195 Irr(8)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 196 Irr(8)%mat(:,:,3) = RESHAPE( (/-1*j/), (/1, 1/) ) 197 Irr(8)%mat(:,:,4) = RESHAPE( (/1*j/), (/1, 1/) ) 198 Irr(8)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 199 Irr(8)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 200 Irr(8)%mat(:,:,7) = RESHAPE( (/1*j/), (/1, 1/) ) 201 Irr(8)%mat(:,:,8) = RESHAPE( (/-1*j/), (/1, 1/) ) 202 203 RETURN 204 if (.FALSE.) write(std_out,*) j 205 end subroutine ptg_C4h