test.F90

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!! Copyright (C) 2002-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch
!!
!! This program is free software; you can redistribute it and/or modify
!! it under the terms of the GNU General Public License as published by
!! the Free Software Foundation; either version 2, or (at your option)
!! any later version.
!!
!! This program is distributed in the hope that it will be useful,
!! but WITHOUT ANY WARRANTY; without even the implied warranty of
!! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!! GNU General Public License for more details.
!!
!! You should have received a copy of the GNU General Public License
!! along with this program; if not, write to the Free Software
!! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
!! 02110-1301, USA.
!!
 
#include "global.h"
 
module test_oct_m
  use accel_oct_m
  use batch_oct_m
  use batch_ops_oct_m
  use boundaries_oct_m
  use box_oct_m
  use box_factory_oct_m
  use calc_mode_par_oct_m
  use cgal_polyhedra_oct_m
  use chebyshev_filter_bounds_oct_m
  use clock_oct_m
  use current_oct_m
  use debug_oct_m
  use density_oct_m
  use derivatives_oct_m
  use derivatives_test_oct_m
  use eigen_chebyshev_oct_m
  use electron_space_oct_m
  use electrons_oct_m
  use exponential_oct_m
  use global_oct_m
  use grid_oct_m
  use hamiltonian_elec_oct_m
  use hamiltonian_elec_base_oct_m
  use hardware_oct_m
  use helmholtz_decomposition_m
  use helmholtz_decomposition_test_m
  use iihash_oct_m
  use ion_interaction_oct_m
  use iso_c_binding
  use io_csv_oct_m
  use io_oct_m
  use io_function_oct_m
  use, intrinsic :: iso_fortran_env
  use iteration_counter_oct_m
  use lalg_basic_oct_m
  use lalg_adv_oct_m
  use lalg_adv_tests_oct_m
  use mesh_oct_m
  use mesh_batch_oct_m
  use mesh_function_oct_m
  use mesh_interpolation_oct_m
  use messages_oct_m
  use minimizer_tests_oct_m
  use maxwell_oct_m
  use mix_tests_oct_m
  use mpi_oct_m
  use mpi_test_oct_m
  use multicomm_oct_m
  use multigrid_oct_m
  use namespace_oct_m
  use orbitalbasis_oct_m
  use orbitalset_oct_m
  use parser_oct_m
  use poisson_test_oct_m
  use preconditioners_oct_m
  use profiling_oct_m
  use projector_oct_m
  use regridding_oct_m
  use sihash_oct_m
  use solvers_oct_m
  use space_oct_m
  use sphash_oct_m
  use states_abst_oct_m
  use states_elec_oct_m
  use states_elec_calc_oct_m
  use states_elec_dim_oct_m
  use states_mxll_oct_m
  use submesh_oct_m
  use subspace_oct_m
  use test_parameters_oct_m
  use types_oct_m
  use v_ks_oct_m
  use wfs_elec_oct_m
  use unit_system_oct_m
  use io_function_oct_m
 
  ! TODO(Alex) Issue 951. Migrate the test implementations to separate modules in $OCTOPUS_ROOT/test_integrations/
  ! Test implementation modules
  use test_kmeans_clustering_oct_m
  use test_isdf_oct_m
 
  implicit none
 
  !Auxiliary quantities needed by the linear solver
  real(real64) :: shift_aux
  type(derivatives_t), pointer :: der_aux  => null()
  type(preconditioner_t)       :: prec_aux
 
  public :: test_run
 
contains
 
  subroutine test_run(namespace)
    type(namespace_t),       intent(in) :: namespace
 
    type(test_parameters_t)  :: param
    integer                  :: test_mode
 
    push_sub(test_run)
 
    call messages_obsolete_variable(namespace, 'WhichTest', 'TestMode')
 
    call param%init_from_file(namespace)
 
    !%Variable TestMode
    !%Type integer
    !%Default hartree
    !%Section Calculation Modes::Test
    !%Description
    !% Decides what kind of test should be performed.
    !%Option hartree 1
    !% Tests the Poisson solvers used to calculate the Hartree potential.
    !%Option derivatives 2
    !% Tests and benchmarks the implementation of the finite-difference operators, used to calculate derivatives.
    !%Option orthogonalization 3
    !% Tests the implementation of the orthogonalization routines.
    !%Option interpolation 4
    !% Test the interpolation routines.
    !%Option ion_interaction 5
    !% Tests the ion-ion interaction routines.
    !%Option projector 6
    !% Tests the code that applies the nonlocal part of the pseudopotentials
    !% in case of spin-orbit coupling
    !%Option dft_u 7
    !% Tests the DFT+U part of the code for projections on the basis.
    !%Option hamiltonian_apply 8
    !% Tests the application of the Hamiltonian, or a part of it
    !%Option density_calc 9
    !% Calculation of the density.
    !%Option exp_apply 10
    !% Tests the exponential of the Hamiltonian
    !%Option boundaries 11
    !% Tests the boundaries conditions
    !%Option subspace_diag 12
    !% Tests the subspace diagonalization
    !%Option batch_ops 13
    !% Tests the batch operations
    !%Option clock 18
    !% Tests for clock
    !%Option linear_solver 19
    !% Tests the linear solvers
    !%Option cgal 20
    !% Tests for cgal interface
    !%Option dense_eigensolver 21
    !% Tests for dense eigensolvers (especially parallel ones)
    !%Option grid_interpolation 22
    !% Tests for grid interpolation and multigrid methods.
    !%Option iihash 23
    !% Tests for the integer-integer hash table.
    !%Option sihash 24
    !% Tests for the string-integer hash table.
    !%Option sphash 25
    !% Tests for the string-polymorphic hash table.
    !%Option mpiwrappers 26
    !% Tests for the MPI wrappers with large integer displacements.
    !%Option regridding 27
    !% Tests the regridding between two different grids.
    !%Option helmholtz_decomposition 28
    !% Test for the Helmholtz decomposition subroutines
    !%Option vecpot_analytical 29
    !% Tests analytically the vector potential from B field.
    !%Option current_density 30
    !% Tests the different contributions to the total electronic current density
    !%Option mixing_tests 31
    !% Unit test for the mixing
    !%Option optimizers 32
    !% Tests for the optimizers, using standard test functions
    !%Option weighted_kmeans 33
    !% Tests weighted kmeans algorithm, for assignment of centroids at clustered
    !% around regions of high weight.
    !%Option csv_input 34
    !% Tests the reading of csv files in various dimensions
    !%Option composition_chebyshev 35
    !% Tests the chebyshev filtering and the related composition rule
    !%Option lalg_adv 36
    !% Tests for the advanced linear algebra routines
    !%Option isdf_serial 37
    !% Tests construction of interoperable separable density fit vectors using the
    !% serial reference implementation.
    !%Option isdf 38
    !% Tests construction of interoperable separable density fit vectors.
    !%Option centroids_t 39
    !% Test centroids type methods
    !%End
 
