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prep_dos.f90
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prep_dos.f90
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subroutine prep_dos(iFlag)
!.....................................................................
! It calculates "band group DOS" from PSI2(k-point,band,task)
!
! The "band group DOS" means the sum of individual bands contributions
! to the DOS for bands which enter the group i=[Nbands0(i),Nbands1(i)].
!.....................................................................
! iFlag = 0 - only total DOS needs to be calculated;
! iFlag = 1 - both total and projected DOS need to be calculated.
!.....................................................................
use param
use atoms
use dos
implicit none
!.....................................................................
real*8, parameter :: pi=3.1415927
real*8,dimension (:,:), allocatable :: E
real*8,dimension (:), allocatable :: B_min,B_max,B_step,B0_min,B0_max,B_step1
integer,dimension(:),allocatable :: N_min,N_max, N0_min,N0_max,Nbands0,Nbands1
integer lenght(99),k_pnt_ref(4),Num_B0,i0,notet,i,iTask,ijk,iFlag,n_energy
integer n_en,i1,j,i2,k,len,it
integer NKP,iErr,ngroup,Num_B
real*8 factor,v,E_step,Dispers2,Up_lim,Up_lim_E,Emin,Emax
character cha1*1,cha2*2,filen(99)*12,cha,line*16
character Title*50,title_pl(99)*7,item*2,chal*2
character IndivPrev,IndivPstsc,cha16*35,Yes_Job,Smeared
logical SmearedPrev,Missing,Yes_Fast,Smeared_,k_ref_alloc,Err
character task_list*200
data E_step/0.1/,IndivPrev/'N'/,IndivPstsc/'N'/, &
ijk/1/,Yes_Job/'N'/, &
Smeared/'N'/,SmearedPrev/.false./, &
Up_lim/0.0/,Yes_Fast/.false./,Up_lim_E/0.0/
data Title/' '/
!
!.....................................................................
!...................... PREPARATION ..................................
!.....................................................................
!
!_________ read energies from the file band.out
!
allocate(E(NKPTS,NBANDS))
call get_energies(E,Emin,Emax,jspin,Err)
if(.not.Err) then
write(*,'(a23,e12.6,a5,e12.6,a3)')'Energies E are between ', &
Emin,' and ',Emax,' eV'
else
deallocate(E) ; return
end if
!.... allocate memory
allocate (B_step(NBANDS)) ; allocate (B_step1(NBANDS)) ; allocate (B0_min(NBANDS))
allocate (B0_max(NBANDS)) ; allocate (B_min(NBANDS)) ; allocate (B_max(NBANDS))
allocate (N_min(NBANDS)) ; allocate (N_max(NBANDS)) ; allocate (N0_min(NBANDS))
allocate (N0_max(NBANDS)) ; allocate(Nbands0(NBANDS)) ; allocate(Nbands1(NBANDS))
if(iFlag.eq.1) then
allocate(band_yes(NBANDS)) ; allocate(which_task(Ntask)) ; which_task=.false.
end if
k_ref_alloc=.false.
ngroup=0
!
!_________ and analyze the structure of physical bands:
! {B0_min(i),B0_max(i)}, i=1,...,Num_B0 <--- energies
! {N0_min(i),N0_max(i)}, i=1,...,Num_B0 <--- states
!
call phys_band(E,B0_min,B0_max,Num_B0)
call phys_band_nmb(E,B0_min,B0_max,Num_B0,N0_min,N0_max)
!
!_________ a loop over all the tetrahedra stored in the file 'brill.dat'
! k_ref(k-point,edge) - gives the k-point number (in the common list)
! for every particular edge of the tetrahedra;
!
open(44,file='brill.dat',status='old',form='formatted',err=100)
!... find the number of tetrahedra first
read(44,'(a)',err=120,end=120) line
Ntetra=0
10 read(44,*,err=120,end=30) notet
if(notet-Ntetra.ne.1) go to 140
Ntetra=notet
read(44,*,err=120) (k_pnt_ref(k),k=1,4)
do k=1,4
if(k_pnt_ref(k).gt.NKPTS) then
write(*,*)'ERROR! <brill.dat> file does NOT correspond to this setup!'
write(*,*)' Cannot proceed with the DOS. Leaving ...'
go to 120
end if
end do
go to 10
30 write(*,'(a,i8)')'Total number of tetragedra is ',Ntetra
!.... allocate memory
allocate(k_ref(Ntetra,4)) ; k_ref_alloc=.true.
!.... read k-points and tetrahedra information
rewind(44)
read(44,'(a)',err=120,end=120) line
i0=INDEX(line,'yes')
if(i0.eq.1) write(*,*) 'WARNING! Your data belong to the compressed z-direction!'
!________ fill in k_ref(notetra,edge) using the reference aray
! k_pnt_ref(edge); nkp - is used to count k-vectors;
!
nkp=0
do i=1,Ntetra
read(44,*,err=120,end=30) notet,(k_pnt_ref(k),k=1,4)
do k=1,4
k_ref(notet,k)=k_pnt_ref(k)
if(k_pnt_ref(k).gt.nkp) then
nkp=nkp+1
if(nkp.ne.k_pnt_ref(k)) go to 140
end if
end do
end do
close (44)
!________ calculate a factor = 2* (UC volume) / (2*pi)**3
factor = 2*VOLC/(2*pi)**3
!
