2003-01-20 05:58:50 +08:00
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!
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! Copyright (C) 2001 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!--------------------------------------------------------------------
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2004-01-07 00:53:55 +08:00
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subroutine iweights (nks, wk, nbnd, nelec, et, Ef, wg)
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2003-01-20 05:58:50 +08:00
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!--------------------------------------------------------------------
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! calculates weights for semiconductors and insulators
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! (bands are either empty or filled)
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2004-01-07 00:53:55 +08:00
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! On output, Ef is the highest occupied Kohn-Sham level
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2004-01-23 23:08:03 +08:00
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USE kinds
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2004-04-19 16:13:28 +08:00
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USE noncollin_module, ONLY: noncolin
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2003-02-08 00:04:36 +08:00
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implicit none
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2003-01-20 05:58:50 +08:00
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!
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2003-02-08 00:04:36 +08:00
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integer :: nks, nbnd
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2004-01-07 00:53:55 +08:00
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real(kind=DP), intent(IN ) :: wk (nks), et(nbnd, nks), nelec
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real(kind=DP), intent(OUT) :: wg (nbnd, nks), Ef
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2004-04-19 16:13:28 +08:00
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real(kind=DP) :: degspin
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2003-02-08 00:04:36 +08:00
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integer :: kpoint, ibnd
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2003-01-20 05:58:50 +08:00
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2004-04-19 16:13:28 +08:00
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degspin=2.d0
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if (noncolin) degspin=1.d0
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2004-01-07 00:53:55 +08:00
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Ef = - 1.0e+20
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2003-02-08 00:04:36 +08:00
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do kpoint = 1, nks
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do ibnd = 1, nbnd
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2004-01-07 00:53:55 +08:00
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if (ibnd <= nint (nelec) / degspin) then
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2003-02-08 00:04:36 +08:00
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wg (ibnd, kpoint) = wk (kpoint)
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2004-01-07 00:53:55 +08:00
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Ef = MAX (Ef, et (ibnd, kpoint) )
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2003-02-08 00:04:36 +08:00
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else
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wg (ibnd, kpoint) = 0.d0
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2003-01-20 05:58:50 +08:00
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endif
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enddo
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enddo
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2004-01-07 00:53:55 +08:00
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#ifdef __PARA
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!
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! find max across pools
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!
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call poolextreme (Ef, + 1)
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#endif
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2003-02-08 00:04:36 +08:00
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return
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2003-01-20 05:58:50 +08:00
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end subroutine iweights
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