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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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commit
9a9e2cc049
@ -120,7 +120,9 @@ function qp()
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if [[ $? -eq 0 ]] ; then
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COMMAND='qp_$@'
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eval "$COMMAND" "${EZFIO_FILE}"
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result=$?
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unset COMMAND
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return $result
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else
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_qp_usage
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fi
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@ -2,6 +2,6 @@ program export_trexio_prog
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implicit none
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read_wf = .True.
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SOFT_TOUCH read_wf
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call export_trexio(.False.)
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call export_trexio(.False.,.False.)
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end
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@ -1,18 +1,28 @@
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subroutine export_trexio(update)
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subroutine export_trexio(update,full_path)
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use trexio
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implicit none
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BEGIN_DOC
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! Exports the wave function in TREXIO format
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END_DOC
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logical, intent(in) :: update
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logical, intent(in) :: update, full_path
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integer(trexio_t) :: f(N_states) ! TREXIO file handle
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integer(trexio_exit_code) :: rc
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integer :: k
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integer :: k, iunit
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double precision, allocatable :: factor(:)
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character*(256) :: filenames(N_states)
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character*(256) :: filenames(N_states), fp
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character :: rw
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integer, external :: getunitandopen
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if (full_path) then
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fp = trexio_filename
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call system('realpath '//trim(fp)//' > '//trim(fp)//'.tmp')
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iunit = getunitandopen(trim(fp)//'.tmp','r')
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read(iunit,'(A)') trexio_filename
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close(iunit, status='delete')
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endif
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filenames(1) = trexio_filename
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do k=2,N_states
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write(filenames(k),'(A,I3.3)') trim(trexio_filename)//'.', k-1
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@ -49,6 +59,8 @@ subroutine export_trexio(update)
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enddo
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call ezfio_set_trexio_trexio_file(trexio_filename)
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! ------------------------------------------------------------------------------
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! Electrons
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