!________ update the factor if calculation is spin-polarised
if(ispin.eq.2) factor=factor*0.5
!
!______ volume of any small cube (in the reciprocal space)
!
v = (2*pi)**3/VOLC / (Ntetra/6.0) ; factor = factor*v
write(*,'(a22,f10.6)')'Small cube volume v = ',v
write(*,'(a22,f10.6)')'Final value of factor = ',factor
!
!.....................................................................
!............. START MAIN MENU HERE ..................................
!.....................................................................
! ijk - counts different cycles of calculations (no more than 9);
! for instance, one can choose a different problem set
!
!_________ analyze the structure of physical bands:
! {B_min(i),B_max(i)}, i=1,...,Num_B
!
iTask=0
21 if(Smeared.eq.'S') then
call phys_band_sm(B_min,B_max,Num_B,B0_min,B0_max,Num_B0)
else
Num_B=Num_B0
do i=1,Num_B
B_min(i)=B0_min(i) ; B_max(i)=B0_max(i)
end do
end if
call phys_band_nmb(E,B_min,B_max,Num_B,N_min,N_max)
write(*,*)' '
write(*,*)'_______> Structure of "physical" bands <________'
do i=1,Num_B
write(*,'(a6,i5,a25,f10.5,a3,f10.5,a14,i5,a1,i5,a1)') &
' Band ',i,' spans energy interval: [',B_min(i),' , ', &
B_max(i),'] and states {',N_min(i),',',N_max(i),'}'
end do
write(*,*)' '
write(*,*)'..............MENU DOS/LDOS .......................'
write(*,*)'..... Change these parameters if necessary:...'
write(*,*)
if(iFlag.eq.0) then
write(*,*)' ______________> Only total DOS <_______________'
else
write(*,*)' _____________> LDOS + total DOS <______________'
end if
write(*,'(a30,i2)')' 0. THE CURRENT PICTURE IS: ',ijk
if(ijk.lt.10) then
write(cha,'(i1)') ijk
else
write(cha2,'(i2)') ijk
end if
IF (iFlag.eq.0) THEN
iTask=1
ELSE
write(*,'(a)')' ST. Show all tasks [chosen tasks are indicated with Y]'
if(iTask.eq.0) then
write(*,'(a)')' CT. Current PDOS task(s): ... undefined ...'
else
write(*,'(a)')' CT. Add to the current PDOS task(s):'
write(*,'(a)')' '//task_list(1:len)
end if
write(*,'(a)')' 1. Choose/Add a single PDOS task'
END IF
if(E_step.eq.0.0) then
write(*,'(a)') &
' 2. Maximum energy step for the plotting: ... undefined ...'
else
write(*,'(a44,f10.5)') &
' 2. Maximum energy step for the plotting: ',E_step
n_energy=0
do i=1,Num_B
n_en=(B_max(i)-B_min(i))/E_step+1
if(n_en.lt.10) then
n_en=10
B_step(i)=(B_max(i)-B_min(i))/n_en
else
B_step(i)=E_step
end if
n_energy=n_energy+n_en
end do
write(*,'(a42,i5)') ' > Number of points for the DOS plot: ',n_energy
write(*,'(a)') ' > Steps for each "physical" band:'
do i=1,Num_B,6
i1=i+5 ; if(i1.gt.Num_B) i1=Num_B
write(*,'(7x,6(f8.5,1x))') (B_step(j),j=i,i1)
end do
if(Smeared.eq.'S') then
Missing=.false.
call step_ph_band(B_min,B_max,Num_B,E_step,B_step1,B0_min,B0_max,Num_B0)
do i=1,Num_B
if(B_step(i) .gt. B_step1(i)) Missing=.true.
end do
if(Missing) write(*,'(a54)') &
' > WARNING! Some of original bands may be missing!'
end if
end if
if(Smeared.eq.'S') then
write(*,'(a)') ' 3. Smeared DOS/LDOS: ENABLED slow method'
Smeared_=.true.
else if(Smeared.eq.'F') then
write(*,'(a)') ' 3. Smeared DOS/LDOS: ENABLED fast method'
Smeared_=.false.
else
write(*,'(a)') ' 3. Smeared DOS/LDOS: DISABLED'
Smeared_=.false.
end if
if(Smeared.ne.'N') then
write(*,'(a33,f6.3,a12)') &
' BB. Broaden band boundaries by ',Broad_Band,' dispersions'
if(Dispers.le.0.0001) Dispers=0.01
write(*,'(a35,f10.5)') ' D. Dispersion for the smearing: ',Dispers
Dispers2=Dispers*sqrt(2.0)
if(SmearedPrev) then
write(*,'(a)') ' Pr. For previewing: smeared DOS/LDOS '
else
write(*,'(a)') ' Pr. For previewing: original DOS/LDOS '
end if
end if
if(ngroup.eq.0) then
write(*,'(a)') ' Gr. Number of groups of bands: ... undefined ...'