    call parse_variable(namespace, 'TestMode', option__testmode__hartree, test_mode)
 
    call messages_print_with_emphasis(msg="Test mode", namespace=namespace)
    call messages_print_var_option("TestMode", test_mode, namespace=namespace)
    call messages_print_var_option("TestType", param%type, namespace=namespace)
    call messages_print_var_value("TestRepetitions", param%repetitions, namespace=namespace)
    call messages_print_var_value("TestMinBlockSize", param%min_blocksize, namespace=namespace)
    call messages_print_var_value("TestMaxBlockSize", param%max_blocksize, namespace=namespace)
    call messages_print_with_emphasis(namespace=namespace)
 
    select case (test_mode)
    case (option__testmode__hartree)
      call test_hartree(param, namespace)
    case (option__testmode__derivatives)
      call test_derivatives(param, namespace)
    case (option__testmode__orthogonalization)
      call test_orthogonalization(param, namespace)
    case (option__testmode__interpolation)
      call test_interpolation(param, namespace)
    case (option__testmode__ion_interaction)
      call test_ion_interaction(namespace)
    case (option__testmode__projector)
      call test_projector(param, namespace)
    case (option__testmode__dft_u)
      call test_dft_u(param, namespace)
    case (option__testmode__hamiltonian_apply)
      call test_hamiltonian(param, namespace)
    case (option__testmode__density_calc)
      call test_density_calc(param, namespace)
    case (option__testmode__exp_apply)
      call test_exponential(param, namespace)
    case (option__testmode__boundaries)
      call test_boundaries(param, namespace)
    case (option__testmode__subspace_diag)
      call test_subspace_diagonalization(param, namespace)
    case (option__testmode__batch_ops)
      call test_batch_ops(param, namespace)
    case (option__testmode__clock)
      call test_clock()
    case (option__testmode__linear_solver)
      call test_linear_solver(namespace)
    case (option__testmode__cgal)
      call test_cgal()
    case (option__testmode__dense_eigensolver)
      call test_dense_eigensolver()
    case (option__testmode__grid_interpolation)
      call test_grid_interpolation()
    case (option__testmode__iihash)
      call test_iihash()
    case (option__testmode__sihash)
      call test_sihash()
    case (option__testmode__sphash)
      call test_sphash(namespace)
    case (option__testmode__mpiwrappers)
      call test_mpiwrappers()
    case (option__testmode__regridding)
      call test_regridding(namespace)
    case (option__testmode__helmholtz_decomposition)
      call test_helmholtz_decomposition(namespace)
    case (option__testmode__vecpot_analytical)
      call test_vecpot_analytical(namespace)
    case (option__testmode__current_density)
      call test_current_density(namespace)
    case (option__testmode__mixing_tests)
      call mix_tests_run()
    case (option__testmode__optimizers)
      call test_optimizers(namespace)
    case (option__testmode__weighted_kmeans)
      call test_weighted_kmeans(namespace)
    case (option__testmode__csv_input)
      call test_csv_input(namespace)
    case (option__testmode__composition_chebyshev)
      call test_composition_chebyshev(namespace)
    case (option__testmode__lalg_adv)
      call test_exponential_matrix(namespace)
    case (option__testmode__isdf_serial)
      call test_isdf(namespace, serial=.true.)
    case (option__testmode__isdf)
      call test_isdf(namespace)
    end select
 
    pop_sub(test_run)
  end subroutine test_run
 
  ! ---------------------------------------------------------
  subroutine test_hartree(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
 
    push_sub(test_hartree)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
    call poisson_test(sys%hm%psolver, sys%space, sys%gr, sys%ions%latt, namespace, param%repetitions)
    safe_deallocate_p(sys)
 
    pop_sub(test_hartree)
  end subroutine test_hartree
 
  ! ---------------------------------------------------------
  subroutine test_helmholtz_decomposition(namespace)
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t),      pointer :: sys
    type(helmholtz_decomposition_t) :: helmholtz
 
    push_sub(test_helmholtz_decomposition)
 
    ! First of all we have to initialize the grid and the poisson solver
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call helmholtz%init(namespace, sys%gr, sys%mc, sys%space)
 
    ! Then we have to initialize the exact fields
    write(message(1),'(a)') "Helmholtz decomposition: beginning Hertzian dipole test"
    call messages_info(1, namespace=namespace)
    call hertzian_dipole_test(helmholtz, sys%gr, sys%namespace, sys%space)
 
    write(message(1),'(a)') "Helmholtz decomposition: beginning Gaussian test"
    call messages_info(1, namespace=namespace)
    call gaussian_test(helmholtz, sys%gr, sys%namespace, sys%space)
 
    safe_deallocate_p(sys)
 
    pop_sub(test_helmholtz_decomposition)
  end subroutine test_helmholtz_decomposition
 
  ! ---------------------------------------------------------
  subroutine test_linear_solver(namespace)
    use, intrinsic :: iso_c_binding, only: c_ptr
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    real(real64), allocatable :: rho(:), x(:), center(:)
    real(real64) :: rr, alpha, beta, res
    integer :: ip, iter
 
    real(real64), parameter :: threshold = 1.e-7_real64
    type(c_ptr) :: userdata(0) ! workaround, literal [c_ptr::] crashes ifort
 
    push_sub(test_linear_solver)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    ! We need to set up some auxiliary quantities called by the linear solver
    call mesh_init_mesh_aux(sys%gr)
    ! Shift of the linear equation
    shift_aux = 0.25_real64
    ! Preconditioner used for the QMR algorithm
    call preconditioner_init(prec_aux, namespace, sys%gr, sys%mc, sys%space)
    ! Derivative object needed
    call set_der_aux(sys%gr%der)
 
