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quantum-espresso/pwtools/bands_FS.f90

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!
! Copyright (C) 2005 Eyvaz Isaev
! 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 is designed to map the Fermi Surface using XCrySDen
! See www.xcrysden.org
!
! Eyvaz Isaev, 2004-2009
! eyvaz_isaev@yahoo.com, isaev@ifm.liu.se
!
! Theoretical Physics Department,
! Moscow State Institute of Steel and Alloys, Russia
!
! Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden,
!
! Division of Materials Theory, Institute of Physics and Materials Sciene,
! Uppsala University, Sweden
!
! Description:
! The program reads output files for band structure calculations produced by PWscf.
! Input_FS file contains reciprocal basis vectors, the Fermi level, grids numbers, and
! System name extracted from self-consistent output file (See Input_FS).
! The output file(s) Bands_FS.bxsf (non spin-polarized) or Bands_FS_up.bxsf and Bands_FS_down.bxsf
! (spin-polarized) is (are) written so that it can be used directly
! in conjunction with XCrySDen to visualize the Fermi Surface.
!
! Spin-polarized calculations are allowed
!
!-----------------------------------------------------------------------
PROGRAM bands_FS
!-----------------------------------------------------------------------
!
implicit real*8(a-h,o-z)
parameter (max_kpoints=100000, max_bands=500)
real, allocatable :: e_up(:,:),e_down(:,:)
real :: x(3),y(3),z(3)
real, allocatable :: valence(:)
integer :: n_kpoints, nbands
integer :: KS_number
character*100 line
character*24 nkpt
character*33 n_bands
character*38 Band_structure
character*13 kpoint
character*80 sysname
character*22 Magnetic
character*9 blank
character*16 KS_states
logical lsda
!
nkpt=' number of k points='
n_bands='nbnd'
Band_structure=' End of band structure calculation'
kpoint=' k ='
blank=' '
KS_states='Kohn-Sham states'
!
Magnetic=' Starting magnetic'
lsda=.false.
!
! Read input information
!
open(12,file='input_FS')
read(12,*) n_start, n_last
read(12,*) E_fermi
read(12,*) sysname
read(12,*) na,nb, nc
read(12,*) x(1),x(2),x(3)
read(12,*) y(1),y(2),y(3)
read(12,*) z(1),z(2),z(3)
print*,'E_Fermi=', E_Fermi
x0=0.
y0=0.
z0=0.
close(12)
do while( .true. )
read(5,'(a)',end=110) line
if(line(16:31).eq.KS_states) then
goto 110
endif
enddo
110 continue
Backspace(5)
read(5,'(36x,I9)') KS_number
print*, 'KS_number==', KS_number
if(n_last.gt.KS_number) then
write(6,'("n_last > number of Kohn-Sham states")')
write(6,'("Wrong input: you have specifed more bands than number of Kohn-Sham states")')
stop
endif
print*, 'LSDA====', lsda
rewind(5)
do while( .true. )
read(5,'(a)',end=111) line
if(line(1:22).eq.Magnetic) then
lsda=.true.
goto 111
endif
enddo
111 continue
print*, 'LSDA====', lsda
rewind(5)
do while( .true. )
read(5,'(a)') line
if(line(1:24).eq.nkpt) then
backspace(5)
read(line,'(24x,i5)') n_kpoints
goto 101
endif
enddo
101 if(n_kpoints.gt.max_kpoints) then
stop 'Toooooooo many k-points'
endif
! End of band structure calculation
do while( .true. )
read(5,'(a)',end=102) line
if(line(1:38).eq.Band_Structure) then
goto 102
endif
enddo
102 continue
print*, ' lsda==', lsda
! Find bands number, nbands
!
read(5,*)
read(5,*)
read(5,*)
if(lsda.eqv..true.) then
read(5,*)
read(5,*)
read(5,*)
endif
nlines=0
3 read(5,'(a)',end=4) line
if(line(1:11).ne.blank) then
nlines=nlines+1
goto 3
else
goto 4
endif
4 continue
print*,'nlines==', nlines
do k=1,nlines+1
backspace(5)
enddo
nbands=0
do k=1,nlines
read(5,'(a)') line
do j=1,8
!
! 9 is due to output format for e(n,k): 2X, 8f9.4
!
if(line((3+9*(j-1)):(3+9*j)).ne.blank) then
nbands=nbands+1
endif
enddo
enddo
print*, 'nbands==', nbands
if(lsda.eqv..true.) then ! begin for lsda calculations
n_kpoints=n_kpoints/2
print*, 'kpoints=', n_kpoints
allocate (e_up(n_kpoints,nbands))
allocate (e_down(n_kpoints,nbands))
! back nlines+1 positions (number of eigenvalues lines plus one blank line)
!
do k=1,nlines+1
backspace(5)
enddo
!
! back 3 positions for k-points
!
backspace(5)
backspace(5)
backspace(5)
! Now ready to start
!
read(5,*)
!