else
write(*,'(a,i5)') ' Gr. Number of groups of bands: ',ngroup
write(*,'(a)') ' > The following groups of bands are defined:'
if(ngroup.gt.4) then
i2=ngroup-4
write(cha16,2) ngroup-i2
write(*,cha16)(i,Nbands0(i),Nbands1(i),i=1,4)
write(cha16,2) i2
write(*,cha16)(i,Nbands0(i),Nbands1(i),i=5,ngroup)
else
write(cha16,2) ngroup
write(*,cha16)(i,Nbands0(i),Nbands1(i),i=1,ngroup)
end if
2 format('(10x,',i1,'(''{'',i1,''} '',i5,''_'',i5,''; ''))')
do i=1,ngroup
write(cha1,'(i1)') i
if(ijk.lt.10) then
filen(i)='dos.dat'//cha1//'_'//cha
lenght(i)=10
else
filen(i)='dos.dat'//cha1//'_'//cha2
lenght(i)=11
end if
end do
if(ngroup.eq.1) then
write(*,'(a)') ' > File for the plot: '//filen(1)
if(Smeared.eq.'F') write(*,'(a)') ' > File with smearing plot: '// &
filen(1)(:lenght(1))//'_'
write(*,'(a)') ' > Name of the PostScript file: '// &
filen(1)(:lenght(1))//'.ps'
else
write(*,'(a)') ' > Files for the plot: '// &
filen(1)//' , ... , '//filen(ngroup)
if(Smeared.eq.'F') write(*,'(a)') &
' > Files with smearing plot: '//filen(1)(:lenght(1))// &
'_ , ... , '//filen(ngroup)(:lenght(ngroup))//'_'
write(*,'(a)') ' > Names of the PostScript files: '// &
filen(1)(:lenght(1))//'.ps' &
//' , ... , '//filen(ngroup)(:lenght(ngroup))//'.ps'
end if
end if
if(Yes_Job.eq.'N') then
write(*,'(a)') ' C. Adopt present setting and calculate DOS/LDOS'
else
write(*,'(a)') ' C. Adopt present setting and calculate DOS/LDOS <-- DONE!'
if(Smeared.eq.'F'.and.Yes_Fast) then
write(*,'(a)') ' CS. Adopt present setting and smear the DOS/LDOS <-- DONE!'
else if(Smeared.eq.'F'.and. (.not.Yes_Fast)) then
write(*,'(a)') ' CS. Adopt present setting and smear the DOS/LDOS'
end if
end if
if(ngroup.gt.1) then
if(IndivPrev.eq.'Y') then
write(*,'(a)') ' 9. Do you want to preview each individual DOS: YES'
else
write(*,'(a)') ' 9. Do you want to preview each individual DOS: NO'
end if
if(IndivPstsc.eq.'Y') then
write(*,'(a)') ' 10. To make PostScript for each individual DOS: YES'
else
write(*,'(a)') ' 10. To make PostScript for each individual DOS: NO'
end if
write(*,'(a)') ' P. Preview ALL DOS curves for the current group'
write(*,'(a)') ' Ps. Create a PostScript file dos.dat0'// &
filen(1)(9:lenght(1))//' for ALL DOS curves'
else
write(*,'(a)') ' P. Preview the current DOS/LDOS'
write(*,'(a)') ' Ps. PostScript file for the current DOS/LDOS'
end if
if(Up_lim.eq.0.0) then
write(*,'(a)') ' Ud. Upper limit to the dos-range of the plot: DISABLED'
else
write(*,'(a46,f10.5)') ' Ud. Upper limit to the dos-range of the plot: ',Up_lim
end if
if(Up_lim_E.eq.0.0) then
write(*,'(a)') ' Ue. Upper limit to the energy-range of the plot: DISABLED'
else
write(*,'(a46,f10.5)') &
' Ue. Upper limit to the energy-range of the plot: ',Up_lim_E
end if
write(*,'(a)')' Q. Quit: do not proceed.'
write(*,*)
write(*,*)'------> Choose the item and press ENTER:'
read(*,'(a)',err=101) item
!
!............ start a new job ijk
!
IF(trim(item).eq.'0') THEN
if(ijk.eq.99) then
write(*,*) 'PREP_DOS: You cannot increment the job number anymore!'
write(*,*) 'PREP_DOS: Press ENTER!'
read(*,*)
else
ijk=ijk+1 ; iTask=0 ; ngroup=0 ; Yes_Job='N' ; Yes_Fast=.false.
which_task=.false.
end if
!
!............ show all tasks indicating if any were already chosen
!
ELSE IF(iFlag.eq.1 .and. trim(item).eq.'ST') THEN
write(*,*)'...... You have the following tasks: ......'
do it=1,Ntask
chal=' N' ; if(which_task(it)) chal=' Y'
if(CaseDos.eq.'Sphere') then
if(mod(it+3,4).eq.0) then
write(*,'(2(a,i5),a,a,a,f5.2,a,3(f7.3,1x),a)') &
'at= ',v_atm(it),' '//Species(v_spec(it))//' ',&
it,' task {'//Flag(it)//'}', &
chal,' Radius= ',Radius(it), ' center= (', &
(Point(i,it),i=1,3),') '//method(it)
else
write(*,'(13x,i5,2a)') it,' task {'//Flag(it)//'}',chal
end if
end if
end do
write(*,*)'Press ENTER when done ...' ; read(*,*)
!