    ! Here we put a Gaussian as the right-hand side of the linear solver
    ! Values are taken from the poisson_test routine
    alpha = m_four * sys%gr%spacing(1)
    beta = m_one / (alpha**sys%space%dim * sqrt(m_pi)**sys%space%dim)
    ! The Gaussian is centered around the origin
    safe_allocate(center(1:sys%space%dim))
    center = m_zero
 
    safe_allocate(rho(1:sys%gr%np))
    rho = m_zero
    do ip = 1, sys%gr%np
      call mesh_r(sys%gr, ip, rr, origin = center(:))
      rho(ip) = beta*exp(-(rr/alpha)**2)
    end do
 
    safe_allocate(x(1:sys%gr%np))
 
    !Test the CG linear solver
    x = m_zero
    iter = 1000
    call dconjugate_gradients(sys%gr%np, x, rho, laplacian_op, dmf_dotp_aux, iter, res, threshold, userdata)
    write(message(1),'(a,i6,a)')  "Info: CG converged with ", iter, " iterations."
    write(message(2),'(a,e14.6)')    "Info: The residue is ", res
    write(message(3),'(a,e14.6)') "Info: Norm solution CG ", dmf_nrm2(sys%gr, x)
    call messages_info(3, namespace=namespace)
 
    call preconditioner_end(prec_aux)
    safe_deallocate_a(x)
    safe_deallocate_a(rho)
    safe_deallocate_p(sys)
 
    pop_sub(test_linear_solver)
  end subroutine test_linear_solver
 
  subroutine set_der_aux(der)
    type(derivatives_t), target, intent(in) :: der
    push_sub(test_linear_solver.set_der_aux)
    der_aux => der
    pop_sub(test_linear_solver.set_der_aux)
  end subroutine set_der_aux
 
  ! ---------------------------------------------------------
  subroutine laplacian_op(x, hx, userdata)
    use, intrinsic :: iso_c_binding, only: c_ptr
    real(real64), contiguous, intent(in)    :: x(:)
    real(real64), contiguous, intent(out)   :: Hx(:)
    type(c_ptr), intent(in) :: userdata(:)
 
    real(real64), allocatable :: tmpx(:)
 
    assert(associated(mesh_aux))
 
    safe_allocate(tmpx(1:mesh_aux%np_part))
    call lalg_copy(mesh_aux%np, x, tmpx)
    call dderivatives_lapl(der_aux, tmpx, hx)
    call lalg_scal(mesh_aux%np, -m_one, hx)
    call lalg_axpy(mesh_aux%np, shift_aux, x, hx)
    safe_deallocate_a(tmpx)
 
  end subroutine laplacian_op
 
  ! ---------------------------------------------------------
  subroutine test_projector(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    type(wfs_elec_t) :: epsib
    integer :: itime
    complex(real64), allocatable :: psi(:, :)
 
    push_sub(test_projector)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    call messages_write('Info: Testing the nonlocal part of the pseudopotential with SOC')
    call messages_new_line()
    call messages_new_line()
    call messages_info(namespace=namespace)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call states_elec_allocate_wfns(sys%st, sys%gr, wfs_type = type_cmplx)
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
 
    ! Initialize external potential
    call hamiltonian_elec_epot_generate(sys%hm, sys%namespace, sys%space, sys%gr, sys%ions, sys%ext_partners, sys%st)
 
    call sys%st%group%psib(1, 1)%copy_to(epsib)
 
    call batch_set_zero(epsib)
 
    do itime = 1, param%repetitions
      call zproject_psi_batch(sys%gr, sys%gr%der%boundaries, sys%hm%ep%proj,  &
        sys%hm%ep%natoms, 2, sys%st%group%psib(1, 1), epsib)
    end do
 
    safe_allocate(psi(1:sys%gr%np, 1:sys%st%d%dim))
    do itime = 1, epsib%nst
      call batch_get_state(epsib, itime, sys%gr%np, psi)
      write(message(1),'(a,i1,3x, f12.6)') "Norm state  ", itime, zmf_nrm2(sys%gr, 2, psi)
      call messages_info(1, namespace=sys%namespace)
    end do
    safe_deallocate_a(psi)
 
    call epsib%end()
    call states_elec_deallocate_wfns(sys%st)
    safe_deallocate_p(sys)
 
    pop_sub(test_projector)
  end subroutine test_projector
 
  ! ---------------------------------------------------------
  subroutine test_dft_u(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    type(wfs_elec_t) :: epsib, epsib2
    integer :: itime, ist
    type(orbitalbasis_t) :: basis
    real(real64), allocatable :: ddot(:,:,:), dweight(:,:)
    complex(real64), allocatable :: zdot(:,:,:), zweight(:,:)
    logical :: skipSOrbitals, useAllOrbitals
 
    push_sub(test_dft_u)
 
    call calc_mode_par%unset_parallelization(p_strategy_states)
    call calc_mode_par%unset_parallelization(p_strategy_kpoints)
    call calc_mode_par%set_parallelization(p_strategy_domains, default = .true.)
 
    call messages_write('Info: Testing some DFT+U routines')
    call messages_new_line()
    call messages_new_line()
    call messages_info(namespace=namespace)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call states_elec_allocate_wfns(sys%st, sys%gr)
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
    if (sys%st%pack_states) call sys%st%pack()
 
    call sys%st%group%psib(1, 1)%copy_to(epsib2, copy_data = .true.)
 
