mirror of https://gitlab.com/QEF/q-e.git
207 lines
6.1 KiB
Fortran
207 lines
6.1 KiB
Fortran
!
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! This file holds XSF (=Xcrysden Structure File) utilities.
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! Routines written by Tone Kokalj on Mon Jan 27 18:51:17 CET 2003
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!
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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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! this routine writes the crystal structure in XSF format
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! -------------------------------------------------------------------
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subroutine xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
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use parameters, only : DP
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implicit none
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integer :: nat, ityp (nat), ounit
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character(len=3) :: atm(*)
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real(kind=DP) :: alat, tau (3, nat), at (3, 3)
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! --
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integer :: i, j, n
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real(kind=DP) :: at1 (3, 3)
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! convert lattice vectors to ANGSTROM units ...
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do i=1,3
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do j=1,3
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at1(j,i) = at(j,i)*alat*0.529177d0
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enddo
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enddo
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write(ounit,*) 'CRYSTAL'
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write(ounit,*) 'PRIMVEC'
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write(ounit,'(2(3F15.9/),3f15.9)') at1
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write(ounit,*) 'PRIMCOORD'
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write(ounit,*) nat, 1
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do n=1,nat
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! positions are in Angstroms
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write(ounit,'(a3,3x,3f15.9)') atm(ityp(n)), &
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tau(1,n)*alat*0.529177d0, &
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tau(2,n)*alat*0.529177d0, &
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tau(3,n)*alat*0.529177d0
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enddo
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return
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end subroutine xsf_struct
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! -------------------------------------------------------------------
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! this routine writes the 3D scalar field (i.e. uniform mesh of points)
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! in XSF format using the FFT mesh (i.e. fast write)
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! -------------------------------------------------------------------
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subroutine xsf_fast_datagrid_3d &
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(rho, nr1, nr2, nr3, nrx1, nrx2, nrx3, at, alat, ounit)
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use parameters, only : DP
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implicit none
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integer :: nrx1, nrx2, nrx3, nr1, nr2, nr3, ounit
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real(kind=DP) :: alat, at (3, 3), rho(nrx1,nrx2,nrx3)
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! --
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integer :: i1, i2, i3, ix, iy, iz, count, i, ii, &
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ind_x(10), ind_y(10),ind_z(10)
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! XSF scalar-field header
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write(ounit,'(a)') 'BEGIN_BLOCK_DATAGRID_3D'
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write(ounit,'(a)') '3D_PWSCF'
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write(ounit,'(a)') 'DATAGRID_3D_UNKNOWN'
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! number of points in each direction
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write(ounit,*) nr1+1, nr2+1, nr3+1
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! origin
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write(ounit,'(3f10.6)') 0.0, 0.0, 0.0
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! 1st spanning (=lattice) vector
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write(ounit,'(3f10.6)') (0.529177d0*alat*at(i,1),i=1,3) ! in ANSTROMS
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! 2nd spanning (=lattice) vector
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write(ounit,'(3f10.6)') (0.529177d0*alat*at(i,2),i=1,3)
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! 3rd spanning (=lattice) vector
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write(ounit,'(3f10.6)') (0.529177d0*alat*at(i,3),i=1,3)
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count=0
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do i3=0,nr3
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!iz = mod(i3,nr3)
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iz = mod(i3,nr3) + 1
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do i2=0,nr2
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!iy = mod(i2,nr2)
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iy = mod(i2,nr2) + 1
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do i1=0,nr1
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!ix = mod(i1,nr1)
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ix = mod(i1,nr1) + 1
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!ii = (1+ix) + iy*nrx1 + iz*nrx1*nrx2
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if (count.lt.6) then
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count = count + 1
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!ind(count) = ii
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else
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write(ounit,'(6e13.5)') &
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(rho(ind_x(i),ind_y(i),ind_z(i)),i=1,6)
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count=1
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!ind(count) = ii
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endif
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ind_x(count) = ix
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ind_y(count) = iy
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ind_z(count) = iz
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enddo
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enddo