!............ choose the PDOS problems
!
ELSE IF(iFlag.eq.1 .and. trim(item).eq.'CT') THEN
call choose_tasks(iTask,task_list,len)
Yes_Job='N' ; Yes_Fast=.false.
!
!............ choose a single PDOS task
!
ELSE IF(iFlag.eq.1 .and. trim(item).eq.'1') THEN
109 write(*,'(a,i5,a2)')'Choose one PDOS task between 1 and ',Ntask,' :'
write(*,*) '[ It will be added to the current list of tasks]'
read(*,*,err=109) it
if(it.lt.1.or.it.gt.Ntask) go to 109
which_task(it)=.true. ; iTask=1
call do_nice_list(which_task,Ntask,task_list,len)
!
!............ specify maximum allowed energy step E_step
!
ELSE IF(trim(item).eq.'2') THEN
31 write(*,*)'Enter max(STEP) on the energy scale:'
read(*,*,err=31) E_step
Yes_Job='N' ; Yes_Fast=.false.
!
!............ specify if the smearing DOS/LDOS curves should be also
! calculated and what method is to be used: fast or slow
!
ELSE IF(trim(item).eq.'3') THEN
if(Smeared.eq.'N') then
Smeared='F'
else if(Smeared.eq.'F') then
Smeared='S' ; Yes_Job='N'
else
Smeared='N' ; Yes_Job='N'
end if
Yes_Fast=.false.
!
!............ Broaden band boundaries by a certain number of dispersions
!
ELSE IF(Smeared.ne.'N' .and. trim(item).eq.'BB') THEN
37 write(*,*)'Enter broadening factor (in terms of dispersion):'
read(*,*,err=37) Broad_Band
!
!............ specify the dispersion for the Gaussian smearing
!
ELSE IF(Smeared.ne.'N' .and. trim(item).eq.'D') THEN
32 write(*,*)'Specify dispersion for the Gaussian smearing:'
read(*,*,err=32) Dispers
!
!............ specify if preview smeared or original DOS/LDOS curves
!
ELSE IF(Smeared.ne.'N' .and. trim(item).eq.'Pr') THEN
if(SmearedPrev) then
SmearedPrev=.false.
else
SmearedPrev=.true.
end if
!
!................. Choose the bands. All allowed bands are ..........
! gathered into groups [Nbands0(i),Nbands1(i)] of bands which
! are treated individually.
!
ELSE IF(trim(item).eq.'Gr') THEN
108 call group_band(Nbands0,Nbands1,ngroup)
do i=1,ngroup
write(*,'(a18,i3,a13)')'..........< Group ',i,' >...........'
call minmax(E,Emin,Emax,Nbands0(i),Nbands1(i))
write(*,'(a23,e12.6,a5,e12.6,a3)')'Energies E are between ', &
Emin,' and ',Emax,' eV'
end do
!_______ find out whether each band is available or not (band_yes)
if(iFlag.eq.1) band_yes='y'
Yes_Job='N'
Yes_Fast=.false.
!
!............ calculate the DOS
!............ General loop over groups of bands
!
ELSE if(trim(item).eq.'C') THEN
if(iTask.eq.0 .or. E_step.eq.0.0 .or. ngroup.eq.0) then
write(*,*)'ERROR! You still have undefined parameters!'
go to 21
end if
do i=1,ngroup
write(*,'(a18,i3,a13)')'..........< Group ',i,' >..........'
call minmax(E,Emin,Emax,Nbands0(i),Nbands1(i))
write(*,'(a23,e12.6,a5,e12.6,a3)')'Energies E are between ', &
Emin,' and ',Emax,' eV'
write(title_pl(i),'(i3,a1,i3)') Nbands0(i),'_',Nbands1(i)
write(*,'(a)') title_pl(i)
!
!__________ open the file for the output first
!
open(31,file=filen(i)(:lenght(i)),status='unknown',form='formatted')
write(*,*) 'The file '//filen(i)//' has been opened for the DOS.'
if(Smeared.eq.'S') then
write(31,'(a)') '#---energy---Total DOS--'// &
'-Smeared---Projected DOS---Smeared'
else
write(31,'(a)') '#---energy---Total DOS---Projected DOS-'
end if
!
!________ calculate the DOS/LDOS and write it into file UNIT=31 filen(i)
!
call do_dos(31,iFlag,E,B_step,Num_B,B_min,B_max, &
Dispers2,Smeared_,Nbands0(i),Nbands1(i),factor)
close (31)
write(*,*)'The file '//filen(i)//' has been created!'
!
!_________ IN the case of the fast method: do smearing here
!
if(Smeared.eq.'F') then
call smear_fast(filen(i),lenght(i),filen(i),lenght(i), &
Num_B0,B0_min,B0_max,N0_min,N0_max, &
Nbands0(i),Nbands1(i),iFlag,E_step,iErr)
if(iErr.eq.0) Yes_Fast=.true.
end if
!
