TABLE OF CONTENTS
ABINIT/ptg_C3h [ Functions ]
NAME
ptg_C3h
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 C3h (-6) 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_C3h 36 contains 37 !!** 38 39 40 41 subroutine ptg_C3h (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( (/1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 62 sym(:,:,5) = RESHAPE( (/0, 1, 0, -1, -1, 0, 0, 0, -1/) ,(/3,3/) ) 63 sym(:,:,6) = RESHAPE( (/-1, -1, 0, 1, 0, 0, 0, 0, -1/) ,(/3,3/) ) 64 65 ! Number of classes and corresponding indices 66 nclass = 6 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) = 2 72 class_ids(1,3) = 3 73 class_ids(2,3) = 3 74 class_ids(1,4) = 4 75 class_ids(2,4) = 4 76 class_ids(1,5) = 5 77 class_ids(2,5) = 5 78 class_ids(1,6) = 6 79 class_ids(2,6) = 6 80 81 ABI_MALLOC(class_names,(6)) 82 class_names(1) = "1+" 83 class_names(2) = "3+" 84 class_names(3) = "3+" 85 class_names(4) = "-2+" 86 class_names(5) = "-6+" 87 class_names(6) = "-6+" 88 89 ! List of irreducible representations. 90 ABI_MALLOC(Irr, (6)) 91 Irr(1)%name = "A'" 92 Irr(1)%dim = 1 93 Irr(1)%nsym = 6 94 ABI_MALLOC(Irr(1)%mat, (1,1,6)) 95 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 96 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 97 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 98 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 99 Irr(1)%mat(:,:,5) = RESHAPE( (/1.0/), (/1, 1/) ) 100 Irr(1)%mat(:,:,6) = RESHAPE( (/1.0/), (/1, 1/) ) 101 102 Irr(2)%name = "A''" 103 Irr(2)%dim = 1 104 Irr(2)%nsym = 6 105 ABI_MALLOC(Irr(2)%mat, (1,1,6)) 106 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 107 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 108 Irr(2)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 109 Irr(2)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 110 Irr(2)%mat(:,:,5) = RESHAPE( (/-1.0/), (/1, 1/) ) 111 Irr(2)%mat(:,:,6) = RESHAPE( (/-1.0/), (/1, 1/) ) 112 113 Irr(3)%name = "E'1" 114 Irr(3)%dim = 1 115 Irr(3)%nsym = 6 116 ABI_MALLOC(Irr(3)%mat, (1,1,6)) 117 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 118 Irr(3)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 119 Irr(3)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 120 Irr(3)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 121 Irr(3)%mat(:,:,5) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 122 Irr(3)%mat(:,:,6) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 123 124 Irr(4)%name = "E''1" 125 Irr(4)%dim = 1 126 Irr(4)%nsym = 6 127 ABI_MALLOC(Irr(4)%mat, (1,1,6)) 128 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 129 Irr(4)%mat(:,:,2) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 130 Irr(4)%mat(:,:,3) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 131 Irr(4)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 132 Irr(4)%mat(:,:,5) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 133 Irr(4)%mat(:,:,6) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 134 135 Irr(5)%name = "E'2" 136 Irr(5)%dim = 1 137 Irr(5)%nsym = 6 138 ABI_MALLOC(Irr(5)%mat, (1,1,6)) 139 Irr(5)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 140 Irr(5)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 141 Irr(5)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 142 Irr(5)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 143 Irr(5)%mat(:,:,5) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 144 Irr(5)%mat(:,:,6) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 145 146 Irr(6)%name = "E''2" 147 Irr(6)%dim = 1 148 Irr(6)%nsym = 6 149 ABI_MALLOC(Irr(6)%mat, (1,1,6)) 150 Irr(6)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 151 Irr(6)%mat(:,:,2) = RESHAPE( (/-0.5-0.86603*j/), (/1, 1/) ) 152 Irr(6)%mat(:,:,3) = RESHAPE( (/-0.5+0.86603*j/), (/1, 1/) ) 153 Irr(6)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 154 Irr(6)%mat(:,:,5) = RESHAPE( (/0.5+0.86603*j/), (/1, 1/) ) 155 Irr(6)%mat(:,:,6) = RESHAPE( (/0.5-0.86603*j/), (/1, 1/) ) 156 157 RETURN 158 if (.FALSE.) write(std_out,*) j 159 end subroutine ptg_C3h