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enddo
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write(ounit,'(6e13.5:)') (rho(ind_x(i),ind_y(i),ind_z(i)),i=1,count)
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write(ounit,'(a)') 'END_DATAGRID_3D'
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write(ounit,'(a)') 'END_BLOCK_DATAGRID_3D'
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return
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end subroutine xsf_fast_datagrid_3d
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subroutine xsf_datagrid_2d (rho, nx, ny, m1, m2, x0, e1, e2, alat, ounit)
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use parameters, only : DP
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implicit none
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integer :: nx, ny, ounit
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real(kind=DP) :: m1, m2, alat, x0(3), e1(3), e2(3), rho(2, nx, ny)
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! --
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integer :: ix, iy, count, i, ind_x(10), ind_y(10)
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! XSF scalar-field header
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write(ounit,'(a)') 'BEGIN_BLOCK_DATAGRID_2D'
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write(ounit,'(a)') '2D_PWSCF'
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write(ounit,'(a)') 'DATAGRID_2D_UNKNOWN'
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! number of points in each direction
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write(ounit,*) nx, ny
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! origin
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write(ounit,'(3f10.6)') (0.529177d0*alat*x0(i),i=1,3) ! in ANSTROMS
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! 1st spanning (=lattice) vector
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write(ounit,'(3f10.6)') (0.529177d0*alat*e1(i)*m1,i=1,3) ! in ANSTROMS
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! 2nd spanning (=lattice) vector
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write(ounit,'(3f10.6)') (0.529177d0*alat*e2(i)*m2,i=1,3) ! in ANSTROMS
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count=0
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do iy=1,ny
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do ix=1,nx
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if (count < 6) then
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count = count + 1
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else
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write(ounit,'(6e13.5)') (rho(1,ind_x(i),ind_y(i)),i=1,6)
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count=1
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endif
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ind_x(count) = ix
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ind_y(count) = iy
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enddo
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enddo
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write(ounit,'(6e13.5:)') (rho(1,ind_x(i),ind_y(i)),i=1,count)
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write(ounit,'(a)') 'END_DATAGRID_2D'
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write(ounit,'(a)') 'END_BLOCK_DATAGRID_2D'
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return
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end subroutine xsf_datagrid_2d
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subroutine xsf_datagrid_3d &
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(rho, nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, alat, ounit)
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use parameters, only : DP
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implicit none
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integer :: nx, ny, nz, ounit
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real(kind=DP) :: m1, m2, m3, alat, x0(3), e1(3),e2(3),e3(3), rho(nx, ny, nz)
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! --
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integer :: ix, iy, iz, count, i, ind_x(10), ind_y(10), ind_z(10)
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! XSF scalar-field header
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write(ounit,'(a)') 'BEGIN_BLOCK_DATAGRID_3D'
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write(ounit,'(a)') '3D_PWSCF'
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write(ounit,'(a)') 'DATAGRID_3D_UNKNOWN'
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! number of points in each direction
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write(ounit,*) nx, ny, nz
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! origin
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write(ounit,'(3f10.6)') (0.529177d0*alat*x0(i),i=1,3) ! in ANSTROMS
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! 1st spanning (=lattice) vector
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write(ounit,'(3f10.6)') (0.529177d0*alat*e1(i)*m1,i=1,3) ! in ANSTROMS
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! 2nd spanning (=lattice) vector
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write(ounit,'(3f10.6)') (0.529177d0*alat*e2(i)*m2,i=1,3) ! in ANSTROMS
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! 3rd spanning (=lattice) vector
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write(ounit,'(3f10.6)') (0.529177d0*alat*e3(i)*m3,i=1,3)
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count=0
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do iz=1,nz
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do iy=1,ny
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do ix=1,nx
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if (count.lt.6) then
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count = count + 1
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else
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write(ounit,'(6e13.5)') (rho(ind_x(i),ind_y(i),ind_z(i)),i=1,6)
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count=1
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endif
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ind_x(count) = ix
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ind_y(count) = iy
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ind_z(count) = iz
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enddo
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enddo
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enddo
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write(ounit,'(6e13.5:)') (rho(ind_x(i),ind_y(i),ind_z(i)),i=1,count)
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write(ounit,'(a)') 'END_DATAGRID_3D'
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write(ounit,'(a)') 'END_BLOCK_DATAGRID_3D'
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return
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end subroutine xsf_datagrid_3d
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