!_________ Plot the DOS for the current group
!
if(IndivPrev.eq.'Y'.and.ngroup.gt.1) &
call Plot1(filen(i),lenght(i),Title,title_pl(i), &
'Energy (eV) ', &
'DOS (arb.units) ', 'Screen', 33,iFlag, &
Smeared,SmearedPrev,Up_lim,Up_lim_E)
if(IndivPstsc.eq.'Y'.and.ngroup.gt.1) then
write(*,*)'Give the title:'
read(*,'(a)') Title
call Plot1(filen(i),lenght(i),Title,title_pl(i), &
'Energy (eV) ', &
'DOS (arb.units) ', 'Postsc', 33,iFlag, &
Smeared,SmearedPrev,Up_lim,Up_lim_E)
end if
end do
Yes_Job='Y'
!
!............ if to preview each time while doing a group?
!
ELSE IF(ngroup.gt.1.and.trim(item).eq.'9') THEN
if(IndivPrev.eq.'Y') then
IndivPrev='N'
else
IndivPrev='Y'
end if
!
!............ if to make a PoastScript file each time while doing a group?
!
ELSE IF(ngroup.gt.1.and.trim(item).eq.'10') THEN
if(IndivPstsc.eq.'Y') then
IndivPstsc='N'
else
IndivPstsc='Y'
end if
!
!............ preview DOS/LDOS for the current group
!
ELSE IF(trim(item).eq.'P') THEN
if(Yes_Job.eq.'Y') then
if(Smeared.eq.'F'.and.(.not.Yes_Fast)) then
write(*,*)'IGNORED! You should run the item CS first!'
else
call Plot(ngroup,filen,lenght,Title,title_pl, &
'Energy (eV) ', &
'DOS (arb.units) ', 'Screen', 33,iFlag, &
Smeared,SmearedPrev,Up_lim,Up_lim_E)
end if
else
write(*,*)'IGNORED! You should run the item 8 first!'
end if
!
!............ make a PostScript file for the current group
!
ELSE IF(trim(item).eq.'Ps') THEN
if(Yes_job.eq.'Y') then
if(Smeared.eq.'F'.and.(.not.Yes_Fast)) then
write(*,*)'IGNORED! You should run the item CS first!'
else
write(*,*)'Give the title:'
read(*,'(a)') Title
call Plot(ngroup,filen,lenght,Title,title_pl, &
'Energy (eV) ', &
'DOS (arb.units) ', 'Postsc', 33,iFlag, &
Smeared,SmearedPrev,Up_lim,Up_lim_E)
end if
else
write(*,*)'IGNORED! You should run the item 8 first!'
end if
!
!............ assign some upper limit on the y-axis for the plot
!
ELSE IF(trim(item).eq.'Ud') THEN
78 write(*,*)'Specify the upper limit for y-axis on your plot:'
read(*,*,err=78) Up_lim
!
!............ assign some upper limit on the x-axis for the plot
!
ELSE IF(trim(item).eq.'Ue') THEN
79 write(*,*)'Specify the upper limit for x-axis on your plot:'
read(*,*,err=79) Up_lim_E
!
!............ run FAST smearing for the current unsmeared DOS/LDOS
!
ELSE IF(Smeared.eq.'F'.and.Yes_Job.eq.'Y'.and.trim(item).eq.'CS') THEN
do i=1,ngroup
call smear_fast(filen(i),lenght(i),filen(i),lenght(i), &
Num_B0,B0_min,B0_max,N0_min,N0_max, &
Nbands0(i),Nbands1(i),iFlag,E_step,iErr)
end do
if(iErr.eq.0) Yes_Fast=.true.
!
!............ quit: return to the main routine
!
ELSE IF(trim(item).eq.'Q') THEN
go to 200
ELSE
go to 101
END IF
go to 21
!............. error
101 write(*,*)'Incorrect item number! Try again!'
go to 21
!
!................................................................
!.... ........ END OF THE MAIN DOS MENU .........................
!................................................................
!
!............... errors!
100 write(*,*)'FATAL: error while opening <brill.dat> file!'
go to 200
120 write(*,*)'FATAL: error while reading <brill.dat> file!'
go to 200
140 write(*,*)'FATAL: internal inconsistency in <brill.dat> file!'
!
!............ finish
200 deallocate (E) ; deallocate (B_step) ; deallocate (B_step1) ; deallocate (B0_min)
deallocate (B0_max) ; deallocate (B_min) ; deallocate (B_max) ; deallocate (N_min)
deallocate (N_max) ; deallocate (N0_min) ; deallocate (N0_max)
deallocate(Nbands0) ; deallocate(Nbands1)
if(k_ref_alloc) deallocate(k_ref)
if(iFlag.eq.1) then
deallocate(PSI2) ; deallocate(Point) ; deallocate(Radius)
deallocate(Flag) ; deallocate(method)
deallocate(v_atm) ; deallocate(v_spec)
deallocate(band_yes) ; deallocate(which_task)
end if
end subroutine prep_dos
subroutine do_dos(NIT,iFlag,E,B_step,Num_B,B_min,B_max, &
Disp,Smeared,Nbands0,Nbands1,factor)
!.....................................................................
