mirror of https://gitlab.com/QEF/q-e.git
57 lines
2.0 KiB
Fortran
57 lines
2.0 KiB
Fortran
!
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! Copyright (C) 2017 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 cell2ibrav
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!----------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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!
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IMPLICIT NONE
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INTEGER :: ibrav, ios
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REAL(DP) :: celldm(6)
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!
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REAL(DP) :: a(3,3), omega, e(3,3), alat
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INTEGER, EXTERNAL :: at2ibrav
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!
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WRITE(*, '("Enter the lattice vectors (one per line)")')
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READ(*,*) a(:,1)
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READ(*,*) a(:,2)
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READ(*,*) a(:,3)
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WRITE(*, '(a)') "Enter alat (or 'x' to skip if axis are in bohr)"
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READ(*,*,iostat=ios) alat
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IF(ios/=0) alat=1._dp
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ibrav = at2ibrav (a(:,1), a(:,2), a(:,3))
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celldm = 0._dp
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CALL at2celldm (ibrav,alat,a(:,1), a(:,2), a(:,3),celldm)
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WRITE(*,'("ibrav = ",i6)') ibrav
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WRITE(*,'(" celldm(1) = ",f15.8)') celldm(1)
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IF( celldm(2) /= 0._dp) WRITE(*,'(" celldm(2) = ",f15.8)') celldm(2)
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IF( celldm(3) /= 0._dp) WRITE(*,'(" celldm(3) = ",f15.8)') celldm(3)
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IF( celldm(4) /= 0._dp) WRITE(*,'(" celldm(4) = ",f15.8)') celldm(4)
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IF( celldm(5) /= 0._dp) WRITE(*,'(" celldm(5) = ",f15.8)') celldm(5)
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IF( celldm(6) /= 0._dp) WRITE(*,'(" celldm(6) = ",f15.8)') celldm(6)
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!
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CALL latgen( ibrav, celldm, e(:,1), e(:,2), e(:,3), omega )
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WRITE(*, '("New lattice vectors in bohr:")')
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WRITE(*,'(3f15.8)') e(:,1)
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WRITE(*,'(3f15.8)') e(:,2)
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WRITE(*,'(3f15.8)') e(:,3)
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WRITE(*, '("New lattice vectors in old alat:")')
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WRITE(*,'(3f15.8)') e(:,1)/alat
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WRITE(*,'(3f15.8)') e(:,2)/alat
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WRITE(*,'(3f15.8)') e(:,3)/alat
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WRITE(*, '("New lattice vectors in new alat:")')
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WRITE(*,'(3f15.8)') e(:,1)/celldm(1)
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WRITE(*,'(3f15.8)') e(:,2)/celldm(1)
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WRITE(*,'(3f15.8)') e(:,3)/celldm(1)
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WRITE(*,'("Discrepancy old/new in bohr = ", f12.6)') DSQRT(SUM((a*alat-e)**2))
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!
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END PROGRAM cell2ibrav
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!----------------------------------------------------------------------
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