mirror of https://gitlab.com/QEF/q-e.git
374 lines
9.0 KiB
Fortran
374 lines
9.0 KiB
Fortran
!
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! Copyright (C) 2005 Eyvaz Isaev
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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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! Program is designed to map the Fermi Surface using XCrySDen
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! See www.xcrysden.org
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!
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! Eyvaz Isaev, 2004-2008
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! eyvaz_isaev@yahoo.com, isaev@ifm.liu.se, Eyvaz.Isaev@fysik.uu.se
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!
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! Theoretical Physics Department,
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! Moscow State Institute of Steel and Alloys
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!
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! Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden,
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!
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! Condensed Matter Theory Group, Uppsala University, Sweden
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!
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! Description:
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! The program reads output files for band structure calculations produced by PWscf.
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! Input_FS file contains reciprocal basis vectors, the Fermi level, grids numbers, and
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! System name extracted from self-consistent output file (See Input_FS).
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! The output file(s) Bands_FS.bxsf (non spin-polarized) or Bands_FS_up.bxsf and Bands_FS_down.bxsf
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! (spin-polarized) is (are) written so that it can be used directly
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! in conjunction with XCrySDen to visualize the Fermi Surface.
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!
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! Spin-polarized calculations are allowed
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!
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!-----------------------------------------------------------------------
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PROGRAM bands_FS
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!-----------------------------------------------------------------------
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!
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implicit real*8(a-h,o-z)
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parameter (max_kpoints=100000, max_bands=500)
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real, allocatable :: e_up(:,:),e_down(:,:)
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real :: x(3),y(3),z(3)
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real, allocatable :: valence(:)
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integer :: n_kpoints, nbands
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character*100 line
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character*24 nkpt
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character*33 n_bands
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character*38 Band_structure
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character*13 kpoint
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character*80 sysname
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character*22 Magnetic
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character*9 blank
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logical lsda
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!
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nkpt=' number of k points='
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n_bands='nbnd'
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Band_structure=' End of band structure calculation'
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kpoint=' k ='
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blank=' '
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!
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Magnetic=' Starting magnetic'
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lsda=.false.
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!
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! Read input information
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!
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open(12,file='input_FS')
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read(12,*) n_start, n_last
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read(12,*) E_fermi
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read(12,*) sysname
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read(12,*) na,nb, nc
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read(12,*) x(1),x(2),x(3)
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read(12,*) y(1),y(2),y(3)
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read(12,*) z(1),z(2),z(3)
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print*,'E_Fermi=', E_Fermi
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x0=0.
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y0=0.
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z0=0.
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close(12)
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do while( .true. )
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read(5,'(a)',end=110) line
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if(line(1:22).eq.Magnetic) then
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lsda=.true.
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print*, line(1:22)
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goto 110
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endif
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enddo
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110 continue
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print*, 'LSDA====', lsda
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rewind(5)
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do while( .true. )
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read(5,'(a)') line
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print*, line
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if(line(1:24).eq.nkpt) then
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backspace(5)
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read(line,'(24x,i5)') n_kpoints
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goto 101
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endif
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enddo
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101 if(n_kpoints.gt.max_kpoints) then
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stop 'Toooooooo many k-points'
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endif
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! End of band structure calculation
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do while( .true. )
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read(5,'(a)',end=102) line
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if(line(1:38).eq.Band_Structure) then
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! print*,line
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goto 102
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endif
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enddo
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102 continue
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print*, ' lsda==', lsda
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! Find bands number, nbands
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!
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read(5,*)
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read(5,*)
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read(5,*)
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if(lsda.eqv..true.) then
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read(5,*)
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read(5,*)
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read(5,*)
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endif
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nlines=0
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3 read(5,'(a)',end=4) line
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print*,'black_line==',line(1:11)
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if(line(1:11).ne.blank) then
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nlines=nlines+1
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goto 3
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else
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goto 4
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endif
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4 continue
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print*,'nlines==', nlines
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do k=1,nlines+1
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backspace(5)
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enddo
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nbands=0
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do k=1,nlines
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read(5,'(a)') line
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do j=1,8
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!
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! 9 is due to output format for e(n,k): 2X, 8f9.4
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!
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if(line((3+9*(j-1)):(3+9*j)).ne.blank) then
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nbands=nbands+1
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endif
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enddo
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enddo
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print*, 'nbands==', nbands
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if(lsda.eqv..true.) then ! begin for lsda calculations
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n_kpoints=n_kpoints/2
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print*, 'kpoints=', n_kpoints
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allocate (e_up(n_kpoints,nbands))
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allocate (e_down(n_kpoints,nbands))
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! back nlines+1 positions (number of eigenvalues lines plus one blank line)
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!
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do k=1,nlines+1
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backspace(5)
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enddo
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!
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! back 3 positions for k-points
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!
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backspace(5)
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backspace(5)
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backspace(5)
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! Now ready to start
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!
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read(5,*)
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!
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! Reading spin-up energies
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!