! Calculates DOS and LDOS and writes it into file UNIT=NIT.
!.....................................................................
! iFlag = 0 - only total DOS needs to be calculated;
! iFlag = 1 - both total and projected DOS need to be calculated.
!.....................................................................
! Smeared=.true. - the smearing is provided as well as the 3rd and 5th
! columns in the file (unit=NIT) for the DOS and LDOS,
! respectively.
! Smeared=.false. - the smearing is not provided, i.e. we write DOS
! and LDOS to the columns 2 and 3, respectively.
!.....................................................................
use param
use dos
implicit none
real*8 E(NKPTS,NBANDS),B_min(NBANDS),B_max(NBANDS),B_step(NBANDS)
integer i_sort(4),iFlag,NIT,Num_B,Nbands0,Nbands1,i,k,iPh,NB,notet,it
integer k0123(4),nk
real*8 E0123(4),A0123(4),Disp,factor,tiny,pos_num
real*8 E0,E1,B_low,B_high,el_num,avr_en,S_tot1,E_step,energy,tot,proj
real*8 S_tot,S_proj,S_tot_sm,S_proj_sm,tot_NB,proj_NB,tot_NB_sm,proj_NB_sm
real*8,dimension(:,:),allocatable :: psi3
logical Smeared
data tiny/0.001/
!
!........ obtain exact energy boundaries [E0,E1] between
! Nbands0 and Nbands1
!
E0=1000000.0 ; E1=-E0
do i=Nbands0,Nbands1
do k=1,NKPTS
if(E(k,i).lt.E0) E0=E(k,i)
if(E(k,i).gt.E1) E1=E(k,i)
end do
end do
!
!.......... prepare psi3 as a sum of psi2 over all PDOS tasks
!
if(iFlag.eq.1) then
allocate(psi3(NKPTS,NBANDS)) ; psi3=0.0d0
do nk=1,NKPTS
do nb=1,NBANDS
do it=1,Ntask
if(which_task(it)) psi3(nk,nb)=psi3(nk,nb)+PSI2(nk,nb,it)
end do
end do
end do
end if
!
!......................................................................
!.............. main loop over "physical" bands (1,...,Num_B) .........
! with the step E_step=B_step(phys.band)
!......................................................................
! el_num - number of electrons inside every band (it is calculated
! by the Simpson's method directly by integrating the total
! DOS with respect to the energy inside every band)
! avr_en - average energy for every band found
! energy - current value of the energy within the physical band
!......................................................................
!
!................. general loop over "physical" bands
!
DO 100 iPh=1,Num_B
!....... define actual boundaries of the bands
if(B_min(iPh).lt.E0.and.B_max(iPh).lt.E0) go to 100
if(B_min(iPh).gt.E1.and.B_max(iPh).gt.E1) go to 100
if(B_step(iPh).lt.tiny) then
write(*,*) 'WARNING! Band ',iPh, &
' will be missing due to a very small step!'
go to 100
end if
B_low=B_min(iPh) ; B_high=B_max(iPh)
! if(B_low.lt.E0) B_low=E0
! if(B_high.gt.E1) B_high=E1
write(*,'(a14,i3,a14,f10.5)') &
'.... The band ',iPh,' starts at E= ',B_low-tiny
if(iFlag.eq.0) then
if(Smeared) then
write(NIT,'(f10.5,a)') B_low-tiny,' 0.0 0.0'
else
write(NIT,'(f10.5,a)') B_low-tiny,' 0.0'
end if
else
if(Smeared) then
write(NIT,'(f10.5,a)') B_low-tiny,' 0.0 0.0 0.0 0.0'
else
write(NIT,'(f10.5,a)') B_low-tiny,' 0.0 0.0'
end if
end if
!....... initialise number of electrons in the band and the average
! energy
el_num = 0.0 ; avr_en = 0.0 ; S_tot1 = 0.0
E_step=B_step(iPh) ; energy=B_low-E_step
write(*,*) energy, E_step,iPh,B_step(iPh)
!
!....... energy loop inside current "physical" band
!
50 energy=energy+E_step
!
!________ get contributions from every tetrahedra to:
! total DOS: S_tot ; smeared - S_tot_sm
! projected DOS: S_proj ; smeared - S_proj_sm
!
S_tot=0.0 ; S_proj=0.0 ; S_tot_sm=0.0 ; S_proj_sm=0.0
!
!................. loop over bands inside the group ...................
!
do 90 NB=Nbands0,Nbands1
!____ asks whether the band NB enters in some island
if(iFlag.eq.1) then
if(band_yes(NB).eq.'n') go to 90
end if
tot_NB=0.0 ; proj_NB=0.0 ; tot_NB_sm=0.0 ; proj_NB_sm=0.0
!
!............ loop over all the tetrahedra
!
do 80 notet=1,Ntetra
!
!___________ sort 4 edges of the tetrahedra in increasing order of
! their energies for the band NB:
! i_sort(new_order_of_edges) - old order of edges of the tetrahedra;
!____ energies will be ordered in such a way that:
! E(k0,NB) =< E(k1,NB) =< E(k2,NB) =< E(k3,NB) ):
!
call sort(E(k_ref(notet,1),NB),E(k_ref(notet,2),NB), &
E(k_ref(notet,3),NB),E(k_ref(notet,4),NB),i_sort)
!
