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mainmenu.f90
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mainmenu.f90
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subroutine mainmenu()
use atoms
use code
use param
use kpoints
use dos
use siesta_EIG
implicit none
character problem*3,item*2
logical Err
!................ ask about the problem to solve
!
10 write(*,*)'.....................................................'
write(*,*)'Choose the problem to solve:'
write(*,*)
write(*,*)'============== DOS options ======================='
if(yeskp .and. yesen) then
write(*,*)'=====> 1. Method of Tetrahedra (Blochl) <=========='
write(*,*)' { You must have [band.out, brill.dat] from TETR }'
write(*,*)' Cd. Choose dispersion for the DOS smearing'
write(*,*)' TD. Total DOS'
if(Which_Code.eq.' VASP') write(*,*)' PD. Projected DOS calculation'
end if
if(Which_Code.eq.'SIESTA') then
write(*,*)'============> 2. Sum of Gaussians <================'
write(*,*)' DO. Total DOS: you need [seed].EIG'
write(*,*)' PD. Projected DOS: you need [seed].PDOS file'
end if
write(*,*)
write(*,*)'============== DENSITY options ==================='
if(Which_Code.eq.' VASP') then
write(*,*) ' D. total/partial electron density, electrostatic potential'
else
write(*,*) ' D. total or partial electron density; electrostatic potential'
end if
if((Which_Code.eq.' VASP' .and. ispin.eq.2) .or. Which_Code.eq.'SIESTA') &
write(*,*) 'SD. total or partial spin density; electrostatic potential'
write(*,*)
write(*,*)'============== ELECTR. potential options ========='
write(*,*)'CP. Coulomb potential (point,line,plane)'
if(Which_Code.eq.'SIESTA') then
write(*,*)'============== OTHER ============================='
if(yesrlx) write(*,*)'Ck Check if SIESTA relaxation finished properly'
end if
write(*,*)
write(*,*)' Q. Quit'
write(*,*)
write(*,*)'------------>'
read(*,'(a)',err=11) item
![DSm]_____ total DOS for various smearing parameters
if(trim(item).eq.'Cd' .and. yeskp .and. yesen) then
problem='DSm'
call ask_spin(jspin)
call prep_disp()
![PRO]_____ projected DOS
else if(trim(item).eq.'PD') then
if(yeskp .and. yesen .and. Which_Code.eq.' VASP') then
problem='PRO'
call ask_spin(jspin)
call get_psi2_from_vasp(Err)
call prep_dos(1)
else if(Which_Code.eq.'SIESTA') then
call ask_spin(jspin)
call read_siesta_pdos(jspin)
end if
![tDS]_____ total DOS: run an interactive
! program to sum contributions from every tetrahedra (those were built
! earlier by the 1st part of the code.
else if(trim(item).eq.'TD' .and. yeskp .and. yesen) then
problem='tDS'
call ask_spin(jspin)
call prep_dos(0)
else if(Which_Code.eq.'SIESTA' .and. trim(item).eq.'DO') then
problem='tDS'
call ask_spin(jspin)
call dos_from_EIG(jspin)
![MAP]_____ Prepare output files for the densities in the format
! understandable by plotters (i.e. when the coordinates are in
! Angstroms (instead of being through the grid numbers) and the
! density is along a line or in a plane: run an interactive program
![D]_________ plot the charge density in the case of DNS and quit
else if(trim(item).eq.'D') then
problem='DNS'
call density(.false.)
![SD]_________ plot the spin density in the case of DNS and quit
else if(trim(item).eq.'SD' .and. ispin.eq.2 ) then
problem='DNS'
call density(.true.)
![CP]__________ calculate Coulomb potential for point charges
!
else if(trim(item).eq.'CP') then
problem='Mad'
call lev_coulmb()
![Ck]__________ check siesta forces and if the relaxation finished
!
else if(trim(item).eq.'Ck' .and. Which_Code.eq.'SIESTA' .and. yesrlx) then
problem='Chk'
call check_siesta_forces()
else if(trim(item).eq.'Q') then
return
end if
go to 10
11 write(*,*) "Incorrect item number! Try again!"
go to 10
end subroutine mainmenu
subroutine ask_spin(jspin)
!.................................................................
