TABLE OF CONTENTS
ABINIT/ptg_D2 [ Functions ]
NAME
ptg_D2
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 D2 (222) 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_D2 36 contains 37 !!** 38 39 40 41 42 subroutine ptg_D2 (nsym,nclass,sym,class_ids,class_names,Irr) 43 use defs_basis 44 use m_abicore 45 use m_defs_ptgroups, only : irrep_t 46 implicit none 47 !Arguments ------------------------------------ 48 integer,intent(out) :: nclass,nsym 49 !arrays 50 integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:) 51 character(len=5),allocatable,intent(out) :: class_names(:) 52 type(irrep_t),allocatable,intent(out) :: Irr(:) 53 !Local variables------------------------------- 54 complex(dpc) :: j=(0.0_dp,1.0_dp) 55 ! ******************************************************************************** 56 ! List of symmetries packed in classes 57 nsym = 4 58 ABI_MALLOC(sym, (3,3,nsym)) 59 sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 60 sym(:,:,2) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) ) 61 sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 62 sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 63 64 ! Number of classes and corresponding indices 65 nclass = 4 66 ABI_MALLOC(class_ids, (2,nclass)) 67 class_ids(1,1) = 1 68 class_ids(2,1) = 1 69 class_ids(1,2) = 2 70 class_ids(2,2) = 2 71 class_ids(1,3) = 3 72 class_ids(2,3) = 3 73 class_ids(1,4) = 4 74 class_ids(2,4) = 4 75 76 ABI_MALLOC(class_names,(4)) 77 class_names(1) = "1+" 78 class_names(2) = "2+" 79 class_names(3) = "2+" 80 class_names(4) = "2+" 81 82 ! List of irreducible representations. 83 ABI_MALLOC(Irr, (4)) 84 Irr(1)%name = "A" 85 Irr(1)%dim = 1 86 Irr(1)%nsym = 4 87 ABI_MALLOC(Irr(1)%mat, (1,1,4)) 88 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 89 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 90 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 91 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 92 93 Irr(2)%name = "B1" 94 Irr(2)%dim = 1 95 Irr(2)%nsym = 4 96 ABI_MALLOC(Irr(2)%mat, (1,1,4)) 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/) ) 101 102 Irr(3)%name = "B2" 103 Irr(3)%dim = 1 104 Irr(3)%nsym = 4 105 ABI_MALLOC(Irr(3)%mat, (1,1,4)) 106 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 107 Irr(3)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 108 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 109 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 110 111 Irr(4)%name = "B3" 112 Irr(4)%dim = 1 113 Irr(4)%nsym = 4 114 ABI_MALLOC(Irr(4)%mat, (1,1,4)) 115 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 116 Irr(4)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 117 Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 118 Irr(4)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 119 120 RETURN 121 if (.FALSE.) write(std_out,*) j 122 end subroutine ptg_D2