TABLE OF CONTENTS
ABINIT/ptg_C2h [ Functions ]
NAME
ptg_C2h
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 C2h (2/m) 33 34 #if defined HAVE_CONFIG_H 35 #include "config.h" 36 #endif 37 38 #include "abi_common.h" 39 40 41 module m_ptg_C2h 42 contains 43 !!** 44 45 46 47 subroutine ptg_C2h (nsym,nclass,sym,class_ids,class_names,Irr) 48 use defs_basis 49 use m_abicore 50 use m_defs_ptgroups, only : irrep_t 51 52 !This section has been created automatically by the script Abilint (TD). 53 !Do not modify the following lines by hand. 54 #undef ABI_FUNC 55 #define ABI_FUNC 'ptg_C2h' 56 !End of the abilint section 57 58 implicit none 59 !Arguments ------------------------------------ 60 integer,intent(out) :: nclass,nsym 61 !arrays 62 integer,allocatable,intent(out) :: sym(:,:,:), class_ids(:,:) 63 character(len=5),allocatable,intent(out) :: class_names(:) 64 type(irrep_t),allocatable,intent(out) :: Irr(:) 65 !Local variables------------------------------- 66 complex(dpc) :: j=(0.0_dp,1.0_dp) 67 ! ******************************************************************************** 68 ! List of symmetries packed in classes 69 nsym = 4 70 ABI_MALLOC(sym, (3,3,nsym)) 71 sym(:,:,1) = RESHAPE( (/1, 0, 0, 0, 1, 0, 0, 0, 1/) ,(/3,3/) ) 72 sym(:,:,2) = RESHAPE( (/-1, 0, 0, 0, 1, 0, 0, 0, -1/) ,(/3,3/) ) 73 sym(:,:,3) = RESHAPE( (/-1, 0, 0, 0, -1, 0, 0, 0, -1/) ,(/3,3/) ) 74 sym(:,:,4) = RESHAPE( (/1, 0, 0, 0, -1, 0, 0, 0, 1/) ,(/3,3/) ) 75 76 ! Number of classes and corresponding indeces 77 nclass = 4 78 ABI_MALLOC(class_ids, (2,nclass)) 79 class_ids(1,1) = 1 80 class_ids(2,1) = 1 81 class_ids(1,2) = 2 82 class_ids(2,2) = 2 83 class_ids(1,3) = 3 84 class_ids(2,3) = 3 85 class_ids(1,4) = 4 86 class_ids(2,4) = 4 87 88 ABI_MALLOC(class_names,(4)) 89 class_names(1) = "1+" 90 class_names(2) = "2+" 91 class_names(3) = "-2-" 92 class_names(4) = "-2+" 93 94 ! List of irreducible representations. 95 ABI_DT_MALLOC(Irr, (4)) 96 Irr(1)%name = "Ag" 97 Irr(1)%dim = 1 98 Irr(1)%nsym = 4 99 ABI_MALLOC(Irr(1)%mat, (1,1,4)) 100 Irr(1)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 101 Irr(1)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 102 Irr(1)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 103 Irr(1)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 104 105 Irr(2)%name = "Au" 106 Irr(2)%dim = 1 107 Irr(2)%nsym = 4 108 ABI_MALLOC(Irr(2)%mat, (1,1,4)) 109 Irr(2)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 110 Irr(2)%mat(:,:,2) = RESHAPE( (/1.0/), (/1, 1/) ) 111 Irr(2)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 112 Irr(2)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 113 114 Irr(3)%name = "Bg" 115 Irr(3)%dim = 1 116 Irr(3)%nsym = 4 117 ABI_MALLOC(Irr(3)%mat, (1,1,4)) 118 Irr(3)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 119 Irr(3)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 120 Irr(3)%mat(:,:,3) = RESHAPE( (/1.0/), (/1, 1/) ) 121 Irr(3)%mat(:,:,4) = RESHAPE( (/-1.0/), (/1, 1/) ) 122 123 Irr(4)%name = "Bu" 124 Irr(4)%dim = 1 125 Irr(4)%nsym = 4 126 ABI_MALLOC(Irr(4)%mat, (1,1,4)) 127 Irr(4)%mat(:,:,1) = RESHAPE( (/1.0/), (/1, 1/) ) 128 Irr(4)%mat(:,:,2) = RESHAPE( (/-1.0/), (/1, 1/) ) 129 Irr(4)%mat(:,:,3) = RESHAPE( (/-1.0/), (/1, 1/) ) 130 Irr(4)%mat(:,:,4) = RESHAPE( (/1.0/), (/1, 1/) ) 131 132 RETURN 133 if (.FALSE.) write(std_out,*) j 134 end subroutine ptg_C2h