mirror of https://gitlab.com/QEF/q-e.git
87 lines
2.7 KiB
Fortran
87 lines
2.7 KiB
Fortran
!
|
|
! Copyright (C) 2017 Quantum ESPRESSO group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!----------------------------------------------------------------------
|
|
PROGRAM ibrav2cell
|
|
!----------------------------------------------------------------------
|
|
!
|
|
USE Kinds, ONLY : DP
|
|
USE constants, ONLY : pi
|
|
!
|
|
IMPLICIT NONE
|
|
INTEGER :: ibrav
|
|
REAL(DP) :: celldm(6), angle(3)
|
|
!
|
|
REAL(DP) :: at(3,3), omega, R(3,3)
|
|
REAL(DP),PARAMETER :: grad_to_rad = pi/180
|
|
!
|
|
NAMELIST /system/ ibrav, celldm, angle
|
|
WRITE(*,*) "This code reads a &system/ namelist from standard input"
|
|
WRITE(*,*) "containing only ibrav and celldm(1..6) as in INPUT_PW,"
|
|
WRITE(*,*) "and optionally, three angles as angle(1..3) (in degrees)."
|
|
WRITE(*,*) "If you specify the three angles, the cell will be rotated "
|
|
WRITE(*,*) "accordingly around the three cartesian axis"
|
|
READ(*,system)
|
|
CALL latgen( ibrav, celldm, at(:,1), at(:,2), at(:,3), omega )
|
|
!
|
|
IF (ANY(angle/=0._dp)) THEN
|
|
R = rot(angle(1)*grad_to_rad, angle(2)*grad_to_rad, angle(3)*grad_to_rad)
|
|
at = matmul(R,at)
|
|
ENDIF
|
|
|
|
! at=at/celldm(1)
|
|
! CALL recips(at(:,1), at(:,2), at(:,3), bg(:,1), bg(:,2), bg(:,3))
|
|
WRITE(*,'(a)') "Unit cell (bohr):"
|
|
WRITE(*,'(3f25.15)') at(:,1)
|
|
WRITE(*,'(3f25.15)') at(:,2)
|
|
WRITE(*,'(3f25.15)') at(:,3)
|
|
at=at/celldm(1)
|
|
WRITE(*,'(a,f12.6,a)') "Unit cell in units of alat (=", celldm(1)," bohr):"
|
|
WRITE(*,'(3f15.8)') at(:,1)
|
|
WRITE(*,'(3f15.8)') at(:,2)
|
|
WRITE(*,'(3f15.8)') at(:,3)
|
|
!WRITE(*,'(a,es24.15)') "Volume (bohr^3):", omega
|
|
!
|
|
CONTAINS
|
|
function rotx (theta) RESULT(R)
|
|
IMPLICIT NONE
|
|
REAL(DP),INTENT(in) :: theta
|
|
REAL(DP) :: R(3,3)
|
|
R(:,1) = (/ 1._dp, 0._dp, 0._dp/)
|
|
R(:,2) = (/ 0._dp, cos(theta), -sin(theta) /)
|
|
R(:,3) = (/ 0._dp, sin(theta), cos(theta) /)
|
|
endfunction
|
|
function roty (theta) RESULT(R)
|
|
IMPLICIT NONE
|
|
REAL(DP),INTENT(in) :: theta
|
|
REAL(DP) :: R(3,3)
|
|
R(:,1) = (/ cos(theta), 0._dp, sin(theta) /)
|
|
R(:,2) = (/ 0._dp,1._dp,0._dp/)
|
|
R(:,3) = (/ -sin(theta), 0._dp, cos(theta)/)
|
|
endfunction
|
|
function rotz (theta) RESULT(R)
|
|
IMPLICIT NONE
|
|
REAL(DP),INTENT(in) :: theta
|
|
REAL(DP) :: R(3,3)
|
|
R(:,1) = (/cos(theta),-sin(theta), 0._dp /)
|
|
R(:,2) = (/sin(theta), cos(theta), 0._dp /)
|
|
R(:,3) = (/0._dp,0._dp,1._dp /)
|
|
endfunction
|
|
function rot(alpha,beta,gamma) RESULT(R)
|
|
IMPLICIT NONE
|
|
REAL(DP),INTENT(in) :: alpha,beta,gamma
|
|
REAL(DP) :: R(3,3)
|
|
R = matmul(matmul(rotx(alpha),roty(beta)), rotz(gamma))
|
|
endfunction
|
|
|
|
END PROGRAM ibrav2cell
|
|
!----------------------------------------------------------------------
|
|
|
|
|
|
|
|
|