unit_test_helper_fcidumps.F90 Source File


Source Code

#include "macros.h"

module unit_test_helper_fcidumps
    use constants, only: dp, eps
    use dSFMT_interface, only: genrand_real2_dSFMT
    use util_mod, only: operator(.div.)
    use orb_idx_mod, only: SpinProj_t, calc_spin_raw, sum
    use gasci, only: GASSpec_t
    better_implicit_none
    private
    public :: FciDumpWriter_t, BenzeneDimerFciDumpWriter_t, RandomFcidumpWriter_t, &
        InputWriter_t, Writer_t, generate_uniform_integrals, HeFciDumpWriter_t

    type, abstract :: Writer_t
        ! I would like it to be:
        ! character(:), allocatable :: filepath
        ! but for gfortran <= 4.8.5 it has to be
        character(512) :: filepath
    contains
        procedure :: write
        procedure(to_unit_writer_t), deferred :: write_to_unit
    end type

    abstract interface
        subroutine to_unit_writer_t(this, iunit)
            import :: Writer_t
            implicit none
            class(Writer_t), intent(in) :: this
            integer, intent(in) :: iunit
        end subroutine
    end interface


    type, abstract, extends(Writer_t) :: InputWriter_t
    end type



    type, abstract, extends(Writer_t) :: FciDumpWriter_t
    end type

    type, extends(FciDumpWriter_t) :: RandomFcidumpWriter_t
        integer :: n_el, n_spat_orb
        real(dp) :: sparse, sparseT
        type(SpinProj_t) :: total_ms
        logical :: uhf, hermitian
    contains
        procedure :: write_to_unit => RandomFcidumpWriter_t_write
    end type


    type, extends(FciDumpWriter_t) :: BenzeneDimerFciDumpWriter_t
    contains
        procedure :: write_to_unit => BenzeneDimerFciDumpWriter_t_write_to_unit
    end type

    type, extends(FciDumpWriter_t) :: HeFciDumpWriter_t
    contains
        procedure :: write_to_unit => HeFciDumpWriter_t_write_to_unit
    end type


    interface RandomFcidumpWriter_t
        module procedure construct_RandomFciDumpWriter_t, construct_GAS_RandomFciDumpWriter_t
    end interface



contains

    subroutine RandomFcidumpWriter_t_write(this, iunit)
        class(RandomFcidumpWriter_t), intent(in) :: this
        integer, intent(in) :: iunit
        call generate_random_integrals(iunit, &
            this%n_el, this%n_spat_orb, this%sparse, this%sparseT, &
            this%total_ms, this%uhf, this%hermitian)
    end subroutine