! in the case of spin-polarised calculation (ispin=2)
! ask for which spin: 1 or 2
!.................................................................
! jspin = 1 - non spin-polarised calculation
! 1 - spin polarised, spin UP
! 2 - spin polarised, spin DOWN
!.................................................................
use param
implicit none
integer jspin
1 if(ispin.eq.1) then
jspin=1
else if(ispin.eq.2) then
write(*,*)'Specify which spin: up (1) or down (2)?'
read(*,*,err=1) jspin
if(jspin.eq.1) then
write(*,*) 'DOS will be calculated for spin UP'
else if(jspin.eq.2) then
write(*,*) 'DOS will be calculated for spin DOWN'
else
go to 1
end if
end if
end subroutine ask_spin
subroutine check_siesta_forces()
use param
use atoms
use code
implicit none
character line*200
integer LinEnd(100),LinPos(100),NumLin,iErr,nat,i,at,i1
real*8 f(3),ff,ftol
write(*,'(a)')'... Reading forces from the main SIESTA output '//trim(nameout)//'...'
open(19,file=trim(nameout),status='old',form='formatted',err=10)
!___________ check if relaxation was successful
call find_string('outcoor: Relaxed atomic coordinates',35,line,19,.true.,iErr)
if(iErr.eq.0) then
write(*,*)'GOOD: this calculation HAS FINISHED!'
else
write(*,*)'WARNING: this calculation has NOT finished!'
end if
!..................... check individual forces
20 write(*,*)'Specify force tolerance for checking:'
read(*,*,err=20) ftol ; if(ftol.lt.0.0) ftol=abs(ftol)
!___________ find the last forces
rewind(19) ; i=0
1 call find_string('siesta: Atomic forces (eV/Ang):',31,line,19,.true.,iErr)
if(iErr.eq.0) then
i=i+1 ; go to 1
end if
write(*,*)'... Found the forces ',i,' times ...'
rewind(19) ; i1=0
2 call find_string('siesta: Atomic forces (eV/Ang):',31,line,19,.true.,iErr)
i1=i1+1 ; if(i1.lt.i) go to 2
!___________ read and check the last forces
do at=1,NIONS
call CutStr(Line,NumLin,LinPos,LinEnd,19,0,iErr)
if(NumLin.eq.5) then
read(line(LinPos(2):LinEnd(5)),*,err=40) nat,(f(i),i=1,3)
else if(NumLin.eq.4) then
read(line(LinPos(1):LinEnd(4)),*,err=40) nat,(f(i),i=1,3)
end if
write(*,*) nat,(f(i),i=1,3)
if(at.ne.nat) go to 40
ff=sqrt(f(1)*f(1)+f(2)*f(2)+f(3)*f(3))
! write(*,'(i5,5x,3a)') at,(relax_flag(j,nat),j=1,3)
if( (relax_flag(1,nat).eq.'T' .and. abs(f(1)).gt.ftol) .or. &
(relax_flag(2,nat).eq.'T' .and. abs(f(2)).gt.ftol) .or. &
(relax_flag(3,nat).eq.'T' .and. abs(f(3)).gt.ftol) ) &
write(*,'(a,3(x,f10.5),a,i5,a,f10.5)') &
'WARNING: large force ( ',f,' ) on atom =',nat,' abs= ',ff
end do
write(*,*)'Finished checking individual atomic forces ...'
write(*,*)'Found ',nat,' atoms in the system'
call CutStr(Line,NumLin,LinPos,LinEnd,19,0,iErr)
if(NumLin.eq.5) then
read(line(LinPos(3):LinEnd(5)),*,err=40) (f(i),i=1,3)
else if(NumLin.eq.4) then
read(line(LinPos(2):LinEnd(4)),*,err=40) (f(i),i=1,3)
end if
ff=sqrt(f(1)*f(1)+f(2)*f(2)+f(3)*f(3))
write(*,'(a,3(f10.5,x),a,f10.5)') '... Checking the net force => ',f,' abs= ',ff
close(19) ; return
10 write(*,*)'FATAL! Cannot open SIESTA on-screen output file'
close(19) ; return
40 write(*,*)'ERROR reading SIESTA forces from on-screen output file'
close(19)
end subroutine check_siesta_forces