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readdyn.f90
Go to the documentation of this file.
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! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
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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
readdyn
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use
modmain
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use
modphonon
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implicit none
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! local variables
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logical
exist
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integer
iq,is,js,ia,ja
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integer
ip,jp,i,j
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real
(8) a,b
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character(256)
fext
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do
iq=1,
nqpt
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i=0
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do
is=1,
nspecies
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do
ia=1,
natoms
(is)
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do
ip=1,3
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i=i+1
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call
dynfext
(iq,is,ia,ip,fext)
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inquire
(file=
'DYN'
//trim(fext),exist=exist)
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if
(.not.exist)
then
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write
(*,*)
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write
(*,
'("Error(readdyn): file not found :")'
)
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write
(*,
'(A)'
)
' DYN'
//trim(fext)
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write
(*,*)
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stop
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end if
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open
(50,file=
'DYN'
//trim(fext),status=
'OLD'
,form=
'FORMATTED'
)
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j=0
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do
js=1,
nspecies
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do
ja=1,
natoms
(js)
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do
jp=1,3
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j=j+1
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read
(50,*) a,b
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dynq
(i,j,iq)=cmplx(a,b,8)
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end do
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end do
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end do
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close
(50)
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end do
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! end loops over atoms and species
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end do
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end do
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! symmetrise the dynamical matrix
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call
dynsym
(
vql
(:,iq),
dynq
(:,:,iq))
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! end loop over q-vectors
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end do
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end subroutine
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dynfext
subroutine dynfext(iq, is, ia, ip, fext)
Definition
dynfext.f90:7
dynsym
subroutine dynsym(vpl, dq)
Definition
dynsym.f90:7
modmain
Definition
modmain.f90:6
modmain::natoms
integer, dimension(maxspecies) natoms
Definition
modmain.f90:36
modmain::nqpt
integer nqpt
Definition
modmain.f90:525
modmain::vql
real(8), dimension(:,:), allocatable vql
Definition
modmain.f90:545
modmain::nspecies
integer nspecies
Definition
modmain.f90:34
modphonon
Definition
modphonon.f90:6
modphonon::dynq
complex(8), dimension(:,:,:), allocatable dynq
Definition
modphonon.f90:27
readdyn
subroutine readdyn
Definition
readdyn.f90:7
readdyn.f90
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