    ! We set the phase of the batch if needed
    if (.not. sys%hm%phase%is_allocated()) then
      call sys%st%group%psib(1, 1)%copy_to(epsib, copy_data = .true.)
    else
      call sys%st%group%psib(1, 1)%copy_to(epsib)
      call sys%hm%phase%apply_to(sys%gr, sys%gr%np, &
        .false., epsib, src=sys%st%group%psib(1, 1))
      epsib2%has_phase = .true.
    end if
 
    ! Initialize the orbital basis
    call orbitalbasis_init(basis, sys%namespace, sys%space%periodic_dim)
 
    ! Parsed in src/hamiltonian/lda_u.F90
    call parse_variable(namespace, 'UseAllAtomicOrbitals', .false., useallorbitals)
    call parse_variable(namespace, 'SkipSOrbitals', .true.,skipsorbitals)
 
    if (states_are_real(sys%st)) then
      call dorbitalbasis_build(basis, sys%namespace, sys%ions, sys%gr, sys%st%d%kpt, sys%st%d%dim, &
        skipsorbitals, useallorbitals, verbose=.false.)
      safe_allocate(dweight(1:basis%orbsets(1)%norbs, 1:epsib%nst_linear))
      safe_allocate(ddot(1:sys%st%d%dim, 1:basis%orbsets(1)%norbs, 1:epsib%nst))
    else
      call zorbitalbasis_build(basis, sys%namespace, sys%ions, sys%gr, sys%st%d%kpt, sys%st%d%dim, &
        skipsorbitals, useallorbitals, verbose=.false.)
      call orbitalset_update_phase(basis%orbsets(1), sys%space%dim, sys%st%d%kpt, sys%kpoints, (sys%st%d%ispin==spin_polarized))
      safe_allocate(zweight(1:basis%orbsets(1)%norbs, 1:epsib%nst_linear))
      safe_allocate(zdot(1:sys%st%d%dim, 1:basis%orbsets(1)%norbs, 1:epsib%nst))
 
      !We set the phase of the orbitals if needed
      if (sys%hm%phase%is_allocated()) then
        call orbitalset_update_phase(basis%orbsets(1), sys%space%dim, sys%st%d%kpt, sys%kpoints, &
          (sys%st%d%ispin==spin_polarized))
      end if
    end if
 
    do itime = 1, param%repetitions
      call batch_set_zero(epsib2)
      if (states_are_real(sys%st)) then
        dweight = m_one
        ddot = m_zero
        call dorbitalset_get_coeff_batch(basis%orbsets(1), sys%st%d%dim, sys%st%group%psib(1, 1), ddot)
        call dorbitalset_add_to_batch(basis%orbsets(1), sys%st%d%dim, epsib2, dweight)
      else
        zweight = m_one
        zdot = m_zero
        call zorbitalset_get_coeff_batch(basis%orbsets(1), sys%st%d%dim, epsib, zdot)
        call zorbitalset_add_to_batch(basis%orbsets(1), sys%st%d%dim, epsib2, zweight)
      end if
    end do
 
    if (epsib%is_packed()) then
      call epsib%do_unpack(force = .true.)
    end if
 
    do ist = 1, epsib%nst
      if (states_are_real(sys%st)) then
        write(message(1),'(a,i2,3x,e13.6)') "Dotp state ", ist, ddot(1,1,ist)
      else
        write(message(1),'(a,i2,2(3x,e13.6))') "Dotp state ", ist, zdot(1,1,ist)
      end if
      call messages_info(1)
    end do
 
 
    call test_prints_info_batch(sys%st, sys%gr, epsib2)
 
    safe_deallocate_a(dweight)
    safe_deallocate_a(zweight)
    safe_deallocate_a(ddot)
    safe_deallocate_a(zdot)
 
    call epsib%end()
    call epsib2%end()
    call orbitalbasis_end(basis)
    call states_elec_deallocate_wfns(sys%st)
    safe_deallocate_p(sys)
 
    pop_sub(test_dft_u)
  end subroutine test_dft_u
 
  ! ---------------------------------------------------------
  subroutine test_hamiltonian(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    type(wfs_elec_t) :: hpsib
    integer :: itime, terms
 
    push_sub(test_hamiltonian)
 
    !%Variable TestHamiltonianApply
    !%Type integer
    !%Default term_all
    !%Section Calculation Modes::Test
    !%Description
    !% Decides which part of the Hamiltonian is applied.
    !%Option term_all 0
    !% Apply the full Hamiltonian.
    !%Option term_kinetic 1
    !% Apply only the kinetic operator
    !%Option term_local_potential 2
    !% Apply only the local potential.
    !%Option term_non_local_potential 4
    !% Apply only the non_local potential.
    !%End
    call parse_variable(namespace, 'TestHamiltonianApply', option__testhamiltonianapply__term_all, terms)
    if (terms == 0) terms = huge(1)
 
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    call messages_write('Info: Testing the application of the Hamiltonian')
    call messages_new_line()
    call messages_new_line()
    call messages_info(namespace=namespace)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call states_elec_allocate_wfns(sys%st, sys%gr)
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
 
    ! Initialize external potential
    if (sys%st%pack_states .and. sys%hm%apply_packed()) call sys%st%pack()
    call hamiltonian_elec_epot_generate(sys%hm, sys%namespace, sys%space, sys%gr, sys%ions, sys%ext_partners, sys%st)
    call density_calc(sys%st, sys%gr, sys%st%rho)
    call v_ks_calc(sys%ks, sys%namespace, sys%space, sys%hm, sys%st, sys%ions, sys%ext_partners)
 
    call boundaries_set(sys%gr%der%boundaries, sys%gr, sys%st%group%psib(1, 1))
 
    call sys%st%group%psib(1, 1)%copy_to(hpsib)
 
    if (sys%hm%apply_packed()) then
      call sys%st%group%psib(1, 1)%do_pack()
      call hpsib%do_pack(copy = .false.)
    end if
 
    do itime = 1, param%repetitions
      if (states_are_real(sys%st)) then
        call dhamiltonian_elec_apply_batch(sys%hm, sys%namespace, sys%gr, sys%st%group%psib(1, 1), hpsib, terms = terms, &
          set_bc = .false.)
      else
        call zhamiltonian_elec_apply_batch(sys%hm, sys%namespace, sys%gr, sys%st%group%psib(1, 1), hpsib, terms = terms, &
          set_bc = .false.)
      end if
    end do
 
    if (hpsib%is_packed()) then
      call hpsib%do_unpack(force = .true.)
    end if
 
    call test_prints_info_batch(sys%st, sys%gr, hpsib)
 
    call hpsib%end(copy = .false.)
    call states_elec_deallocate_wfns(sys%st)
    safe_deallocate_p(sys)
 