    subroutine BenzeneDimerFciDumpWriter_t_write_to_unit(this, iunit)
        class(BenzeneDimerFciDumpWriter_t), intent(in) :: this
        integer, intent(in) :: iunit
        unused_var(this)
         write(iunit, '(A)') ' &FCI NORB= 12,NELEC= 12,MS2=  0,       '
         write(iunit, '(A)') ' ORBSYM= 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,'
         write(iunit, '(A)') ' ISYM=0 '
         write(iunit, '(A)') '&END '
         write(iunit, '(A)') '   0.30731092642        1    1    1    1'
         write(iunit, '(A)') '   0.11934262451E-07    2    1    1    1'
         write(iunit, '(A)') '   0.87237744247E-01    2    1    2    1'
         write(iunit, '(A)') '   0.30145062335        2    2    1    1'
         write(iunit, '(A)') '  -0.10049683709E-07    2    2    2    1'
         write(iunit, '(A)') '   0.32055553558        2    2    2    2'
         write(iunit, '(A)') '   0.16757441917E-08    3    1    1    1'
         write(iunit, '(A)') '   0.18122639424E-08    3    1    2    1'
         write(iunit, '(A)') '  -0.16711009733E-08    3    1    2    2'
         write(iunit, '(A)') '   0.87232752560E-01    3    1    3    1'
         write(iunit, '(A)') '  -0.10035113202E-08    3    2    2    1'
         write(iunit, '(A)') '  -0.57005274228E-08    3    2    3    1'
         write(iunit, '(A)') '   0.23210000571E-01    3    2    3    2'
         write(iunit, '(A)') '   0.30144898518        3    3    1    1'
         write(iunit, '(A)') '  -0.31873174866E-08    3    3    2    1'
         write(iunit, '(A)') '   0.27413804587        3    3    2    2'
         write(iunit, '(A)') '  -0.37449154950E-08    3    3    3    1'
         write(iunit, '(A)') '   0.24537800870E-08    3    3    3    2'
         write(iunit, '(A)') '   0.32055529927        3    3    3    3'
         write(iunit, '(A)') '   0.14086500086E-08    4    1    1    1'
         write(iunit, '(A)') '   0.15983672082E-08    4    1    2    1'
         write(iunit, '(A)') '   0.31545336153E-05    4    1    2    2'
         write(iunit, '(A)') '   0.67392927268E-08    4    1    3    1'
         write(iunit, '(A)') '   0.32625530307E-01    4    1    3    2'
         write(iunit, '(A)') '  -0.31521381521E-05    4    1    3    3'
         write(iunit, '(A)') '   0.46403246929E-01    4    1    4    1'
         write(iunit, '(A)') '   0.11719005311E-08    4    2    1    1'
         write(iunit, '(A)') '   0.61265386304E-05    4    2    2    1'
         write(iunit, '(A)') '   0.63361668417E-01    4    2    3    1'
         write(iunit, '(A)') '  -0.73143272219E-08    4    2    3    2'
         write(iunit, '(A)') '  -0.32698322529E-08    4    2    3    3'
         write(iunit, '(A)') '   0.50136267252E-01    4    2    4    2'
         write(iunit, '(A)') '   0.87654405436E-08    4    3    1    1'
         write(iunit, '(A)') '   0.63363712029E-01    4    3    2    1'
         write(iunit, '(A)') '  -0.88484000764E-08    4    3    2    2'
         write(iunit, '(A)') '  -0.61239475775E-05    4    3    3    1'
         write(iunit, '(A)') '  -0.17950778273E-08    4    3    3    2'
         write(iunit, '(A)') '  -0.11908148390E-08    4    3    3    3'
         write(iunit, '(A)') '   0.12235355196E-08    4    3    4    1'
         write(iunit, '(A)') '   0.21702045353E-06    4    3    4    2'
         write(iunit, '(A)') '   0.77875849140E-01    4    3    4    3'
         write(iunit, '(A)') '   0.30489089156        4    4    1    1'
         write(iunit, '(A)') '   0.28368255273        4    4    2    2'
         write(iunit, '(A)') '   0.12071463914E-08    4    4    3    1'
         write(iunit, '(A)') '   0.28927192965E-06    4    4    3    2'
         write(iunit, '(A)') '   0.32065860235        4    4    3    3'
         write(iunit, '(A)') '  -0.22510709159E-05    4    4    4    1'
         write(iunit, '(A)') '   0.12090407748E-08    4    4    4    3'
         write(iunit, '(A)') '   0.33121315402        4    4    4    4'
