mirror of https://gitlab.com/QEF/q-e.git
95 lines
2.6 KiB
Fortran
95 lines
2.6 KiB
Fortran
!
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! Copyright (C) 2006 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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PROGRAM read_upf_tofile
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!---------------------------------------------------------------------
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!
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! This small program reads the pseudopotential in the Unified
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! Pseudopotential Format and writes three files
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! in a format which can be plotted. The files are:
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!
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! filewfc with the pseudo-wavefunctions
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! filebeta with the beta functions
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! filepot with the local potential, the valence and core charge.
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!
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!
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! PWSCF modules
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!
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!
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USE constants, ONLY : fpi
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USE pseudo_types
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USE upf_module
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USE radial_grids, ONLY : radial_grid_type, nullify_radial_grid
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!
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IMPLICIT NONE
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!
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INTEGER :: iunps, ierr
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!
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CHARACTER(30) :: file_pseudo
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!
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! Local variables
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!
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INTEGER :: ios, n, j
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TYPE (pseudo_upf) :: upf
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TYPE (radial_grid_type) :: grid
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!
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WRITE(6,'("Name of the upf file > ", $)')
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READ(5,'(a)') file_pseudo
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! nullify objects as soon as they are instantiated
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CALL nullify_pseudo_upf( upf )
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CALL nullify_radial_grid( grid )
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iunps=2
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OPEN(UNIT=iunps,FILE=file_pseudo,STATUS='old',FORM='formatted', &
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ERR=100, IOSTAT=ios)
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100 CALL errore('read_upf_tofile','open error on file '//file_pseudo,ios)
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CALL read_upf(upf, grid, ierr, unit=iunps)
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!
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IF (ierr /= 0) &
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CALL errore('read_upf_tofile','reading pseudo upf', abs(ierr))
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!
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CLOSE(iunps)
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!
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OPEN(UNIT=iunps,FILE='filewfc',STATUS='unknown',FORM='formatted', &
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ERR=200, IOSTAT=ios)
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200 CALL errore('read_upf_tofile','open error on file filewfc',abs(ios))
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DO n=1,upf%mesh
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WRITE(iunps,'(30f12.6)') upf%r(n), (upf%chi(n,j), j=1,upf%nwfc)
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ENDDO
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CLOSE(iunps)
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OPEN(UNIT=iunps,FILE='filebeta',STATUS='unknown',FORM='formatted', &
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ERR=300, IOSTAT=ios)
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300 CALL errore('read_upf_tofile','open error on file filebeta',abs(ios))
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DO n=1,upf%mesh
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WRITE(iunps,'(30f12.6)') upf%r(n), (upf%beta(n,j), j=1,upf%nbeta)
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ENDDO
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CLOSE(iunps)
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OPEN(UNIT=iunps,FILE='filepot',STATUS='unknown',FORM='formatted', &
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ERR=400, IOSTAT=ios)
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400 CALL errore('read_upf_tofile','open error on file filepot',abs(ios))
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DO n=1,upf%mesh
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WRITE(iunps,'(4f12.6)') upf%r(n), upf%vloc(n), &
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upf%rho_at(n), upf%rho_atc(n)*fpi*upf%r(n)**2
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ENDDO
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CLOSE(iunps)
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CALL deallocate_pseudo_upf( upf )
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END PROGRAM read_upf_tofile
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