    pop_sub(test_hamiltonian)
  end subroutine test_hamiltonian
 
 
  ! ---------------------------------------------------------
  subroutine test_density_calc(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    integer :: itime
 
    push_sub(test_density_calc)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    call messages_write('Info: Testing density calculation')
    call messages_new_line()
    call messages_new_line()
    call messages_info(namespace=namespace)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call states_elec_allocate_wfns(sys%st, sys%gr)
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
    if (sys%st%pack_states) call sys%st%pack()
 
    do itime = 1, param%repetitions
      call density_calc(sys%st, sys%gr, sys%st%rho)
    end do
 
    write(message(1),'(a,3x, f12.6)') "Norm density  ", dmf_nrm2(sys%gr, sys%st%rho(:,1))
    call messages_info(1, namespace=namespace)
 
    call states_elec_deallocate_wfns(sys%st)
    safe_deallocate_p(sys)
 
    pop_sub(test_density_calc)
  end subroutine test_density_calc
 
 
  ! ---------------------------------------------------------
  subroutine test_boundaries(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    integer :: itime
 
    push_sub(test_density_calc)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    call messages_write('Info: Testing boundary conditions')
    call messages_new_line()
    call messages_new_line()
    call messages_info(namespace=namespace)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call states_elec_allocate_wfns(sys%st, sys%gr)
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
    if (sys%st%pack_states) call sys%st%pack()
 
    do itime = 1, param%repetitions
      call boundaries_set(sys%gr%der%boundaries, sys%gr, sys%st%group%psib(1, 1))
    end do
 
    call test_prints_info_batch(sys%st, sys%gr, sys%st%group%psib(1, 1))
 
    call states_elec_deallocate_wfns(sys%st)
    safe_deallocate_p(sys)
 
    pop_sub(test_density_calc)
  end subroutine test_boundaries
 
  ! ---------------------------------------------------------
  subroutine test_composition_chebyshev(namespace)
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    type(chebyshev_filter_bounds_t), pointer :: bounds
    integer, allocatable :: degree(:)
    integer :: degree_n
    type(wfs_elec_t) :: psib
 
    push_sub(test_composition_chebyshev)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    call messages_write('Info: Testing Chebyshev filtering and its composition rule')
    call messages_new_line()
    call messages_new_line()
    call messages_info(namespace=namespace)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call states_elec_allocate_wfns(sys%st, sys%gr)
 
    if (sys%st%pack_states .and. sys%hm%apply_packed()) call sys%st%pack()
    call hamiltonian_elec_epot_generate(sys%hm, sys%namespace, sys%space, sys%gr, sys%ions, sys%ext_partners, sys%st)
    call density_calc(sys%st, sys%gr, sys%st%rho)
    call v_ks_calc(sys%ks, sys%namespace, sys%space, sys%hm, sys%st, sys%ions, sys%ext_partners)
 
    bounds => chebyshev_filter_bounds_t(-1.0_real64, 1.0_real64)
    safe_allocate(degree(1:sys%st%group%nblocks))
 
    !%Variable TestCompositionOrder
    !%Type integer
    !%Section Calculation Modes::Test
    !%Description
    !% Specifies the value of m for the test of the composition rule
    !% $T_{2n}(x) = 2*T_n(x)^2-1$.
    !%
    !%End
    call parse_variable(namespace, 'TestCompositionOrder', 2, degree_n)
 
    !Initialization
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
    call messages_new_line()
    call messages_write('Info: Result for the original vector')
    call messages_info(namespace=namespace)
    call test_prints_info_batch(sys%st, sys%gr, sys%st%group%psib(1, 1))
 
    ! Direct evaluation of mxn-th order Chebyshev filtering
    degree = 2*degree_n
    if (states_are_real(sys%st)) then
      call dchebyshev_filter(namespace, sys%gr, sys%st, sys%hm, degree, bounds, 1, normalize=.false.)
    else
      call zchebyshev_filter(namespace, sys%gr, sys%st, sys%hm, degree, bounds, 1, normalize=.false.)
    end if
 
    call messages_new_line()
    call messages_write('Info: Result after calling 2n-th order filtering')
    call messages_info(namespace=namespace)
    call test_prints_info_batch(sys%st, sys%gr, sys%st%group%psib(1, 1))
 
    ! Composition rule: m-th order Chebyshev filtering followed by n-th order filtering
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
    call sys%st%group%psib(1, 1)%copy_to(psib, copy_data=.true.)
    degree = degree_n
    if (states_are_real(sys%st)) then
      call dchebyshev_filter(namespace, sys%gr, sys%st, sys%hm, degree, bounds, 1, normalize=.false.)
      call dchebyshev_filter(namespace, sys%gr, sys%st, sys%hm, degree, bounds, 1, normalize=.false.)
    else
      call zchebyshev_filter(namespace, sys%gr, sys%st, sys%hm, degree, bounds, 1, normalize=.false.)
      call zchebyshev_filter(namespace, sys%gr, sys%st, sys%hm, degree, bounds, 1, normalize=.false.)
    end if
    call batch_scal(sys%gr%np, m_two, sys%st%group%psib(1, 1))
    call batch_axpy(sys%gr%np, -m_one, psib, sys%st%group%psib(1, 1))
 
    call messages_new_line()
    call messages_write('Info: Result using the composition rule')
    call messages_info(namespace=namespace)
    call test_prints_info_batch(sys%st, sys%gr, sys%st%group%psib(1, 1))
 
 
    safe_deallocate_a(degree)
    safe_deallocate_p(bounds)
 
    call psib%end()
    call states_elec_deallocate_wfns(sys%st)
    safe_deallocate_p(sys)
 
    pop_sub(test_composition_chebyshev)
  end subroutine test_composition_chebyshev
 
 
 
  ! ---------------------------------------------------------
  subroutine test_exponential(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    type(exponential_t) :: te
    integer :: itime
 
    push_sub(test_exponential)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    call messages_write('Info: Testing exponential')
    call messages_new_line()
    call messages_new_line()
    call messages_info(namespace=namespace)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call states_elec_allocate_wfns(sys%st, sys%gr, wfs_type=type_cmplx)
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
 