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do k1=1,n_kpoints
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read(5,*)
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read(5,*)
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read(5,*)
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read(5,*,end=99) (e_up(k1,j),j=1,nbands)
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enddo
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99 continue
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read(5,*)
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read(5,*)
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read(5,*)
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! Reading Spin-down bands
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do k1=1,n_kpoints
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read(5,*)
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read(5,*)
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read(5,*)
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read(5,*,end=96) (e_down(k1,j),j=1,nbands)
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enddo
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96 continue
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open(11,file='Bands_FS_up.bxsf',form='formatted')
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! Write header file here
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write(11, '(" BEGIN_INFO")')
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write(11, '(" #")')
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write(11, '(" # this is a Band-XCRYSDEN-Structure-File")')
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write(11, '(" # aimed at Visualization of Fermi Surface")')
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write(11, '(" #")')
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write(11, '(" # Case: ",A)') Sysname
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write(11, '(" #")')
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write(11, '(" Fermi Energy: ", f12.4)') E_Fermi
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write(11, '(" END_INFO")')
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write(11, '(" BEGIN_BLOCK_BANDGRID_3D")')
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write(11, '(" band_energies")')
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write(11, '(" BANDGRID_3D_BANDS")')
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write(11, '(I5)') n_last-n_start+1
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write(11, '(3I5)') na+1, nb+1, nc+1
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write(11, '(3f10.6)') x0, y0, z0
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write(11, '(3f10.6)') x(1), x(2), x(3)
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write(11, '(3f10.6)') y(1), y(2), y(3)
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write(11, '(3f10.6)') z(1), z(2), z(3)
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do i=n_start, n_last
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write(11, '("BAND:", i4)') i
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write(11, '(6f10.4)') (e_up(j,i),j=1,n_kpoints)
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enddo
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! Write 2 last lines
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write(11, '(" END_BANDGRID_3D")')
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write(11, '(" END_BLOCK_BANDGRID_3D")')
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close(11)
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open(11,file='Bands_FS_down.bxsf',form='formatted')
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! Write header file here
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write(11, '(" BEGIN_INFO")')
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write(11, '(" #")')
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write(11, '(" # this is a Band-XCRYSDEN-Structure-File")')
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write(11, '(" # aimed at Visualization of Fermi Surface")')
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write(11, '(" #")')
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write(11, '(" # Case: ",A)') Sysname
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write(11, '(" #")')
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write(11, '(" Fermi Energy: ", f12.4)') E_Fermi
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write(11, '(" END_INFO")')
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write(11, '(" BEGIN_BLOCK_BANDGRID_3D")')
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write(11, '(" band_energies")')
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write(11, '(" BANDGRID_3D_BANDS")')
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write(11, '(I5)') n_last-n_start+1
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write(11, '(3I5)') na+1, nb+1, nc+1
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write(11, '(3f10.6)') x0, y0, z0
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write(11, '(3f10.6)') x(1), x(2), x(3)
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write(11, '(3f10.6)') y(1), y(2), y(3)
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write(11, '(3f10.6)') z(1), z(2), z(3)
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do i=n_start, n_last
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write(11, '("BAND:", i4)') i
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write(11, '(6f10.4)') (e_down(j,i),j=1,n_kpoints)
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enddo
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! Write 2 last lines
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write(11, '(" END_BANDGRID_3D")')
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write(11, '(" END_BLOCK_BANDGRID_3D")')
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close(11)
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deallocate (e_up)
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deallocate (e_down)
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print*,'LSDA FINISHED!!!!'
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!!! end for LSDA calculations
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else ! end of lsda section
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!
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allocate (e_up(n_kpoints,nbands))
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backspace(5)
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print*, 'n_kpoints===', n_kpoints
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backspace(5)
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backspace(5)
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backspace(5)
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do k1=1,n_kpoints
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read(5,*)
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read(5,*)
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read(5,*)
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read(5,*,end=98) (e_up(k1,j),j=1,nbands)
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! read(5,'(2x,8f9.4)',end=98) (e_up(k1,j),j=1,nbands)
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enddo
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98 continue
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open(11,file='Bands_FS.bxsf',form='formatted')
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! Write header file here
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write(11, '(" BEGIN_INFO")')
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write(11, '(" #")')
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write(11, '(" # this is a Band-XCRYSDEN-Structure-File")')
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write(11, '(" # aimed at Visualization of Fermi Surface")')
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write(11, '(" #")')
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write(11, '(" # Case: ",A)') Sysname
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write(11, '(" #")')
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write(11, '(" Fermi Energy: ", f12.4)') E_Fermi
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write(11, '(" END_INFO")')
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write(11, '(" BEGIN_BLOCK_BANDGRID_3D")')
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write(11, '(" band_energies")')
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write(11, '(" BANDGRID_3D_BANDS")')
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write(11, '(I5)') n_last-n_start+1
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write(11, '(3I5)') na+1, nb+1, nc+1
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write(11, '(3f10.6)') x0, y0, z0
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write(11, '(3f10.6)') x(1), x(2), x(3)
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write(11, '(3f10.6)') y(1), y(2), y(3)
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write(11, '(3f10.6)') z(1), z(2), z(3)
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do i=n_start, n_last
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write(11, '("BAND:", i4)') i
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write(11, '(6f10.4)') (e_up(j,i),j=1,n_kpoints)
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enddo
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! Write 2 last lines
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write(11, '(" END_BANDGRID_3D")')
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write(11, '(" END_BLOCK_BANDGRID_3D")')
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close(11)
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deallocate (e_up)
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endif
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stop
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end
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