         write(iunit, '(A)') '  -0.54925244284E-06    5    1    1    1'
         write(iunit, '(A)') '  -0.69634013428E-08    5    1    2    1'
         write(iunit, '(A)') '  -0.32624257735E-01    5    1    2    2'
         write(iunit, '(A)') '   0.16214886796E-08    5    1    3    1'
         write(iunit, '(A)') '   0.31564355399E-05    5    1    3    2'
         write(iunit, '(A)') '   0.32625088340E-01    5    1    3    3'
         write(iunit, '(A)') '  -0.21501653363E-08    5    1    4    3'
         write(iunit, '(A)') '   0.27763528911E-01    5    1    4    4'
         write(iunit, '(A)') '   0.46403557653E-01    5    1    5    1'
         write(iunit, '(A)') '  -0.91585896190E-08    5    2    1    1'
         write(iunit, '(A)') '  -0.63361754419E-01    5    2    2    1'
         write(iunit, '(A)') '   0.11606515430E-07    5    2    2    2'
         write(iunit, '(A)') '   0.61278315897E-05    5    2    3    1'
         write(iunit, '(A)') '  -0.32231984360E-08    5    2    3    3'
         write(iunit, '(A)') '  -0.11817844024E-08    5    2    4    1'
         write(iunit, '(A)') '   0.21840059779E-06    5    2    4    2'
         write(iunit, '(A)') '  -0.15528273908E-01    5    2    4    3'
         write(iunit, '(A)') '  -0.33570384671E-08    5    2    4    4'
         write(iunit, '(A)') '   0.77873158310E-01    5    2    5    2'
         write(iunit, '(A)') '   0.11664959187E-08    5    3    1    1'
         write(iunit, '(A)') '   0.61304420779E-05    5    3    2    1'
         write(iunit, '(A)') '  -0.18590314574E-08    5    3    2    2'
         write(iunit, '(A)') '   0.63361253755E-01    5    3    3    1'
         write(iunit, '(A)') '  -0.62290279382E-08    5    3    3    2'
         write(iunit, '(A)') '  -0.22992920128E-08    5    3    3    3'
         write(iunit, '(A)') '   0.16827375720E-08    5    3    4    1'
         write(iunit, '(A)') '   0.43268275212E-01    5    3    4    2'
         write(iunit, '(A)') '  -0.21450552428E-06    5    3    4    3'
         write(iunit, '(A)') '   0.12286131184E-08    5    3    4    4'
         write(iunit, '(A)') '   0.21501150626E-08    5    3    5    1'
         write(iunit, '(A)') '  -0.21914705806E-06    5    3    5    2'
         write(iunit, '(A)') '   0.50135851332E-01    5    3    5    3'
         write(iunit, '(A)') '   0.29029375362E-06    5    4    2    2'
         write(iunit, '(A)') '  -0.14582556549E-08    5    4    3    1'
         write(iunit, '(A)') '   0.18489193971E-01    5    4    3    2'
         write(iunit, '(A)') '  -0.28845971020E-06    5    4    3    3'
         write(iunit, '(A)') '   0.27763758376E-01    5    4    4    1'
         write(iunit, '(A)') '  -0.37923866526E-08    5    4    4    2'
         write(iunit, '(A)') '  -0.14242634653E-08    5    4    4    4'
         write(iunit, '(A)') '   0.22493839982E-05    5    4    5    1'
         write(iunit, '(A)') '   0.12261076807E-08    5    4    5    2'
         write(iunit, '(A)') '  -0.30552133244E-08    5    4    5    3'
         write(iunit, '(A)') '   0.21216332588E-01    5    4    5    4'
         write(iunit, '(A)') '   0.30489127009        5    5    1    1'
         write(iunit, '(A)') '  -0.59814139359E-08    5    5    2    1'
         write(iunit, '(A)') '   0.32065784451        5    5    2    2'
         write(iunit, '(A)') '   0.24160943615E-08    5    5    3    1'
         write(iunit, '(A)') '  -0.29047835543E-06    5    5    3    2'
         write(iunit, '(A)') '   0.28368165065        5    5    3    3'
         write(iunit, '(A)') '   0.22495315001E-05    5    5    4    1'
         write(iunit, '(A)') '   0.20679412354E-08    5    5    4    2'
         write(iunit, '(A)') '  -0.51705229394E-08    5    5    4    3'
         write(iunit, '(A)') '   0.28878189785        5    5    4    4'
         write(iunit, '(A)') '  -0.27762800115E-01    5    5    5    1'
         write(iunit, '(A)') '   0.89403065779E-08    5    5    5    2'
         write(iunit, '(A)') '   0.11017752546E-08    5    5    5    3'
