tddft.f90

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! Copyright (C) 2014 K. Krieger, J. K. Dewhurst, S. Sharma and E. K. U. Gross.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.

subroutine tddft
use modmain
use modtddft
use moddftu
use modmpi
use modomp
use modramdisk
use modtest
implicit none
if (tshift) then
  write(*,*)
  write(*,'("Error(tddft): use tshift = .false. for the ground-state run")')
  write(*,*)
  stop
end if
! initialise TDDFT variables
call tdinit
! set the stop signal to .false.
tstop=.false.
!---------------------------------!
!    main loop over time steps    !
!---------------------------------!
if (mp_mpi) write(*,*)
! synchronise MPI processes
call mpi_barrier(mpicom,ierror)
do itimes=itimes0,ntimes-1
  if (mp_mpi) then
    write(*,'("Info(tddft): time step ",I8," of ",I8,",   t = ",G18.10)') &
     itimes,ntimes-1,times(itimes)
  end if
! reset the OpenMP thread variables
  call omp_reset
! check for STOP file
  call checkstop
! write all files on last loop
  if ((itimes == ntimes-1).or.tstop) wrtdsk=.true.
! flag for writing observables at this time step
  ttswrite=.false.
  if (ntswrite(1) > 0) then
    if (mod(itimes-1,ntswrite(1)) == 0) then
      if ((itimes == 1).or.(itimes >= ntswrite(2))) ttswrite=.true.
    end if
  end if
! flag for calculating forces at this time step
  ttsforce=(mod(itimes-1,ntsforce) == 0)
! evolve the wavefunctions across a single time step
  call timestep
! generate the density and magnetisation at current time step
  call rhomag
! compute the gauge-invariant current j(r) if required
  if (tjr) call genjr
! time step the induced A-field
  if (tafindt) call afindtstep
! calculate the electric field
  call genefieldt
! compute the time-dependent Kohn-Sham potential and magnetic field
  call potkst
! add the fixed spin moment effective field if required
  call addbfsm
! DFT+U
  if (dftu /= 0) then
    call gendmatmt
    call genvmatmt
    call vmatmtsc
  end if
! compute the total energy
  call energytd
! calculate the atomic forces if required
  if (tforce.and.ttsforce) call force
! time step the atomic positions for Ehrenfest dynamics using forces calculated
! during the previous TDDFT run
  if (tatdisp.and.ttsforce) call atptstep(forcet(:,:,itimes))
! write general TDDFT output
  if (mp_mpi) call writetddft
! write optional TDDFT output
  if (ttswrite) then
! write time-dependent DOS
    if (tddos) call writetddos
! write muffin-tin L, S and J if required
    if (tdlsj) call writetdlsj
! write the k-point dependent total current
    if (tdjtk) call writetdjtk
! write the k-point dependent excited density and magnetisation
    if (tdxrmk) call writexrmk
  end if
  if (tstop) exit
end do
filext='.OUT'
! restore original input parameters
tforce=tforce0
tfav0=tfav00
tjr=tjr0
tatdisp=.false.
! write the total current of the last step to test file
call writetest(460,'total current of last time step',nv=3,tol=5.d-4,rva=jtot)
! synchronise MPI processes
call mpi_barrier(mpicom,ierror)
end subroutine