TABLE OF CONTENTS
ABINIT/ptg_D2 [ Functions ]
NAME
ptg_D2
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 D2 (222) 33 34 #if defined HAVE_CONFIG_H 35 #include "config.h" 36 #endif 37 38 #include "abi_common.h" 39 40 subroutine ptg_D2 (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_D2' 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 = 4 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( (/-1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 67 sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 68 69 ! Number of classes and corresponding indeces 70 nclass = 4 71 ABI_MALLOC(class_ids, (2,nclass)) 72 class_ids(1,1) = 1 73 class_ids(2,1) = 1 74 class_ids(1,2) = 2 75 class_ids(2,2) = 2 76 class_ids(1,3) = 3 77 class_ids(2,3) = 3 78 class_ids(1,4) = 4 79 class_ids(2,4) = 4 80 81 ABI_MALLOC(class_names,(4)) 82 class_names(1) = "1+" 83 class_names(2) = "2+" 84 class_names(3) = "2+" 85 class_names(4) = "2+" 86 87 ! List of irreducible representations. 88 ABI_DT_MALLOC(Irr, (4)) 89 Irr(1)%name = "A" 90 Irr(1)%dim = 1 91 Irr(1)%nsym = 4 92 ABI_MALLOC(Irr(1)%mat, (1,1,4)) 93 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 94 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 95 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 96 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 97 98 Irr(2)%name = "B1" 99 Irr(2)%dim = 1 100 Irr(2)%nsym = 4 101 ABI_MALLOC(Irr(2)%mat, (1,1,4)) 102 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 103 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 104 Irr(2)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 105 Irr(2)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 106 107 Irr(3)%name = "B2" 108 Irr(3)%dim = 1 109 Irr(3)%nsym = 4 110 ABI_MALLOC(Irr(3)%mat, (1,1,4)) 111 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 112 Irr(3)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 113 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 114 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 115 116 Irr(4)%name = "B3" 117 Irr(4)%dim = 1 118 Irr(4)%nsym = 4 119 ABI_MALLOC(Irr(4)%mat, (1,1,4)) 120 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 121 Irr(4)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 122 Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 123 Irr(4)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 124 125 RETURN 126 if (.FALSE.) write(std_out,*) j 127 end subroutine ptg_D2