         write(iunit, '(A)') '   0.33121184745        5    5    5    5'
         write(iunit, '(A)') '  -0.10126421990E-05    6    1    2    1'
         write(iunit, '(A)') '  -0.37014458140E-08    6    1    2    2'
         write(iunit, '(A)') '   0.28494520275E-08    6    1    3    3'
         write(iunit, '(A)') '   0.25750044740E-06    6    1    4    2'
         write(iunit, '(A)') '   0.32983342330E-01    6    1    4    3'
         write(iunit, '(A)') '   0.37087378769E-08    6    1    4    4'
         write(iunit, '(A)') '   0.58844141751E-08    6    1    5    1'
         write(iunit, '(A)') '   0.32984972657E-01    6    1    5    2'
         write(iunit, '(A)') '  -0.25919897536E-06    6    1    5    3'
         write(iunit, '(A)') '   0.14896386948E-08    6    1    5    4'
         write(iunit, '(A)') '  -0.28273203998E-08    6    1    5    5'
         write(iunit, '(A)') '   0.34942087724E-01    6    1    6    1'
         write(iunit, '(A)') '  -0.16693880785E-06    6    2    1    1'
         write(iunit, '(A)') '  -0.50673958253E-08    6    2    2    1'
         write(iunit, '(A)') '  -0.30105021252E-01    6    2    2    2'
         write(iunit, '(A)') '  -0.15610755370E-08    6    2    3    1'
         write(iunit, '(A)') '   0.31477069612E-05    6    2    3    2'
         write(iunit, '(A)') '   0.30106588950E-01    6    2    3    3'
         write(iunit, '(A)') '   0.34457326299E-06    6    2    4    1'
         write(iunit, '(A)') '  -0.19897181840E-08    6    2    4    2'
         write(iunit, '(A)') '  -0.30560747328E-08    6    2    4    3'
         write(iunit, '(A)') '   0.30283790735E-01    6    2    4    4'
         write(iunit, '(A)') '   0.44057545189E-01    6    2    5    1'
         write(iunit, '(A)') '  -0.40820049444E-08    6    2    5    2'
         write(iunit, '(A)') '   0.26899224026E-05    6    2    5    4'
         write(iunit, '(A)') '  -0.30282312435E-01    6    2    5    5'
         write(iunit, '(A)') '   0.36244561909E-08    6    2    6    1'
         write(iunit, '(A)') '   0.45190979883E-01    6    2    6    2'
         write(iunit, '(A)') '   0.16213598000E-08    6    3    1    1'
         write(iunit, '(A)') '  -0.15849885845E-08    6    3    2    1'
         write(iunit, '(A)') '   0.31480311896E-05    6    3    2    2'
         write(iunit, '(A)') '   0.36251474416E-08    6    3    3    1'
         write(iunit, '(A)') '   0.30106460545E-01    6    3    3    2'
         write(iunit, '(A)') '  -0.31449827942E-05    6    3    3    3'
         write(iunit, '(A)') '   0.44056950775E-01    6    3    4    1'
         write(iunit, '(A)') '  -0.17136464691E-08    6    3    4    2'
         write(iunit, '(A)') '  -0.15390556027E-08    6    3    4    3'
         write(iunit, '(A)') '  -0.26929057264E-05    6    3    4    4'
         write(iunit, '(A)') '  -0.34558916359E-06    6    3    5    1'
         write(iunit, '(A)') '   0.30283663436E-01    6    3    5    4'
         write(iunit, '(A)') '   0.26922124616E-05    6    3    5    5'
         write(iunit, '(A)') '  -0.18270841344E-08    6    3    6    2'
         write(iunit, '(A)') '   0.45190365992E-01    6    3    6    3'
         write(iunit, '(A)') '   0.16690837356E-08    6    4    1    1'
         write(iunit, '(A)') '   0.68945778761E-06    6    4    2    1'
         write(iunit, '(A)') '  -0.26828330702E-08    6    4    2    2'
         write(iunit, '(A)') '   0.88140634255E-01    6    4    3    1'
         write(iunit, '(A)') '  -0.60519486480E-08    6    4    3    2'
         write(iunit, '(A)') '  -0.30420603040E-08    6    4    3    3'
         write(iunit, '(A)') '   0.66646099656E-08    6    4    4    1'
         write(iunit, '(A)') '   0.66264639366E-01    6    4    4    2'
         write(iunit, '(A)') '  -0.58903964391E-05    6    4    4    3'
         write(iunit, '(A)') '   0.19492888218E-08    6    4    4    4'
         write(iunit, '(A)') '   0.29147367151E-08    6    4    5    1'