!__________ correct order of k-points for corners 0,1,2,3 in k0123;
! energies on every corner in E01234;
! the weighting function on the corners in A0123:
!
do k=1,4
k0123(k) = k_ref(notet,i_sort(k))
E0123(k) = E(k0123(k),NB)
!_________________ for PDOS sum up all chosen
if(iFlag.eq.1) A0123(k) = psi3(k0123(k),NB)
end do
!
!___________ calculate the contributions to both total (tot) and
! projected (proj) DOS:
!
call do_contr(tot,proj,A0123,E0123,energy,iFlag)
tot_NB = tot_NB + tot
proj_NB = proj_NB + proj
!
!___________ calculate smeared DOS and LDOS
!
if(Smeared) then
call do_contr_sm(Disp,tot,proj,A0123,E0123,energy,iFlag)
tot_NB_sm = tot_NB_sm + tot
proj_NB_sm = proj_NB_sm + proj
end if
80 end do
!
!_______ add the band values to form the total contributions
S_tot = S_tot + tot_NB
S_proj = S_proj + proj_NB
S_tot_sm = S_tot_sm + tot_NB_sm
S_proj_sm = S_proj_sm + proj_NB_sm
90 end do
!
!____ total contribution
!
S_tot = S_tot * factor
S_tot_sm = S_tot_sm * factor
S_proj = S_proj * factor
S_proj_sm = S_proj_sm * factor
!
!________ estimate the number of "electrons" (per cell)
!
el_num = el_num + 0.5 * ( S_tot1 + S_tot ) * E_step
avr_en = avr_en + 0.5 * ( S_tot1*(energy-E_step) + &
S_tot*energy ) * E_step
S_tot1 = S_tot
!
!........ write S_tot, S_proj, S_tot_sm and S_proj_sm to the file
!
if(iFlag.eq.0) then
if(Smeared) then
write(NIT,'(f10.5,2(x,e12.6))') energy, pos_num(S_tot), &
pos_num(S_tot_sm)
else
write(NIT,'(f10.5,2(x,e12.6))') energy, pos_num(S_tot)
end if
else
if(Smeared) then
write(NIT,'(f10.5,4(x,e16.6))') &
energy,pos_num(S_tot),pos_num(S_tot_sm),pos_num(S_proj),&
pos_num(S_proj_sm)
else
write(NIT,'(f10.5,2(x,e12.6))') energy, pos_num(S_tot), &
pos_num(S_proj)
end if
end if
!
!....... repeat the cycle for the next energy untill B_max(iPh)
!
if(energy+E_step.le.B_high) go to 50
!
!....... finish with this band
!
if(iFlag.eq.0) then
if(Smeared) then
write(NIT,'(f10.5,a)') B_high+tiny,' 0.0 0.0'
else
write(NIT,'(f10.5,a)') B_high+tiny,' 0.0'
end if
else
if(Smeared) then
write(NIT,'(f10.5,a)') B_high+tiny,' 0.0 0.0 0.0 0.0'
else
write(NIT,'(f10.5,a)') B_high+tiny,' 0.0 0.0'
end if
end if
write(*,'(a14,i3,a12,f10.5)') &
'.... The band ',iPh,' ends at E= ',B_high+tiny
write(*,'(a29,f10.5)') '_____> Number of electrons = ',el_num
if(nint(el_num).eq.0) then
write(*,'(a39)') '_____> Average energy = ** undefined **'
else
write(*,'(a24,f10.5,a3)') &
'_____> Average energy = ',avr_en/nint(el_num),' eV'
end if
100 end do
if(iFlag.eq.1) deallocate(psi3)
end subroutine do_dos
!==========================================================================
subroutine smear_fast(filen1,lenght1,filen,lenght, &
Num_B0,B0_min,B0_max,N0_min,N0_max, &
Nbands0,Nbands1,iFlag,step,iErr)
!.....................................................................
! iFlag = 0 - only total DOS needs to be calculated;
! iFlag = 1 - both total and projected DOS need to be calculated.
!.....................................................................
! filen1(1:lenght1) - file with the input (raw) DOS
! filen(1:lenght)//'_' - file with the output (smeared) DOS
! step - energy step for the final (smeared) DOS
! Dispers - dispersion for the Gaussian used for smearing
! [Emin,Emax] - gives the energy interval
!.....................................................................
! WARNING! Works correctly only for complete physical bands enclosed
! in [Nbands0,Nbands1]!
!.....................................................................
use param
use kpoints
use dos
implicit none
real*8, parameter :: pi=3.1415927,tiny=0.000001
character line*80,filen*12,filen1*12
real*8 Emin,Emax,s1,s2,en,tot,proj,s_norm,sl_norm,pos_num
real*8 tot_Ph,proj_Ph,ee,expd,factor
real*8,dimension(:),allocatable :: e,dos0,dosl
real*8,dimension(:),allocatable :: Wg_tot,Wg_proj
real*8 B0_min(NBANDS),B0_max(NBANDS),step,W,a,s
integer N0_min(NBANDS),N0_max(NBANDS)
integer iErr,Num_B0,lenght,iFlag,iPh,iPh_min,iPh_max,NB0,NB1,NB,NKP,i,j
integer Npoints,n,lenght1,Nbands0,Nbands1,it
logical alloc
iErr=0
alloc=.false.
