NECICodeEnd Subroutine

subroutine NECICodeEnd(tCPMD, tVASP)


Type IntentOptional Attributes Name
logical, intent(in) :: tCPMD
logical, intent(in) :: tVASP


Source Code

Source Code

subroutine NECICodeEnd(tCPMD, tVASP)
    != End the NECI code.  This contains all the termination
    != procedures for the code (as opposed to the system in general): e.g. for
    != the memory handling scheme, the timing routines, any parallel routines etc.
    != In:
    !=    tCPMD: True if doing a CPMD-based calculation.
    !=    tVASP: True if doing a VASP-based calculation.

    ! Utility modules
    use MemoryManager, only: LeaveMemoryManager
    use timing_neci, only: end_timing, print_timing_report
    use SystemData, only: tMolpro, tMolproMimic, called_as_lib, arr, brr, g1, &
                          tagArr, tagBrr, tagG1
    use DeterminantData, only: FDet, tagFDet
#ifdef USE_MPI
    use Parallel_neci, only: MPIEnd
    USE MolproPlugin

    implicit none
    logical, intent(in) :: tCPMD, tVASP
    INTEGER :: rank, ierr


    ! Cleanup any memory that hasn't been deallocated elsewhere, and isn't
    ! immediately obvious where to deallocate it...

    if (.not. tCPMD .and. .not. called_as_lib) call LeaveMemoryManager()
    call end_timing()
    call print_timing_report()

#ifdef USE_MPI
! Tell Molpro plugin server that we have finished
    CALL MolproPluginTerm(0)
! CPMD and VASP have their own MPI initialisation and termination routines.
    call MPIEnd(molpro_plugin .or. (tMolpro .and. (.not. tMolproMimic)) .or. tCPMD .or. tVASP .or. called_as_lib)

end subroutine NECICodeEnd