         write(iunit, '(A)') '   0.58886745491E-05    6    4    5    2'
         write(iunit, '(A)') '   0.66264463120E-01    6    4    5    3'
         write(iunit, '(A)') '  -0.16291318824E-08    6    4    5    4'
         write(iunit, '(A)') '   0.15643676795E-08    6    4    5    5'
         write(iunit, '(A)') '  -0.25448308713E-08    6    4    6    1'
         write(iunit, '(A)') '   0.36646701572E-08    6    4    6    3'
         write(iunit, '(A)') '   0.97336004086E-01    6    4    6    4'
         write(iunit, '(A)') '   0.12335664468E-07    6    5    1    1'
         write(iunit, '(A)') '   0.88145058229E-01    6    5    2    1'
         write(iunit, '(A)') '  -0.11510046103E-07    6    5    2    2'
         write(iunit, '(A)') '  -0.69131251933E-06    6    5    3    1'
         write(iunit, '(A)') '  -0.16255518097E-08    6    5    3    3'
         write(iunit, '(A)') '   0.28920077181E-08    6    5    4    1'
         write(iunit, '(A)') '   0.58861577006E-05    6    5    4    2'
         write(iunit, '(A)') '   0.66266414349E-01    6    5    4    3'
         write(iunit, '(A)') '  -0.51470851686E-08    6    5    5    1'
         write(iunit, '(A)') '  -0.66264455598E-01    6    5    5    2'
         write(iunit, '(A)') '   0.58902830239E-05    6    5    5    3'
         write(iunit, '(A)') '  -0.77871429693E-08    6    5    5    5'
         write(iunit, '(A)') '  -0.11471649683E-05    6    5    6    1'
         write(iunit, '(A)') '  -0.34563877501E-08    6    5    6    2'
         write(iunit, '(A)') '  -0.39252222117E-08    6    5    6    4'
         write(iunit, '(A)') '   0.97340246669E-01    6    5    6    5'
         write(iunit, '(A)') '   0.30845777416        6    6    1    1'
         write(iunit, '(A)') '   0.64907269536E-08    6    6    2    1'
         write(iunit, '(A)') '   0.30644082833        6    6    2    2'
         write(iunit, '(A)') '  -0.18609538844E-08    6    6    3    2'
         write(iunit, '(A)') '   0.30643936816        6    6    3    3'
         write(iunit, '(A)') '  -0.24816341573E-08    6    6    4    1'
         write(iunit, '(A)') '   0.51554249641E-08    6    6    4    3'
         write(iunit, '(A)') '   0.31653526867        6    6    4    4'
         write(iunit, '(A)') '  -0.67533975102E-06    6    6    5    1'
         write(iunit, '(A)') '  -0.47872957666E-08    6    6    5    2'
         write(iunit, '(A)') '  -0.17338177542E-08    6    6    5    4'
         write(iunit, '(A)') '   0.31653605561        6    6    5    5'
         write(iunit, '(A)') '  -0.28762589015E-06    6    6    6    2'
         write(iunit, '(A)') '  -0.20726864967E-08    6    6    6    3'
         write(iunit, '(A)') '   0.69934776651E-08    6    6    6    5'
         write(iunit, '(A)') '   0.32500414949        6    6    6    6'
         write(iunit, '(A)') '   0.21827886007E-03    7    1    1    1'
         write(iunit, '(A)') '   0.24663358250E-03    7    1    2    2'
         write(iunit, '(A)') '  -0.96364245558E-08    7    1    3    1'
         write(iunit, '(A)') '   0.24660923191E-03    7    1    3    3'
         write(iunit, '(A)') '   0.11167269809E-08    7    1    4    1'
         write(iunit, '(A)') '  -0.70593756382E-08    7    1    4    2'
         write(iunit, '(A)') '   0.37994129950E-03    7    1    4    4'
         write(iunit, '(A)') '  -0.16062979868E-07    7    1    5    1'
         write(iunit, '(A)') '  -0.70568931417E-08    7    1    5    3'
         write(iunit, '(A)') '   0.37995437032E-03    7    1    5    5'
         write(iunit, '(A)') '  -0.89055032666E-08    7    1    6    2'
         write(iunit, '(A)') '   0.10634472100E-08    7    1    6    3'
         write(iunit, '(A)') '  -0.98625965785E-08    7    1    6    4'
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         write(iunit, '(A)') '    0.0000000000       11    0    0    0'
         write(iunit, '(A)') '    0.0000000000       12    0    0    0'
         write(iunit, '(A)') '   -444.55721483        0    0    0    0'
    end subroutine