!
!............ multiplication factor if ISPIN=2
if(ispin.eq.1) then
factor=2.0
else
factor=1.0
end if
!
!............ calculate prefactors Wg_tot and Wg_proj for every physical
! band iPh
!
allocate(Wg_tot(NBANDS))
allocate(Wg_proj(NBANDS))
write(*,'(a)')'>>>>>>> Structure of physical bands <<<<<<<'
do iPh=1,Num_B0
if(Nbands0.ge.N0_min(iPh) .and. Nbands0.le.N0_max(iPh)) iPh_min=iPh
if(Nbands1.ge.N0_min(iPh) .and. &
Nbands1.le.N0_max(iPh)) iPh_max=iPh
Wg_tot(iPh)=(N0_max(iPh)-N0_min(iPh)+1)*factor
if(iFlag.eq.0) then
write(*,'(a,i2,a,i3,a1,i3,a,e12.6)') &
'Ph.band= ',iPh,' states= [',N0_min(iPh),',',N0_max(iPh), &
'] posesses weight(tot)= ',Wg_tot(iPh)
else
NB0=Nbands0
if(N0_min(iPh).gt.NB0) NB0=N0_min(iPh)
NB1=Nbands1
if(N0_max(iPh).lt.NB1) NB1=N0_max(iPh)
W=0.0d0
do NB=NB0,NB1
do NKP=1,NKPTS
s=0.0d0
do it=1,Ntask
if(which_task(it)) s=s+PSI2(NKP,NB,it)
end do
W=W+WTKPT(NKP)*s
end do
end do
Wg_proj(iPh)=W*factor
write(*,'(a,i2,a,i3,a1,i3,a,e12.6,a,e12.6)') &
'Ph.band= ',iPh,' states= [',N0_min(iPh),',',N0_max(iPh), &
'], weight(tot)= ',Wg_tot(iPh), &
' and weight(proj)=',Wg_proj(iPh)
end if
end do
write(*,'(a,i2,a,i2)') &
'Active phys. bands are: from ',iPh_min,' to ',iPh_max
!
!...... open data file
!
open(1,file=filen1(1:lenght1),form='formatted',status='old',err=200)
read(1,'(a)') line
i=0
10 i=i+1
if(iFlag.eq.0) then
read(1,*,err=201,end=11) a,a
else
read(1,*,err=201,end=11) a,a,a
end if
go to 10
11 Npoints=i-1
rewind(1)
allocate(e(npoints)) ; allocate(dos0(npoints)) ; allocate(dosl(npoints))
alloc=.true.
!
!.....................................................................
read(1,'(a)') line
do i=1,Npoints
if(iFlag.eq.0) then
read(1,*,err=201) e(i),dos0(i)
else
read(1,*,err=201) e(i),dos0(i),dosl(i)
end if
end do
close(1)
!
!.... set the total number of points and the energy interval
!
n=i-1
Emin=e(1)-Dispers*Broad_Band ; Emax=e(n)+Dispers*Broad_Band
write(*,*)'WARNING! Total # of data points is ',n
write(*,'(1x,a28,e12.6,a1,e12.6,a1)') &
'WARNING! Energy interval = [',Emin,',',Emax,']'
!
!.......... open an output file for the final DOS/LDOS
!
write(*,'(a)') &
' Writing data to the output file '//filen(1:lenght)//'_ ...'
open(1,file=filen(1:lenght)//'_',form='formatted',status='unknown')
write(1,'(a)') line
!
!.......... do the smearing
!
s1=2*Dispers*Dispers ; s2=1./sqrt(s1*pi) ; s1=1./s1
en=Emin-step
15 en=en+step
tot=0.0 ; proj=0.0
do iPh=iPh_min,iPh_max
s_norm=0.0 ; sl_norm=0.0 ; tot_Ph=0.0 ; proj_Ph=0.0
do 16 j=1,n
if(e(j).lt.B0_min(iPh)) go to 16
if(e(j).gt.B0_max(iPh)) go to 17
ee=en-e(j) ; expd=dexp(-s1*ee*ee)
tot_Ph=tot_Ph+dos0(j)*expd ; s_norm=s_norm+dos0(j)
if(iFlag.eq.1) then
proj_Ph=proj_Ph+dosl(j)*expd
sl_norm=sl_norm+dosl(j)
end if
16 end do
17 if(s_norm.gt.tiny) tot = tot + Wg_tot(iPh)*tot_Ph/s_norm*s2
if(iFlag.eq.1.and.sl_norm.gt.tiny) &
proj = proj + Wg_proj(iPh)*proj_Ph/sl_norm*s2
end do
if(iFlag.eq.0) then
write(1,'(f10.5,2(x,e12.6))') en,pos_num(tot)
else
write(1,'(f10.5,2(x,e12.6))') en, pos_num(tot), pos_num(proj)
end if
if(en.lt.Emax) go to 15