NECICodeInit Subroutine

subroutine NECICodeInit(tCPMD, tVASP, call_as_lib, MemSize)


Type IntentOptional Attributes Name
logical, intent(in) :: tCPMD
logical, intent(in) :: tVASP
logical, intent(in) :: call_as_lib
integer(kind=int64), intent(in), optional :: MemSize


Source Code

Source Code

        subroutine NECICodeInit(tCPMD, tVASP, called_as_lib, MemSize)
            import :: dp, int64
            implicit none
            logical, intent(in) :: tCPMD, tVASP, called_as_lib
            integer(int64), intent(in), optional :: MemSize
        end subroutine
    end interface

    def_default(iCacheFlag_, iCacheFlag, 0)
    def_default(tCPMD_, tCPMD, .false.)
    def_default(tVASP_, tVASP, .false.)
    def_default(tMolpro, tMolpro_local, .false.)
    def_default(called_as_lib, call_as_lib, .false.)
    def_default(FCIDUMP_name, int_name, 'FCIDUMP')
    def_default(filename, filename_in, '')

#ifdef SX
    call stop_all(this_routine, 'The NEC compiler does not produce a working &
                                &version of NECI.')

    neci_MPIInit_called = .false.
    neci_MPINodes_called = .false.

    ! Do the program initialisation.
    call NECICodeInit(tCPMD_, tVASP_, called_as_lib, MemSize)

    proc_timer%timer_name = 'NECICUBE  '
    call set_timer(proc_timer)

!   See ReadInputMain.  Causes the command line arguments to be checked for the input filename.
    toverride_input = .false.

    if (tMolpro) then
        IF (molpro_plugin) THEN
            FCIDUMP_name = TRIM(molpro_plugin_fcidumpname)
            FCIDUMP_name = adjustl(int_name)
        END IF
        inquire (file="FCIQMC_input_override", exist=toverride_input)
        if (toverride_input) then
            Filename = "FCIQMC_input_override"
            IF (molpro_plugin) THEN
                filename = TRIM(molpro_plugin_datafilename)
                filename = filename_in
            end if
            MolproID = ''
            if (iProcIndex == Root) then
                !Now, extract the unique identifier for the input file that is read in.
#ifdef old_and_buggy
                i = 14
                j = 1
                do while (filename(i:i) /= ' ')
                    MolproID(j:j) = filename(i:i)
                    i = i + 1
                    j = j + 1
                end do
                i = INDEX(filename, '/', .TRUE.) + 1
                j = INDEX(filename(i:), 'NECI'); IF (j /= 0) i = i + j - 1
                MolproID = filename(i:MIN(i + LEN(MolproID) - 1, LEN(filename)))
                write(stdout, "(A,A)") "Molpro unique filename suffix: ", MolproID
            end if
        end if
    end if

    if (.not. (tCPMD_ .or. tVASP_)) then
        ! CPMD and VASP calculations call the input parser *before* they call
        ! NECICore.  This is to allow the NECI input filename(s) to be specified
        ! easily from within the CPMD/VASP input files.
        call ReadInputMain(Filename, toverride_input, kp)
    end if

    call MPINodes(tUseProcsAsNodes)  ! Setup MPI Node information - this is dependent upon knowing the job type configurations.

    call NECICalcInit(iCacheFlag_)

!   Actually do the calculations we're meant to.  :-)
    call CalcDoCalc(kp)

!   And all done: pick up after ourselves and settle down for a cup of tea.
    call NECICalcEnd(iCacheFlag_)

    call halt_timer(proc_timer)

    if (tMolpro .and. (.not. toverride_input) .and. (.not. tMolproMimic)) then
        !Delete the FCIDUMP unless we are overriding the input, or mimicing molpro run-time behaviour
        if (iProcIndex == 0) then
            inquire (file='FCIDUMP', exist=tFCIDUMP_exist)
            if (tFCIDUMP_exist) then
                iunit = get_free_unit()
                open(iunit, file=FCIDUMP_name, status='old', form='formatted')
            end if
        end if
    end if
    call NECICodeEnd(tCPMD_, tVASP_)

End Subroutine NECICore

subroutine NECICodeInit(tCPMD, tVASP, call_as_lib, MemSize)
    use MolproPlugin
    != Initialise the NECI code.  This contains all the initialisation
    != 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: InitMemoryManager
    use timing_neci, only: time_at_all, init_timing
    use Parallel_neci, only: MPIInit
    use SystemData, only: tMolpro
    use CalcData, only: s_global_start
    use constants, only: dp, int64
    use util_mod, only: neci_etime

    implicit none
    logical, intent(in) :: tCPMD, tVASP, call_as_lib
    integer(int64), intent(in), optional :: MemSize
    real(dp) :: tend(2)

    time_at_all = .not. call_as_lib

    ! MPIInit contains dummy initialisation for serial jobs, e.g. so we
    ! can refer to the processor index being 0 for the parent processor.
    Call MPIInit(tCPMD .or. tVASP .or. tMolpro .or. call_as_lib) ! CPMD and VASP have their own MPI initialisation and termination routines.

    ! Measure when NECICore is called. We need to do this here, as molcas
    ! and molpro can call NECI part way through a run, so it is no use to time
    ! from when the _process_ began.
    ! As this can use MPI_WTIME, we can only call this after the MPIInit call
    s_global_start = neci_etime(tend)

    ! find out whether this is a Molpro plugin
    CALL MolproPluginInit(tMolpro)
    ! end find out whether this is a Molpro plugin
    ! If we use MPI_WTIME for timing, we have to call MPIInit first
    call init_timing()

    if (.not. TCPMD) then
        call InitMemoryManager(MemSize)
    end if
    call environment_report(tCPMD)

end subroutine NECICodeInit