    pure function construct_RandomFciDumpWriter_t(n_spat_orbs, nI, sparse, sparseT, filepath, uhf, hermitian) result(res)
        integer, intent(in) :: n_spat_orbs, nI(:)
        real(dp), intent(in) :: sparse, sparseT
        character(*), optional, intent(in) :: filepath
        logical, optional, intent(in) :: uhf, hermitian
        class(RandomFcidumpWriter_t), allocatable :: res

        character(len=:), allocatable :: filepath_
        logical :: uhf_, hermitian_
        def_default(uhf_, uhf, .false.)
        def_default(hermitian_, hermitian, .true.)
        def_default(filepath_, filepath, 'FCIDUMP')

        res = RandomFcidumpWriter_t( &
                    filepath=filepath_, &
                    n_El=size(nI), n_spat_orb=n_spat_orbs, &
                    sparse=sparse, sparseT=sparseT, total_ms=sum(calc_spin_raw(nI)), &
                    uhf=uhf_, hermitian=hermitian_&
                )
    end function

    pure function construct_GAS_RandomFciDumpWriter_t(GAS_spec, nI, sparse, sparseT, filepath, uhf, hermitian) result(res)
        class(GASSpec_t), intent(in) :: GAS_spec
        integer, intent(in) :: nI(:)
        real(dp), intent(in) :: sparse, sparseT
        character(*), optional, intent(in) :: filepath
        logical, optional, intent(in) :: uhf, hermitian
        class(RandomFcidumpWriter_t), allocatable :: res

        res = RandomFcidumpWriter_t( &
                    GAS_spec%n_spin_orbs() .div. 2, nI, &
                    sparse=sparse, sparseT=sparseT, &
                    filepath=filepath, &
                    uhf=uhf, hermitian=hermitian&
                )
    end function

    subroutine write(this)
        class(Writer_t), intent(in) :: this
        integer :: file_id
        open(newunit=file_id, file=this%filepath)
            call this%write_to_unit(file_id)
        close(file_id)
    end subroutine


