TABLE OF CONTENTS
ABINIT/ptg_D2d [ Functions ]
NAME
ptg_D2d
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 D2d (-42m) 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_D2d 36 contains 37 !!** 38 39 40 41 subroutine ptg_D2d (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 = 5 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) = 4 76 class_ids(1,4) = 5 77 class_ids(2,4) = 6 78 class_ids(1,5) = 7 79 class_ids(2,5) = 8 80 81 ABI_MALLOC(class_names,(5)) 82 class_names(1) = "1+" 83 class_names(2) = "2+" 84 class_names(3) = "-4+" 85 class_names(4) = "2+" 86 class_names(5) = "-2+" 87 88 ! List of irreducible representations. 89 ABI_MALLOC(Irr, (5)) 90 Irr(1)%name = "A1" 91 Irr(1)%dim = 1 92 Irr(1)%nsym = 8 93 ABI_MALLOC(Irr(1)%mat, (1,1,8)) 94 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 95 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 96 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 97 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 98 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 99 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 100 Irr(1)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 101 Irr(1)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 102 103 Irr(2)%name = "A2" 104 Irr(2)%dim = 1 105 Irr(2)%nsym = 8 106 ABI_MALLOC(Irr(2)%mat, (1,1,8)) 107 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 108 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 109 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 110 Irr(2)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 111 Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 112 Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 113 Irr(2)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 114 Irr(2)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 115 116 Irr(3)%name = "B1" 117 Irr(3)%dim = 1 118 Irr(3)%nsym = 8 119 ABI_MALLOC(Irr(3)%mat, (1,1,8)) 120 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 121 Irr(3)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 122 Irr(3)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 123 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 124 Irr(3)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 125 Irr(3)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 126 Irr(3)%mat(:,:,7) = RESHAPE( (/-1.0/), (/1, 1/) ) 127 Irr(3)%mat(:,:,8) = RESHAPE( (/-1.0/), (/1, 1/) ) 128 129 Irr(4)%name = "B2" 130 Irr(4)%dim = 1 131 Irr(4)%nsym = 8 132 ABI_MALLOC(Irr(4)%mat, (1,1,8)) 133 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 134 Irr(4)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 135 Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 136 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 137 Irr(4)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 138 Irr(4)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 139 Irr(4)%mat(:,:,7) = RESHAPE( (/1.0/), (/1, 1/) ) 140 Irr(4)%mat(:,:,8) = RESHAPE( (/1.0/), (/1, 1/) ) 141 142 Irr(5)%name = "E" 143 Irr(5)%dim = 2 144 Irr(5)%nsym = 8 145 ABI_MALLOC(Irr(5)%mat, (2,2,8)) 146 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 147 Irr(5)%mat(:,:,2) = RESHAPE( (/-1.0, 0.0, 0.0, -1.0/), (/2, 2/) ) 148 Irr(5)%mat(:,:,3) = RESHAPE( (/1*j, 0*j, 0*j, -0-1*j/), (/2, 2/) ) 149 Irr(5)%mat(:,:,4) = RESHAPE( (/-0-1*j, 0*j, 0*j, 1*j/), (/2, 2/) ) 150 Irr(5)%mat(:,:,5) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 151 Irr(5)%mat(:,:,6) = RESHAPE( (/0.0, -1.0, -1.0, 0.0/), (/2, 2/) ) 152 Irr(5)%mat(:,:,7) = RESHAPE( (/0*j, 1*j, -0-1*j, 0*j/), (/2, 2/) ) 153 Irr(5)%mat(:,:,8) = RESHAPE( (/0*j, -0-1*j, 1*j, 0*j/), (/2, 2/) ) 154 155 RETURN 156 if (.FALSE.) write(std_out,*) j 157 end subroutine ptg_D2d