2020-02-03 23:46:12 +01:00
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program import_kconserv
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PROVIDE ezfio_filename
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call run
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end
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subroutine run
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use map_module
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implicit none
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BEGIN_DOC
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! read kconserv in physicists' notation order <ij|kl>
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! if kconserv(i,j,k)=l, then <ij|kl> is allowed by symmetry
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! NOTE: pyscf stores this internally in the order of chemists' notation (ik|jl)
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END_DOC
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integer :: iunit
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integer :: getunitandopen
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integer ::i,j,k,l
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integer, allocatable :: A(:,:,:)
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allocate(A(kpt_num,kpt_num,kpt_num))
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A = 0
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2020-02-17 23:16:46 +01:00
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iunit = getunitandopen('K.qp','r')
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2020-02-03 23:46:12 +01:00
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do
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read (iunit,*,end=10) i,j,k,l
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A(i,j,k) = l
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enddo
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10 continue
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close(iunit)
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call ezfio_set_nuclei_kconserv(A)
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call ezfio_set_nuclei_io_kconserv("Read")
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deallocate(A)
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end
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