TABLE OF CONTENTS
ABINIT/ptg_C4h [ Functions ]
NAME
ptg_C4h
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 C4h (4/m) 33 34 #if defined HAVE_CONFIG_H 35 #include "config.h" 36 #endif 37 38 #include "abi_common.h" 39 40 subroutine ptg_C4h (nsym,nclass,sym,class_ids,class_names,Irr) 41 use defs_basis 42 use m_profiling_abi 43 use m_defs_ptgroups, only : irrep_t 44 45 !This section has been created automatically by the script Abilint (TD). 46 !Do not modify the following lines by hand. 47 #undef ABI_FUNC 48 #define ABI_FUNC 'ptg_C4h' 49 !End of the abilint section 50 51 implicit none 52 !Arguments ------------------------------------ 53 integer,intent(out) :: nclass,nsym 54 !arrays 55 integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:) 56 character(len=5),allocatable,intent(out) :: class_names(:) 57 type(irrep_t),allocatable,intent(out) :: Irr(:) 58 !Local variables------------------------------- 59 complex(dpc) :: j=(0.0_dp,1.0_dp) 60 ! ******************************************************************************** 61 ! List of symmetries packed in classes 62 nsym = 8 63 ABI_MALLOC(sym, (3,3,nsym)) 64 sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 65 sym(:,:,2) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) ) 66 sym(:,:,3) = RESHAPE( (/0, 1, 0, -1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 67 sym(:,:,4) = RESHAPE( (/0, -1, 0, 1, 0, 0, 0, 0, 1/) ,(/3,3/) ) 68 sym(:,:,5) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 69 sym(:,:,6) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 70 sym(:,:,7) = RESHAPE( (/0, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 71 sym(:,:,8) = RESHAPE( (/0, 1, 0, -1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 72 73 ! Number of classes and corresponding indeces 74 nclass = 8 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) = 2 80 class_ids(1,3) = 3 81 class_ids(2,3) = 3 82 class_ids(1,4) = 4 83 class_ids(2,4) = 4 84 class_ids(1,5) = 5 85 class_ids(2,5) = 5 86 class_ids(1,6) = 6 87 class_ids(2,6) = 6 88 class_ids(1,7) = 7 89 class_ids(2,7) = 7 90 class_ids(1,8) = 8 91 class_ids(2,8) = 8 92 93 ABI_MALLOC(class_names,(8)) 94 class_names(1) = "1+" 95 class_names(2) = "2+" 96 class_names(3) = "4+" 97 class_names(4) = "4+" 98 class_names(5) = "-2-" 99 class_names(6) = "-2+" 100 class_names(7) = "-4+" 101 class_names(8) = "-4+" 102 103 ! List of irreducible representations. 104 ABI_DT_MALLOC(Irr, (8)) 105 Irr(1)%name = "Ag" 106 Irr(1)%dim = 1 107 Irr(1)%nsym = 8 108 ABI_MALLOC(Irr(1)%mat, (1,1,8)) 109 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 110 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 111 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 112 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 113 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 114 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 115 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 116 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 117 118 Irr(2)%name = "Au" 119 Irr(2)%dim = 1 120 Irr(2)%nsym = 8 121 ABI_MALLOC(Irr(2)%mat, (1,1,8)) 122 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 123 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 124 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 125 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 126 Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 127 Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 128 Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 129 Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 130 131 Irr(3)%name = "Bg" 132 Irr(3)%dim = 1 133 Irr(3)%nsym = 8 134 ABI_MALLOC(Irr(3)%mat, (1,1,8)) 135 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 136 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 137 Irr(3)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 138 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 139 Irr(3)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 140 Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 141 Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 142 Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 143 144 Irr(4)%name = "Bu" 145 Irr(4)%dim = 1 146 Irr(4)%nsym = 8 147 ABI_MALLOC(Irr(4)%mat, (1,1,8)) 148 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 149 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 150 Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 151 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 152 Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 153 Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 154 Irr(4)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 155 Irr(4)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 156 157 Irr(5)%name = "Eg1" 158 Irr(5)%dim = 1 159 Irr(5)%nsym = 8 160 ABI_MALLOC(Irr(5)%mat, (1,1,8)) 161 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 162 Irr(5)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 163 Irr(5)%mat(:,:,3) = RESHAPE( (/1*j/), (/1, 1/) ) 164 Irr(5)%mat(:,:,4) = RESHAPE( (/-1*j/), (/1, 1/) ) 165 Irr(5)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 166 Irr(5)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 167 Irr(5)%mat(:,:,7) = RESHAPE( (/1*j/), (/1, 1/) ) 168 Irr(5)%mat(:,:,8) = RESHAPE( (/-1*j/), (/1, 1/) ) 169 170 Irr(6)%name = "Eu1" 171 Irr(6)%dim = 1 172 Irr(6)%nsym = 8 173 ABI_MALLOC(Irr(6)%mat, (1,1,8)) 174 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 175 Irr(6)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 176 Irr(6)%mat(:,:,3) = RESHAPE( (/1*j/), (/1, 1/) ) 177 Irr(6)%mat(:,:,4) = RESHAPE( (/-1*j/), (/1, 1/) ) 178 Irr(6)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 179 Irr(6)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 180 Irr(6)%mat(:,:,7) = RESHAPE( (/-1*j/), (/1, 1/) ) 181 Irr(6)%mat(:,:,8) = RESHAPE( (/1*j/), (/1, 1/) ) 182 183 Irr(7)%name = "Eg2" 184 Irr(7)%dim = 1 185 Irr(7)%nsym = 8 186 ABI_MALLOC(Irr(7)%mat, (1,1,8)) 187 Irr(7)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 188 Irr(7)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 189 Irr(7)%mat(:,:,3) = RESHAPE( (/-1*j/), (/1, 1/) ) 190 Irr(7)%mat(:,:,4) = RESHAPE( (/1*j/), (/1, 1/) ) 191 Irr(7)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 192 Irr(7)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 193 Irr(7)%mat(:,:,7) = RESHAPE( (/-1*j/), (/1, 1/) ) 194 Irr(7)%mat(:,:,8) = RESHAPE( (/1*j/), (/1, 1/) ) 195 196 Irr(8)%name = "Eu2" 197 Irr(8)%dim = 1 198 Irr(8)%nsym = 8 199 ABI_MALLOC(Irr(8)%mat, (1,1,8)) 200 Irr(8)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 201 Irr(8)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 202 Irr(8)%mat(:,:,3) = RESHAPE( (/-1*j/), (/1, 1/) ) 203 Irr(8)%mat(:,:,4) = RESHAPE( (/1*j/), (/1, 1/) ) 204 Irr(8)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 205 Irr(8)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 206 Irr(8)%mat(:,:,7) = RESHAPE( (/1*j/), (/1, 1/) ) 207 Irr(8)%mat(:,:,8) = RESHAPE( (/-1*j/), (/1, 1/) ) 208 209 RETURN 210 if (.FALSE.) write(std_out,*) j 211 end subroutine ptg_C4h