TABLE OF CONTENTS
ABINIT/ptg_D3 [ Functions ]
NAME
ptg_D3
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 D3 (32) 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_D3 36 contains 37 !!** 38 39 40 41 subroutine ptg_D3 (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 = 6 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( (/0, 1, 0, -1, -1, 0, 0, 0, 1/) ,(/3,3/) ) 60 sym(:,:,3) = RESHAPE( (/-1, -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, 1, 1, 0, 0, 0, -1/) ,(/3,3/) ) 63 sym(:,:,6) = RESHAPE( (/1, 1, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 64 65 ! Number of classes and corresponding indices 66 nclass = 3 67 ABI_MALLOC(class_ids, (2,nclass)) 68 class_ids(1,1) = 1 69 class_ids(2,1) = 1 70 class_ids(1,2) = 2 71 class_ids(2,2) = 3 72 class_ids(1,3) = 4 73 class_ids(2,3) = 6 74 75 ABI_MALLOC(class_names,(3)) 76 class_names(1) = "1+" 77 class_names(2) = "3+" 78 class_names(3) = "2+" 79 80 ! List of irreducible representations. 81 ABI_MALLOC(Irr, (3)) 82 Irr(1)%name = "A1" 83 Irr(1)%dim = 1 84 Irr(1)%nsym = 6 85 ABI_MALLOC(Irr(1)%mat, (1,1,6)) 86 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 87 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 88 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 89 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 90 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 91 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 92 93 Irr(2)%name = "A2" 94 Irr(2)%dim = 1 95 Irr(2)%nsym = 6 96 ABI_MALLOC(Irr(2)%mat, (1,1,6)) 97 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 98 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 99 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 100 Irr(2)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 101 Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 102 Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 103 104 Irr(3)%name = "E" 105 Irr(3)%dim = 2 106 Irr(3)%nsym = 6 107 ABI_MALLOC(Irr(3)%mat, (2,2,6)) 108 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0, 0.0, 0.0, 1.0/), (/2, 2/) ) 109 Irr(3)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j, 0*j, 0*j, -0.5-0.86603*j/), (/2, 2/) ) 110 Irr(3)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j, 0*j, 0*j, -0.5+0.86603*j/), (/2, 2/) ) 111 Irr(3)%mat(:,:,4) = RESHAPE( (/0.0, 1.0, 1.0, 0.0/), (/2, 2/) ) 112 Irr(3)%mat(:,:,5) = RESHAPE( (/0*j, -0.5+0.86603*j, -0.5-0.86603*j, 0*j/), (/2, 2/) ) 113 Irr(3)%mat(:,:,6) = RESHAPE( (/0*j, -0.5-0.86603*j, -0.5+0.86603*j, 0*j/), (/2, 2/) ) 114 115 RETURN 116 if (.FALSE.) write(std_out,*) j 117 end subroutine ptg_D3