    ! Initialize external potential
    if (sys%st%pack_states .and. sys%hm%apply_packed()) call sys%st%pack()
    call hamiltonian_elec_epot_generate(sys%hm, sys%namespace, sys%space, sys%gr, sys%ions, sys%ext_partners, sys%st)
    call density_calc(sys%st, sys%gr, sys%st%rho)
    call v_ks_calc(sys%ks, sys%namespace, sys%space, sys%hm, sys%st, sys%ions, sys%ext_partners)
 
    call exponential_init(te, namespace)
 
    if (sys%hm%apply_packed()) then
      call sys%st%group%psib(1, 1)%do_pack()
    end if
 
    do itime = 1, param%repetitions
      call te%apply_batch(sys%namespace, sys%gr, sys%hm, sys%st%group%psib(1, 1), 1e-3_real64)
    end do
 
    call test_prints_info_batch(sys%st, sys%gr, sys%st%group%psib(1, 1))
 
    call states_elec_deallocate_wfns(sys%st)
    safe_deallocate_p(sys)
 
    pop_sub(test_exponential)
  end subroutine test_exponential
 
 
  ! ---------------------------------------------------------
  subroutine test_subspace_diagonalization(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    integer :: itime
    type(subspace_t) :: sdiag
    real(real64), allocatable :: diff(:)
 
    push_sub(test_subspace_diagonalization)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    call messages_write('Info: Testing subspace diagonalization')
    call messages_new_line()
    call messages_new_line()
    call messages_info(namespace=namespace)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call states_elec_allocate_wfns(sys%st, sys%gr)
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
 
    if (sys%st%pack_states .and. sys%hm%apply_packed()) call sys%st%pack()
    call hamiltonian_elec_epot_generate(sys%hm, sys%namespace, sys%space, sys%gr, sys%ions, sys%ext_partners, sys%st)
    call density_calc(sys%st, sys%gr, sys%st%rho)
    call v_ks_calc(sys%ks, sys%namespace, sys%space, sys%hm, sys%st, sys%ions, sys%ext_partners)
 
    call sdiag%init(sys%namespace, sys%st)
 
    safe_allocate(diff(1:sys%st%nst))
 
    do itime = 1, param%repetitions
      if (states_are_real(sys%st)) then
        call dsubspace_diag(sdiag, sys%namespace, sys%gr, sys%st, sys%hm, 1, sys%st%eigenval(:, 1), diff)
      else
        call zsubspace_diag(sdiag, sys%namespace, sys%gr, sys%st, sys%hm, 1, sys%st%eigenval(:, 1), diff)
      end if
    end do
 
    safe_deallocate_a(diff)
 
    call test_prints_info_batch(sys%st, sys%gr, sys%st%group%psib(1, 1))
 
    call states_elec_deallocate_wfns(sys%st)
    safe_deallocate_p(sys)
 
    pop_sub(test_subspace_diagonalization)
  end subroutine test_subspace_diagonalization
 
 
  ! ---------------------------------------------------------
  subroutine test_batch_ops(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    integer :: itime, ops, ops_default, ist, jst, nst
    type(wfs_elec_t) :: xx, yy
    real(real64), allocatable :: tmp(:)
    real(real64), allocatable :: ddotv(:)
    complex(real64), allocatable :: zdotv(:)
    real(real64), allocatable :: ddot(:,:), df(:,:), dweight(:), dpoints(:,:,:)
    complex(real64), allocatable :: zdot(:,:), zf(:,:), zweight(:), zpoints(:,:,:)
    integer :: sp, block_size, size
 
 
    push_sub(test_batch_ops)
 
    !%Variable TestBatchOps
    !%Type flag
    !%Default all
    !%Section Calculation Modes::Test
    !%Description
    !% Decides which part of the Hamiltonian is applied.
    !%Option ops_axpy bit(1)
    !% Tests batch_axpy operation
    !%Option ops_scal bit(2)
    !% Tests batch_scal operation
    !%Option ops_nrm2 bit(3)
    !% Tests batch_nrm2 operation
    !%Option ops_dotp_matrix bit(4)
    !% Tests X(mesh_batch_dotp_matrix)
    !%Option ops_dotp_self bit(5)
    !% Tests X(mesh_batch_dotp_self)
    !%Option ops_dotp_vector bit(6)
    !% Tests X(mesh_batch_dotp_vector)
    !%Option ops_ax_function_py bit(7)
    !% Tests X(batch_ax_function_py)
    !%Option ops_get_points bit(8)
    !% Tests batch_get_points and batch_set_points
    !%End
    ops_default = &
      option__testbatchops__ops_axpy + &
      option__testbatchops__ops_scal + &
      option__testbatchops__ops_nrm2 + &
      option__testbatchops__ops_dotp_matrix + &
      option__testbatchops__ops_dotp_self + &
      option__testbatchops__ops_dotp_vector + &
      option__testbatchops__ops_ax_function_py + &
      option__testbatchops__ops_get_points
 
    call parse_variable(namespace, 'TestBatchOps', ops_default, ops)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
 
    call messages_write('Info: Testing batch operations')
    call messages_new_line()
    call messages_new_line()
    call messages_info(namespace=namespace)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call states_elec_allocate_wfns(sys%st, sys%gr)
    call test_batch_set_gaussian(sys%st%group%psib(1, 1), sys%gr)
    if (sys%st%pack_states) call sys%st%pack()
 
    if (bitand(ops, option__testbatchops__ops_axpy) /= 0) then
      message(1) = 'Info: Testing axpy'
      call messages_info(1, namespace=sys%namespace)
 
      call sys%st%group%psib(1, 1)%copy_to(xx, copy_data = .true.)
      call sys%st%group%psib(1, 1)%copy_to(yy, copy_data = .true.)
 
      do itime = 1, param%repetitions
        call batch_axpy(sys%gr%np, 0.1_real64, xx, yy)
      end do
      call test_prints_info_batch(sys%st, sys%gr, yy, string = "axpy")
 
      call xx%end()
      call yy%end()
    end if
 
    if (bitand(ops, option__testbatchops__ops_scal) /= 0) then
      message(1) = 'Info: Testing scal'
      call messages_info(1, namespace=sys%namespace)
 
      call sys%st%group%psib(1, 1)%copy_to(xx, copy_data = .true.)
      call sys%st%group%psib(1, 1)%copy_to(yy, copy_data = .true.)
 
