TABLE OF CONTENTS
ABINIT/kptfine_av [ Functions ]
NAME
kptfine_av
FUNCTION
This routine compute the k-points of a fine grid that are around a define k-point of a coarse mesh.
COPYRIGHT
Copyright (C) 1999-2018 ABINIT group (SP) 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 .
INPUTS
center(3) = the point of the coarse mesh around which you want know which
k-points of the fine mesh belong to.
qptrlatt(3,3) = qptrlatt of the considered calculation (this is obtained
from the input variable ngqpt and shiftq.
kpt_fine(3,nkpt_fine) = this table contain all the k-points of the fine grid
in the full BZ (no sym op. allowed) and is read from the header
of the dense WF file.
nkpt_fine = number of k-points of the fine grid read from the header of the
dense WF file.
OUTPUT
kpt_fine_sub(nkpt_sub) = k-points of the fine grid that are around center(3)
nkpt_sub = number of k-points of the fine grid that are around center(3)
wgt_sub(nkpt_sub) = weight of the k-points of the fine grid that are around
center(3).
PARENTS
eig2stern,eig2tot
CHILDREN
SOURCE
40 #if defined HAVE_CONFIG_H 41 #include "config.h" 42 #endif 43 44 #include "abi_common.h" 45 46 subroutine kptfine_av(center,qptrlatt,kpt_fine,nkpt_fine,kpt_fine_sub,& 47 & nkpt_sub,wgt_sub) 48 49 use defs_basis 50 use m_profiling_abi 51 use m_xmpi 52 use m_errors 53 54 !This section has been created automatically by the script Abilint (TD). 55 !Do not modify the following lines by hand. 56 #undef ABI_FUNC 57 #define ABI_FUNC 'kptfine_av' 58 !End of the abilint section 59 60 implicit none 61 62 !Arguments ------------------------------------ 63 !scalars 64 integer,intent(in) :: nkpt_fine 65 integer,intent(out) :: nkpt_sub 66 !arrays 67 integer,intent(in) :: qptrlatt(3,3) 68 real(dp),intent(in) :: kpt_fine(3,nkpt_fine) 69 real(dp),intent(in) :: center(3) 70 integer,pointer :: kpt_fine_sub(:) 71 real(dp),pointer :: wgt_sub(:) 72 73 !Local variables------------------------------- 74 !scalars 75 integer :: ikpt,aa,bb,cc 76 integer :: ii,jj 77 !arrays 78 real(dp) :: center_ref(3) 79 real(dp) :: kpt_fine_ref(3) 80 real(dp) :: kpt_tmp(3),kpt_tmp2(3) 81 integer,allocatable :: kpt_fine_sub_tmp(:) 82 real(dp),allocatable :: wgt_sub_tmp(:) 83 logical :: found(3) 84 85 ! ************************************************************************* 86 87 ABI_ALLOCATE(kpt_fine_sub_tmp,(nkpt_fine)) 88 ABI_ALLOCATE(wgt_sub_tmp,(nkpt_fine)) 89 90 !It is easier to work in real space using the qptrlatt matrices because in this 91 !referential any k-points sampling will be cast into an orthorhombic shape. 92 !In that space we can simply take all k-points of the fine grid that between 93 !center_ref-0.5 and center_ref+0.5 94 95 center_ref = MATMUL(qptrlatt,center) 96 97 !When considering points center(3) that lying close or on a BZ edge we need to 98 !take the k-points of the fine grid taking into account unklamp vectors. This 99 !is done with the aa, bb and cc loops. 100 101 ii = 1 102 do ikpt=1,nkpt_fine 103 kpt_tmp = kpt_fine(:,ikpt) 104 do aa=-1,1 105 kpt_tmp2(1) = kpt_tmp(1)+aa 106 do bb=-1,1 107 kpt_tmp2(2) = kpt_tmp(2)+bb 108 do cc=-1,1 109 kpt_tmp2(3) = kpt_tmp(3)+cc 110 kpt_fine_ref = MATMUL(qptrlatt,kpt_tmp2) 111 if((kpt_fine_ref(1)>=center_ref(1)-0.5-tol8).and.& 112 & (kpt_fine_ref(1)<=center_ref(1)+0.5+tol8)) then 113 if((kpt_fine_ref(2)>=center_ref(2)-0.5-tol8).and.& 114 & (kpt_fine_ref(2)<=center_ref(2)+0.5+tol8)) then 115 if((kpt_fine_ref(3)>=center_ref(3)-0.5-tol8).and.& 116 & (kpt_fine_ref(3)<=center_ref(3)+0.5+tol8)) then 117 kpt_fine_sub_tmp(ii) = ikpt 118 ii = ii +1 119 end if 120 end if 121 end if 122 end do 123 end do 124 end do 125 end do 126 127 nkpt_sub = ii-1 128 ABI_ALLOCATE(kpt_fine_sub,(nkpt_sub)) 129 ABI_ALLOCATE(wgt_sub,(nkpt_sub)) 130 131 do jj=1,nkpt_sub 132 kpt_fine_sub(jj) = kpt_fine_sub_tmp(jj) 133 end do 134 135 !We then compute a weight function. This weight function is simply a 136 !rectangular weight function that take the value 1 for k-points of the fine 137 !grid inside the cube, 0.5 for k-points that are lying on one face of the cube, 138 !0.25 for k-points that are lying on an edge of the cube and 0.125 for k-points 139 !that are lying on a peak of the cube. 140 141 wgt_sub(:) = 1.0 142 143 do ikpt=1,nkpt_sub 144 found(:) = .True. 145 kpt_tmp = kpt_fine(:,kpt_fine_sub(ikpt)) 146 do aa=-1,1 147 kpt_tmp2(1) = kpt_tmp(1)+aa 148 do bb=-1,1 149 kpt_tmp2(2) = kpt_tmp(2)+bb 150 do cc=-1,1 151 kpt_tmp2(3) = kpt_tmp(3)+cc 152 kpt_fine_ref = MATMUL(qptrlatt,kpt_tmp2) 153 if((ABS(kpt_fine_ref(1)-center_ref(1)-0.5)< tol8) .or.& 154 & (ABS(kpt_fine_ref(1)-center_ref(1)+0.5) < tol8)) then 155 if(found(1)) then 156 wgt_sub(ikpt) = wgt_sub(ikpt)*0.5 157 found(1) = .False. 158 end if 159 end if 160 if((ABS(kpt_fine_ref(2)-center_ref(2)-0.5) < tol8) .or.& 161 & (ABS(kpt_fine_ref(2)-center_ref(2)+0.5) < tol8)) then 162 if(found(2)) then 163 wgt_sub(ikpt) = wgt_sub(ikpt)*0.5 164 found(2) = .False. 165 end if 166 end if 167 if((ABS(kpt_fine_ref(3)-center_ref(3)-0.5)< tol8) .or.& 168 & (ABS(kpt_fine_ref(3)-center_ref(3)+0.5) < tol8)) then 169 if(found(3)) then 170 wgt_sub(ikpt) = wgt_sub(ikpt)*0.5 171 found(3) = .False. 172 end if 173 end if 174 end do 175 end do 176 end do 177 end do 178 179 ABI_DEALLOCATE(kpt_fine_sub_tmp) 180 ABI_DEALLOCATE(wgt_sub_tmp) 181 182 end subroutine kptfine_av