TABLE OF CONTENTS
ABINIT/ptg_S4 [ Functions ]
NAME
ptg_S4
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 S4 (-4) 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_S4 36 contains 37 !!** 38 39 40 41 subroutine ptg_S4 (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 = 4 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 63 ! Number of classes and corresponding indices 64 nclass = 4 65 ABI_MALLOC(class_ids, (2,nclass)) 66 class_ids(1,1) = 1 67 class_ids(2,1) = 1 68 class_ids(1,2) = 2 69 class_ids(2,2) = 2 70 class_ids(1,3) = 3 71 class_ids(2,3) = 3 72 class_ids(1,4) = 4 73 class_ids(2,4) = 4 74 75 ABI_MALLOC(class_names,(4)) 76 class_names(1) = "1+" 77 class_names(2) = "2+" 78 class_names(3) = "-4+" 79 class_names(4) = "-4+" 80 81 ! List of irreducible representations. 82 ABI_MALLOC(Irr, (4)) 83 Irr(1)%name = "A" 84 Irr(1)%dim = 1 85 Irr(1)%nsym = 4 86 ABI_MALLOC(Irr(1)%mat, (1,1,4)) 87 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 88 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 89 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 90 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 91 92 Irr(2)%name = "B" 93 Irr(2)%dim = 1 94 Irr(2)%nsym = 4 95 ABI_MALLOC(Irr(2)%mat, (1,1,4)) 96 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 97 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 98 Irr(2)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 99 Irr(2)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 100 101 Irr(3)%name = "E1" 102 Irr(3)%dim = 1 103 Irr(3)%nsym = 4 104 ABI_MALLOC(Irr(3)%mat, (1,1,4)) 105 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 106 Irr(3)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 107 Irr(3)%mat(:,:,3) = RESHAPE( (/1*j/), (/1, 1/) ) 108 Irr(3)%mat(:,:,4) = RESHAPE( (/-1*j/), (/1, 1/) ) 109 110 Irr(4)%name = "E2" 111 Irr(4)%dim = 1 112 Irr(4)%nsym = 4 113 ABI_MALLOC(Irr(4)%mat, (1,1,4)) 114 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 115 Irr(4)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 116 Irr(4)%mat(:,:,3) = RESHAPE( (/-1*j/), (/1, 1/) ) 117 Irr(4)%mat(:,:,4) = RESHAPE( (/1*j/), (/1, 1/) ) 118 119 RETURN 120 if (.FALSE.) write(std_out,*) j 121 end subroutine ptg_S4