      do itime = 1, param%repetitions
        call batch_scal(sys%gr%np, 0.1_real64, yy)
      end do
      call test_prints_info_batch(sys%st, sys%gr, yy, string="scal")
 
      call xx%end()
      call yy%end()
    end if
 
    if (bitand(ops, option__testbatchops__ops_nrm2) /= 0) then
      message(1) = 'Info: Testing nrm2'
      call messages_info(1, namespace=sys%namespace)
 
      call sys%st%group%psib(1, 1)%copy_to(xx, copy_data = .true.)
      call sys%st%group%psib(1, 1)%copy_to(yy, copy_data = .true.)
 
      safe_allocate(tmp(1:xx%nst))
 
      do itime = 1, param%repetitions
        call mesh_batch_nrm2(sys%gr, yy, tmp)
      end do
      do itime = 1, xx%nst
        write(message(1),'(a,i1,3x,e23.16)') "Nrm2 norm state  ", itime, tmp(itime)
        call messages_info(1, namespace=sys%namespace)
      end do
 
      safe_deallocate_a(tmp)
 
      call xx%end()
      call yy%end()
    end if
 
    if (bitand(ops, option__testbatchops__ops_dotp_matrix) /= 0) then
 
      message(1) = 'Info: Testing dotp_matrix'
      call messages_info(1, namespace=sys%namespace)
 
      call sys%st%group%psib(1, 1)%copy_to(xx, copy_data = .true.)
      call sys%st%group%psib(1, 1)%copy_to(yy, copy_data = .true.)
 
      nst = sys%st%group%psib(1, 1)%nst
 
      if (states_are_real(sys%st)) then
        safe_allocate(ddot(1:nst, 1:nst))
        do itime = 1, param%repetitions
          call dmesh_batch_dotp_matrix(sys%gr, xx, yy, ddot)
        end do
 
        do ist = 1, nst
          do jst = 1, nst
            write(message(jst), '(a,2i3,3x,e23.16)') 'Dotp_matrix states', ist, jst, ddot(ist,jst)
          end do
          call messages_info(nst, namespace=sys%namespace)
        end do
        safe_deallocate_a(ddot)
      else
        safe_allocate(zdot(1:nst, 1:nst))
        do itime = 1, param%repetitions
          call zmesh_batch_dotp_matrix(sys%gr, xx, yy, zdot)
        end do
 
        do ist = 1, nst
          do jst = 1, nst
            write(message(jst), '(a,2i3,3x,2(e23.16,1x))') 'Dotp_matrix states', ist, jst, zdot(ist,jst)
          end do
          call messages_info(nst, namespace=sys%namespace)
        end do
        safe_deallocate_a(zdot)
      end if
 
      call xx%end()
      call yy%end()
    end if
 
    if (bitand(ops, option__testbatchops__ops_dotp_vector) /= 0) then
 
      message(1) = 'Info: Testing dotp_vector'
      call messages_info(1, namespace=sys%namespace)
 
      call sys%st%group%psib(1, 1)%copy_to(xx, copy_data = .true.)
      call sys%st%group%psib(1, 1)%copy_to(yy, copy_data = .true.)
 
      nst = sys%st%group%psib(1, 1)%nst
 
      if (states_are_real(sys%st)) then
        safe_allocate(ddotv(1:nst))
        do itime = 1, param%repetitions
          call dmesh_batch_dotp_vector(sys%gr, xx, yy, ddotv)
        end do
 
        do ist = 1, nst
          write(message(ist), '(a,i3,3x,e23.16)') 'Dotp_vector state', ist, ddotv(ist)
        end do
        call messages_info(nst, namespace=sys%namespace)
        safe_deallocate_a(ddotv)
      else
        safe_allocate(zdotv(1:nst))
        do itime = 1, param%repetitions
          call zmesh_batch_dotp_vector(sys%gr, xx, yy, zdotv)
        end do
 
        do ist = 1, nst
          write(message(ist), '(a,i3,3x,2(e23.16,1x))') 'Dotp_vector state', ist, zdotv(ist)
        end do
        call messages_info(nst, namespace=sys%namespace)
        safe_deallocate_a(zdotv)
      end if
 
      call xx%end()
      call yy%end()
    end if
 
    if (bitand(ops, option__testbatchops__ops_dotp_self) /= 0) then
 
      message(1) = 'Info: Testing dotp_self'
      call messages_info(1, namespace=sys%namespace)
 
      call sys%st%group%psib(1, 1)%copy_to(xx, copy_data = .true.)
 
      nst = sys%st%group%psib(1, 1)%nst
 
      if (states_are_real(sys%st)) then
        safe_allocate(ddot(1:nst, 1:nst))
        do itime = 1, param%repetitions
          call dmesh_batch_dotp_self(sys%gr, xx, ddot)
        end do
 
        do ist = 1, nst
          do jst = 1, nst
            write(message(jst), '(a,2i3,3x,e23.16)') 'Dotp_self states', ist, jst, ddot(ist,jst)
          end do
          call messages_info(nst, namespace=sys%namespace)
        end do
        safe_deallocate_a(ddot)
      else
        safe_allocate(zdot(1:nst, 1:nst))
        do itime = 1, param%repetitions
          call zmesh_batch_dotp_self(sys%gr, xx, zdot)
        end do
 
        do ist = 1, nst
          do jst = 1, nst
            write(message(jst), '(a,2i3,3x,2(e23.16,1x))') 'Dotp_self states', ist, jst, zdot(ist,jst)
          end do
          call messages_info(nst, namespace=sys%namespace)
        end do
        safe_deallocate_a(zdot)
      end if
 
      call xx%end()
    end if
 
    if (bitand(ops, option__testbatchops__ops_ax_function_py) /= 0) then
      message(1) = 'Info: Testing ax_function_py'
      call messages_info(1, namespace=sys%namespace)
 
      call sys%st%group%psib(1, 1)%copy_to(yy, copy_data = .true.)
 
