mirror of https://gitlab.com/QEF/q-e.git
43 lines
1.0 KiB
Fortran
43 lines
1.0 KiB
Fortran
!
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! Copyright (C) 2002-2009 Quantum ESPRESSO 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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SUBROUTINE engine_to_path_pos(index)
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!-----------------------------------------------------------------------------
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!
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!
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USE kinds, ONLY : DP
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!
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USE path_input_parameters_module, ONLY : input_images
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!
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USE path_input_parameters_module, ONLY : nat, alat
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!
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!
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USE path_input_parameters_module, ONLY : pos
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USE ions_base, ONLY : tau
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!
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: index
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!
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! set_my_tau
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! il tau e gia in units di pw
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!
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if(.not.allocated(pos)) allocate(pos(3*nat,input_images))
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pos(:,index) = 0.0_dp
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!
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! ... note that this positions array is in Bohr
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!
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pos(1:3*nat,index) = reshape( tau, (/ 3 * nat /) ) * alat
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!
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RETURN
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!
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END SUBROUTINE engine_to_path_pos
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!
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