The Elk Code
energyulr.f90
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! Copyright (C) 2025 Wenhan Chen, J. K. Dewhurst and S. Sharma.
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! This file is distributed under the terms of the GNU General Public License.
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! See the file COPYING for license details.
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subroutine
energyulr
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use
modmain
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use
modulr
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implicit none
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!---------------------------------------------!
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! sum of occupied valence eigenvalues !
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!---------------------------------------------!
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evalsmv
=sum(
occulr
(1:
nstulr
,1:
nkpt0
)*
evalu
(1:
nstulr
,1:
nkpt0
))
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! normalise to the unit cell
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evalsmv
=
evalsmv
/(
nkpa
*
nkpt0
)
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end subroutine
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modulr::nstulr
integer nstulr
Definition:
modulr.f90:97
modulr::nkpt0
integer nkpt0
Definition:
modulr.f90:18
modmain
Definition:
modmain.f90:6
modulr::occulr
real(8), dimension(:,:), allocatable occulr
Definition:
modulr.f90:101
modulr
Definition:
modulr.f90:6
modulr::nkpa
integer nkpa
Definition:
modulr.f90:24
modulr::evalu
real(8), dimension(:,:), allocatable evalu
Definition:
modulr.f90:99
energyulr
subroutine energyulr
Definition:
energyulr.f90:7
modmain::evalsmv
real(8) evalsmv
Definition:
modmain.f90:949
energyulr.f90
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