mirror of https://gitlab.com/QEF/q-e.git
95 lines
2.7 KiB
Fortran
95 lines
2.7 KiB
Fortran
!
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! Copyright (C) 2008 Simon Binnie
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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 casino2upf
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!---------------------------------------------------------------------
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!
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! Convert a pseudopotential written in CASINO tabulated
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! format to unified pseudopotential format
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USE casino_pp
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USE write_upf_v2_module, ONLY : write_upf_v2
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USE pseudo_types, ONLY : nullify_pseudo_upf, deallocate_pseudo_upf, &
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pseudo_upf
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IMPLICIT NONE
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!
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INTEGER, EXTERNAL :: find_free_unit
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!
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CHARACTER(len=256) :: pp_data
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CHARACTER(len=256) :: upf_file
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CHARACTER(len=256), ALLOCATABLE:: wavefile(:)
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INTEGER, ALLOCATABLE :: waveunit(:)
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INTEGER nofiles, i, ios, pp_unit
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TYPE(pseudo_upf) :: upf_out
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NAMELIST / inputpp / &
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pp_data, & !CASINO pp filename
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upf_file, & !output file
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tn_grid, & !.true. if Trail and Needs grid is used
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tn_prefac, &
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xmin, & !xmin for standard QE grid
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dx !dx for Trail and Needs and standard QE
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!grid
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pp_data= 'pp.data'
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upf_file= 'out.UPF'
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CALL nullify_pseudo_upf( upf_out )
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WRITE(0,*) 'CASINO2UPF Converter'
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READ(*,inputpp,iostat=ios)
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READ(*,*,iostat=ios) nofiles
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ALLOCATE(wavefile(nofiles), waveunit(nofiles))
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!Now read in the awfn file names and open the files
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DO i=1,nofiles
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READ(*,*,iostat=ios) wavefile(:)
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waveunit(i)=find_free_unit()
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OPEN(unit=waveunit(i),file=trim(wavefile(i)),&
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status='old',form='formatted', iostat=ios)
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IF (ios /= 0 ) THEN
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CALL errore ('casino2upf', 'cannot read file', trim(wavefile(i)))
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ENDIF
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ENDDO
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pp_unit=find_free_unit()
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OPEN(unit=pp_unit,file=trim(pp_data),status='old',form='formatted', iostat=ios)
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IF (ios /= 0 ) THEN
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CALL errore ('casino2upf', 'cannot read file', trim(wavefile(i)))
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ENDIF
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CALL read_casino(pp_unit,nofiles, waveunit)
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CLOSE (unit=pp_unit)
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DO i=1,nofiles
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CLOSE (waveunit(i))
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ENDDO
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DEALLOCATE( wavefile, waveunit )
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! convert variables read from CASINO format into those needed
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! by the upf format - add missing quantities
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CALL convert_casino(upf_out)
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PRINT '(''Output PP file in UPF format : '',a)', upf_file
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OPEN(unit=2,file=upf_file,status='unknown',form='formatted')
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CALL write_upf_v2(u=2,upf=upf_out)
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CLOSE(unit=2,status='keep')
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CALL deallocate_pseudo_upf( upf_out )
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STOP
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END PROGRAM casino2upf
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