    ! generate an FCIDUMP file with random numbers with a given sparsity and write to iunit
    subroutine generate_random_integrals(iunit, n_el, n_spat_orb, sparse, sparseT, &
            total_ms, uhf, hermitian)
        integer, intent(in) :: iunit, n_el, n_spat_orb
        real(dp), intent(in) :: sparse, sparseT
        type(SpinProj_t), intent(in) :: total_ms
        logical, optional, intent(in) :: uhf, hermitian
            !! specify if the FCIDUMP is UHF
            !! specify if the FCIDUMP is hermitian
            !!
            !! @note if uhf then assume
            !! num spin-up basis functions = num spin-down basis functions
        logical :: uhf_, hermitian_
        integer :: i, j, k, l, j_end, l_end
        real(dp) :: r, matel
        ! we get random matrix elements from the cauchy-schwartz inequalities, so
        ! only <ij|ij> are random -> random 2d matrix
        real(dp), allocatable :: umatRand(:, :)
        integer :: norb ! n_spin_orb or n_spat_orb

        def_default(hermitian_, hermitian, .true.)
        ! UHF FCIDUMPs have six sectors:
        ! two-body integrals: up-up, down-down, up-down
        ! one-body integrals: up, down
        ! nuclear repulsion
        ! delimiter: 0.0000000000000000E+00   0   0   0   0
        def_default(uhf_, uhf, .false.)

        norb = merge(2*n_spat_orb, n_spat_orb, uhf_)
        allocate(umatRand(norb, norb), source=0.0_dp)

        do i = 1, norb
            do j = 1, norb
                r = genrand_real2_dSFMT()
                if (r < sparse) then
                    umatRand(i, j) = r * r
                    if (hermitian_) then
                        umatRand(j, i) = umatRand(i, j)
                    else
                        ! have the conjugate be similar
                        umatRand(j, i) = (1 + genrand_real2_dSFMT() * 0.1) * umatRand(i, j)
                    endif
                end if
            end do
        end do

        ! write the canonical FCIDUMP header (norb here is num spatial orbitals)
        write(iunit, *) "&FCI NORB=", n_spat_orb, ",NELEC=", n_el, "MS2=", total_ms%val, ","
        write(iunit, "(A)", advance="no") "ORBSYM="

        do i = 1, n_spat_orb
            write(iunit, "(A)", advance="no") "1,"
        end do
        write(iunit, *)
        write(iunit, *) "ISYM=1,"
        write(iunit, *) "&END"
        ! generate random 4-index integrals with a given sparsity
        ! then
        ! generate random 2-index integrals with a given sparsity
        if(uhf_) then
            ! three 4-index sectors, so three calls to write_4index
            call write_4index(1, n_spat_orb, 1, n_spat_orb, hermitian_)
            write(iunit, *) 0.0000000000000000E+00, 0, 0, 0, 0 ! delimiter
            ! we can keep using the spatial orbitals as indices because of the
            ! partitioning of the dump file
            call write_4index(1, n_spat_orb, 1, n_spat_orb, hermitian_)
            write(iunit, *) 0.0000000000000000E+00, 0, 0, 0, 0
            call write_4index(1, n_spat_orb, 1, n_spat_orb, hermitian_)
            write(iunit, *) 0.0000000000000000E+00, 0, 0, 0, 0
            call write_2index(1, n_spat_orb, hermitian_)
            write(iunit, *) 0.0000000000000000E+00, 0, 0, 0, 0
            call write_2index(1, n_spat_orb, hermitian_)
            write(iunit, *) 0.0000000000000000E+00, 0, 0, 0, 0
            ! then would come the nuclear repulsion
        else ! .not. uhf_
            call write_4index(1, norb, 1, norb, hermitian_)
            call write_2index(1, n_spat_orb, hermitian_)
        endif

