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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6336 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2010-01-31 16:33:17 +00:00
parent 6c008beb71
commit 2d66c484e6
1 changed files with 96 additions and 32 deletions
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128
PP/pw2wannier90.f90
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@ -1704,165 +1704,229 @@ subroutine write_parity
num_G = 0
do igv=1,npw
! 0-th Order
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! 1
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! 1
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
! 1st Order
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! y
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! y
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! z
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
! 2nd Order
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^2
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! xz
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! xz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xz
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! y^2
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! y^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! yz
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! yz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! yz
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! yz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 2.d0 .le. eps6) ) then ! z^2
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 2.d0 .le. eps6) ) then ! z^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
! 3rd Order
if ( (abs(g_abc(1,igv) - 3.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^3
if ( (abs(g_abc(1,igv) - 3.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^3
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^2y
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^2y
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^2y
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^2y
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! x^2z
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! x^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! x^2z
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! x^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy^2
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy^2
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) + 2.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! xyz
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! xyz
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 2.d0 .le. eps6) ) then ! xz^2
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 2.d0 .le. eps6) ) then ! xz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 2.d0 .le. eps6) ) then ! xz^2
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) + 2.d0 .le. eps6) ) then ! xz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 3.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! y^3
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 3.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! y^3
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! y^2z
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! y^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! y^2z
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! y^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 2.d0 .le. eps6) ) then ! yz^2
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 2.d0 .le. eps6) ) then ! yz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 2.d0 .le. eps6) ) then ! yz^2
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and.&
(abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) + 2.d0 .le. eps6) ) then ! yz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 3.d0 .le. eps6) ) then ! z^3
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. &
(abs(g_abc(3,igv)) - 3.d0 .le. eps6) ) then ! z^3
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle