mirror of https://gitlab.com/QEF/q-e.git
96 lines
2.9 KiB
Fortran
96 lines
2.9 KiB
Fortran
!
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! Copyright (C) 2011 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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PROGRAM upf2upf2
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!---------------------------------------------------------------------
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!
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! Convert a pseudopotential written in UPF v.1 format to UPF v.2 format
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!
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USE pseudo_types, ONLY : pseudo_upf, nullify_pseudo_upf, &
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deallocate_pseudo_upf
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USE radial_grids, ONLY: radial_grid_type, nullify_radial_grid
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USE read_upf_v1_module, ONLY : read_upf_v1
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USE write_upf_module, ONLY: write_upf
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!
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IMPLICIT NONE
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TYPE(pseudo_upf) :: upf
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TYPE (radial_grid_type), TARGET :: grid
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CHARACTER(len=256) filein, fileout
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INTEGER :: ios
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INTEGER, EXTERNAL :: atomic_number
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!
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CALL get_file ( filein )
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IF ( trim(filein) == ' ') &
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CALL errore ('upf2upf2', 'usage: upf2upf2 "file-to-be-converted"', 1)
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OPEN ( unit=1, file=filein, status = 'old', form='formatted', iostat=ios )
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IF ( ios /= 0) &
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CALL errore ('upf2upf2', 'file: '//trim(filein)//' not found', 2)
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!
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CALL nullify_pseudo_upf ( upf )
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CALL nullify_radial_grid ( grid )
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upf%grid => grid
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CALL read_upf_v1 (1, upf, grid, ios)
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IF ( ios /= 0) &
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CALL errore ('upf2upf2', 'file '//trim(filein)//' not UPF v.1', 3)
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!
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CLOSE (unit=1)
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!
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! convert a few variables
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!
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upf%nv = "2.0.1"
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IF ( .not. associated (upf%epseu) ) THEN
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ALLOCATE ( upf%epseu( upf%nwfc) )
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upf%epseu=0
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ENDIF
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ALLOCATE ( upf%nchi( upf%nwfc) )
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IF ( .not. associated(upf%nn) ) THEN
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upf%nchi=0
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ELSE
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upf%nchi=upf%nn(1:upf%nwfc)
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ENDIF
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ALLOCATE ( upf%rcut_chi( upf%nwfc ) )
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ALLOCATE ( upf%rcutus_chi( upf%nwfc ) )
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upf%rcut_chi=upf%rcut(1:upf%nwfc)
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upf%rcutus_chi=upf%rcutus(1:upf%nwfc)
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!
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upf%rmax = upf%r(upf%mesh)
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upf%zmesh = atomic_number( upf%psd )
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IF (upf%r(1) .GT. 1.d-16) THEN
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upf%dx = log(upf%rmax/upf%r(1))/(upf%mesh-1)
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upf%xmin = log(upf%r(1)*upf%zmesh )
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END IF
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IF ( upf%has_so) THEN
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upf%rel="full"
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ELSEIF ( upf%zmesh > 18 ) THEN
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upf%rel="scalar"
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ELSE
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upf%rel="no"
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ENDIF
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!
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! write to file
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!
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fileout=trim(filein)//'.UPF'
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PRINT '(''Output PP file in UPF format : '',a)', fileout
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!OPEN(unit=2,file=fileout,status='unknown',form='formatted')
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!
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CALL write_upf (FILENAME = fileout, UPF = upf, SCHEMA = 'v2')
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!
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CLOSE (unit=2)
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CALL deallocate_pseudo_upf ( upf )
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! ----------------------------------------------------------
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WRITE (6,"('Pseudopotential successfully written')")
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WRITE (6,"('Please review the content of the PP_INFO fields')")
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WRITE (6,"('*** Please TEST BEFORE USING !!! ***')")
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! ----------------------------------------------------------
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!
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STOP
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END PROGRAM upf2upf2
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