! Reading spin-up energies
!
do k1=1,n_kpoints
read(5,*)
read(5,*)
read(5,*)
read(5,*,end=99) (e_up(k1,j),j=1,nbands)
enddo
99 continue
read(5,*)
read(5,*)
read(5,*)
! Reading Spin-down bands
do k1=1,n_kpoints
read(5,*)
read(5,*)
read(5,*)
read(5,*,end=96) (e_down(k1,j),j=1,nbands)
enddo
96 continue
open(11,file='Bands_FS_up.bxsf',form='formatted')
! Write header file here
write(11, '(" BEGIN_INFO")')
write(11, '(" #")')
write(11, '(" # this is a Band-XCRYSDEN-Structure-File")')
write(11, '(" # aimed at Visualization of Fermi Surface")')
write(11, '(" #")')
write(11, '(" # Case: ",A)') Sysname
write(11, '(" #")')
write(11, '(" Fermi Energy: ", f12.4)') E_Fermi
write(11, '(" END_INFO")')
write(11, '(" BEGIN_BLOCK_BANDGRID_3D")')
write(11, '(" band_energies")')
write(11, '(" BANDGRID_3D_BANDS")')
write(11, '(I5)') n_last-n_start+1
write(11, '(3I5)') na+1, nb+1, nc+1
write(11, '(3f10.6)') x0, y0, z0
write(11, '(3f10.6)') x(1), x(2), x(3)
write(11, '(3f10.6)') y(1), y(2), y(3)
write(11, '(3f10.6)') z(1), z(2), z(3)
do i=n_start, n_last
write(11, '("BAND:", i4)') i
write(11, '(6f10.4)') (e_up(j,i),j=1,n_kpoints)
enddo
! Write 2 last lines
write(11, '(" END_BANDGRID_3D")')
write(11, '(" END_BLOCK_BANDGRID_3D")')
close(11)
open(11,file='Bands_FS_down.bxsf',form='formatted')
! Write header file here
write(11, '(" BEGIN_INFO")')
write(11, '(" #")')
write(11, '(" # this is a Band-XCRYSDEN-Structure-File")')
write(11, '(" # aimed at Visualization of Fermi Surface")')
write(11, '(" #")')
write(11, '(" # Case: ",A)') Sysname
write(11, '(" #")')
write(11, '(" Fermi Energy: ", f12.4)') E_Fermi
write(11, '(" END_INFO")')
write(11, '(" BEGIN_BLOCK_BANDGRID_3D")')
write(11, '(" band_energies")')
write(11, '(" BANDGRID_3D_BANDS")')
write(11, '(I5)') n_last-n_start+1
write(11, '(3I5)') na+1, nb+1, nc+1
write(11, '(3f10.6)') x0, y0, z0
write(11, '(3f10.6)') x(1), x(2), x(3)
write(11, '(3f10.6)') y(1), y(2), y(3)
write(11, '(3f10.6)') z(1), z(2), z(3)
do i=n_start, n_last
write(11, '("BAND:", i4)') i
write(11, '(6f10.4)') (e_down(j,i),j=1,n_kpoints)
enddo
! Write 2 last lines
write(11, '(" END_BANDGRID_3D")')
write(11, '(" END_BLOCK_BANDGRID_3D")')
close(11)
deallocate (e_up)
deallocate (e_down)
print*,'SPIN-POLARIZED CASE: FINISHED!!!!'
!!! end for LSDA calculations
else ! end of lsda section
!
allocate (e_up(n_kpoints,nbands))
! back nlines+1 positions (number of eigenvalues lines plus one blank line)
!
print*, 'nlines==', nlines
do k=1,nlines+1
backspace(5)
enddo
!
! back 3 positions for k-points
!
backspace(5)
backspace(5)
backspace(5)
print*, 'n_kpoints===', n_kpoints
do k1=1,n_kpoints
read(5,*)
read(5,*)
read(5,*)
read(5,*,end=98) (e_up(k1,j),j=1,nbands)
! read(5,'(2x,8f9.4)',end=98) (e_up(k1,j),j=1,nbands)
enddo
98 continue
open(11,file='Bands_FS.bxsf',form='formatted')
! Write header file here
write(11, '(" BEGIN_INFO")')
write(11, '(" #")')
write(11, '(" # this is a Band-XCRYSDEN-Structure-File")')
write(11, '(" # aimed at Visualization of Fermi Surface")')
write(11, '(" #")')
write(11, '(" # Case: ",A)') Sysname
write(11, '(" #")')
write(11, '(" Fermi Energy: ", f12.4)') E_Fermi
write(11, '(" END_INFO")')
write(11, '(" BEGIN_BLOCK_BANDGRID_3D")')
write(11, '(" band_energies")')
write(11, '(" BANDGRID_3D_BANDS")')
write(11, '(I5)') n_last-n_start+1
write(11, '(3I5)') na+1, nb+1, nc+1
write(11, '(3f10.6)') x0, y0, z0
write(11, '(3f10.6)') x(1), x(2), x(3)
write(11, '(3f10.6)') y(1), y(2), y(3)
write(11, '(3f10.6)') z(1), z(2), z(3)
do i=n_start, n_last
write(11, '("BAND:", i4)') i
write(11, '(6f10.4)') (e_up(j,i),j=1,n_kpoints)
enddo
! Write 2 last lines
write(11, '(" END_BANDGRID_3D")')
write(11, '(" END_BLOCK_BANDGRID_3D")')
close(11)
deallocate (e_up)
print*,'NON-SPIN-POLARIZED CASE: FINISHED!!!!'
endif
stop
end
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