    contains
        subroutine write_4index(i_start, i_end, k_start, k_end, hermitian)
            ! i_end corresponds to electron 1, j_end to electron 2
            integer, intent(in) :: i_start, i_end, k_start, k_end
            logical, intent(in) :: hermitian
            integer :: k_start_
            do i = i_start, i_end
                ! j_end = i if hermitian, else i_end
                j_end = merge(i, i_end, hermitian)
                do j = 1, j_end
                    ! if the Hamiltonian *is* Hermitian, we may flip these indices
                    k_start_ = merge(i, k_start, hermitian)
                    do k = k_start_, k_end
                        l_end = merge(k, k_end, hermitian)
                        do l = 1, l_end
                            matel = sqrt(umatRand(i, j) * umatRand(k, l))
                            if (matel > eps) write(iunit, *) matel, i, j, k, l
                        end do
                    end do
                end do
            end do
        end subroutine write_4index

        subroutine write_2index(i_start, i_end, hermitian)
            integer, intent(in) :: i_start, i_end
            logical, intent(in) :: hermitian
            do i = i_start, i_end
                j_end = merge(i, i_end, hermitian)
                do j = i_start, j_end
                    r = genrand_real2_dSFMT()
                    if (r < sparseT) then
                        write(iunit, *) r, i, j, 0, 0
                    end if
                end do
            end do
        end subroutine write_2index

    end subroutine generate_random_integrals

    subroutine generate_uniform_integrals

        use SystemData, only: nSpatOrbs, nel, lms

        integer :: i, j, k, l, iunit

        open (newunit=iunit, file="FCIDUMP")
        write(iunit, *) "&FCI NORB=", nSpatOrbs, ",NELEC=", nel, "MS2=", lms, ","
        write(iunit, "(A)", advance="no") "ORBSYM="
        do i = 1, nSpatOrbs
            write(iunit, "(A)", advance="no") "1,"
        end do
        write(iunit, *)
        write(iunit, *) "ISYM=1,"
        write(iunit, *) "&END"

        do i = 1, nSpatOrbs
            do j = 1, nSpatOrbs
                do l = 1, nSpatOrbs
                    do k = 1, nSpatOrbs
                        write(iunit, *) h_cast(1.0_dp), i, j, k, l
                    end do
                end do
            end do
        end do
        do i = 1, nSpatOrbs
            do j = i, nSpatOrbs
                write(iunit, *) h_cast(1.0_dp), i, j, 0, 0
            end do
        end do

        write(iunit, *) h_cast(0.0_dp), 0, 0, 0, 0

        close (iunit)

    end subroutine generate_uniform_integrals


    subroutine HeFciDumpWriter_t_write_to_unit(this, iunit)
        class(HeFciDumpWriter_t), intent(in) :: this
        integer, intent(in) :: iunit
        unused_var(this)
        call write_He_fcidump(iunit)
    end subroutine


    !> FCIDUMP file for 1s and 2s orbital of He-atom.
    subroutine write_He_fcidump(unit_id)
        integer, intent(in) :: unit_id
        write(unit_id, '(A)') ' &FCI NORB=2,NELEC=2,MS2=0,'
        write(unit_id, '(A)') '  ORBSYM=1,1,'
        write(unit_id, '(A)') '  ISYM=0'
        write(unit_id, '(A)') ' &END'
        write(unit_id, '(A)') '     1.0232804328        1    1    1    1'
        write(unit_id, '(A)') '   -0.32447343993        2    1    1    1'
        write(unit_id, '(A)') '    0.24653188123        2    1    2    1'
        write(unit_id, '(A)') '    0.89791396824        2    2    1    1'
        write(unit_id, '(A)') '   -0.30190988085        2    2    2    1'
        write(unit_id, '(A)') '    0.84005597186        2    2    2    2'
        write(unit_id, '(A)') '    -1.9424691161        1    1    0    0'
        write(unit_id, '(A)') '    0.32447343993        2    1    0    0'
        write(unit_id, '(A)') '    0.52336359664E-02    2    2    0    0'
        write(unit_id, '(A)') '   -0.91919000000        1    0    0    0'
        write(unit_id, '(A)') '     1.5545000000        2    0    0    0'
        write(unit_id, '(A)') '     0.0000000000        0    0    0    0'
    end subroutine


end module