      if (states_are_real(sys%st)) then
        safe_allocate(df(sys%gr%np, sys%st%d%dim))
        safe_allocate(dweight(1:sys%st%group%psib(1, 1)%nst_linear))
        dweight = 0.1_real64
        call batch_get_state(sys%st%group%psib(1, 1), 1, sys%gr%np, df)
 
        do itime = 1, param%repetitions
          call dbatch_ax_function_py(sys%gr%np, dweight, df, yy)
        end do
        safe_deallocate_a(df)
        safe_deallocate_a(dweight)
      else
        safe_allocate(zf(sys%gr%np, sys%st%d%dim))
        safe_allocate(zweight(1:sys%st%group%psib(1, 1)%nst_linear))
        zweight = cmplx(0.1_real64, m_zero, real64)
        call batch_get_state(sys%st%group%psib(1, 1), 1, sys%gr%np, zf)
 
        do itime = 1, param%repetitions
          call zbatch_ax_function_py(sys%gr%np, zweight, zf, yy)
        end do
        safe_deallocate_a(zf)
      end if
      call test_prints_info_batch(sys%st, sys%gr, yy, string = "ax_function_py")
 
      call yy%end()
    end if
 
    if (bitand(ops, option__testbatchops__ops_get_points) /= 0) then
      ! The blocking over grid points mimics the actual use in the code
 
      if (.not. accel_is_enabled()) then
 
        call sys%st%group%psib(1, 1)%copy_to(yy)
 
        if (states_are_real(sys%st)) then
 
          block_size = max(40, cpu_hardware%l2%size/(2 * sizeof_real64 * sys%st%nst))
 
          safe_allocate(dpoints(1:sys%st%nst, 1:sys%st%d%dim, 1:block_size))
 
          do itime = 1, param%repetitions
            do sp = 1, sys%gr%np, block_size
              size = min(block_size, sys%gr%np - sp + 1)
              call batch_get_points(sys%st%group%psib(1, 1), sp, sp + size - 1, dpoints)
              call batch_set_points(yy, sp, sp + size - 1, dpoints)
            end do
          end do
          safe_deallocate_a(dpoints)
 
        else
 
          block_size = max(20, cpu_hardware%l2%size/(2 * sizeof_complex64 * sys%st%nst))
 
          safe_allocate(zpoints(1:sys%st%nst, 1:sys%st%d%dim, 1:block_size))
 
          do itime = 1, param%repetitions
            do sp = 1, sys%gr%np, block_size
              size = min(block_size, sys%gr%np - sp + 1)
              call batch_get_points(sys%st%group%psib(1, 1), sp, sp + size - 1, zpoints)
              call batch_set_points(yy, sp, sp + size - 1, zpoints)
            end do
          end do
          safe_deallocate_a(dpoints)
 
        end if
 
        call test_prints_info_batch(sys%st, sys%gr, yy, string = "get_points")
 
        call yy%end()
      end if
    end if
 
    call states_elec_deallocate_wfns(sys%st)
    safe_deallocate_p(sys)
 
    pop_sub(test_batch_ops)
  end subroutine test_batch_ops
 
! ---------------------------------------------------------
  subroutine test_derivatives(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
 
    push_sub(test_derivatives)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    message(1) = 'Info: Testing the finite-differences derivatives.'
    message(2) = ''
    call messages_info(2, namespace=namespace)
 
    if (param%type == option__testtype__all .or. param%type == option__testtype__real) then
      call dderivatives_test(sys%gr%der, sys%namespace, param%repetitions, param%min_blocksize, param%max_blocksize)
    end if
 
    if (param%type == option__testtype__all .or. param%type == option__testtype__complex) then
      call zderivatives_test(sys%gr%der, sys%namespace, param%repetitions, param%min_blocksize, param%max_blocksize)
    end if
 
    if (sys%space%dim > 1) then
      call derivatives_advanced_benchmark(sys%gr%der, sys%namespace)
    end if
 
    safe_deallocate_p(sys)
 
    pop_sub(test_derivatives)
  end subroutine test_derivatives
 
  ! ---------------------------------------------------------
 
  subroutine test_orthogonalization(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
    integer :: itime
 
    push_sub(test_orthogonalization)
 
    call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
    call calc_mode_par%set_scalapack_compat()
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    message(1) = 'Info: Testing orthogonalization.'
    message(2) = ''
    call messages_info(2, namespace=namespace)
 
    if (param%type == option__testtype__all .or. param%type == option__testtype__real) then
      message(1) = 'Info: Real wave-functions.'
      call messages_info(1, namespace=namespace)
      do itime = 1, param%repetitions
        call dstates_elec_calc_orth_test(sys%st, sys%namespace, sys%gr, sys%kpoints)
      end do
    end if
 
    if (param%type == option__testtype__all .or. param%type == option__testtype__complex) then
      message(1) = 'Info: Complex wave-functions.'
      call messages_info(1, namespace=namespace)
      do itime = 1, param%repetitions
        call zstates_elec_calc_orth_test(sys%st, sys%namespace, sys%gr, sys%kpoints)
      end do
    end if
 
    safe_deallocate_p(sys)
 
    pop_sub(test_orthogonalization)
  end subroutine test_orthogonalization
 
  ! ---------------------------------------------------------
 
  subroutine test_interpolation(param, namespace)
    type(test_parameters_t), intent(in) :: param
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
 
    push_sub(test_interpolation)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    if (param%type == option__testtype__all .or. param%type == option__testtype__real) then
      call messages_write('Info: Testing real interpolation routines')
      call messages_new_line()
      call messages_new_line()
      call messages_info(namespace=namespace)
 
      call dmesh_interpolation_test(sys%gr)
    end if
 
    if (param%type == option__testtype__all .or. param%type == option__testtype__complex) then
      call messages_new_line()
      call messages_write('Info: Testing complex interpolation routines')
      call messages_new_line()
      call messages_new_line()
      call messages_info(namespace=namespace)
 
      call zmesh_interpolation_test(sys%gr)
    end if
 
    safe_deallocate_p(sys)
 
    pop_sub(test_interpolation)
  end subroutine test_interpolation
 
 
  ! ---------------------------------------------------------
 
  subroutine test_ion_interaction(namespace)
    type(namespace_t),        intent(in) :: namespace
 
    type(electrons_t), pointer :: sys
 
    push_sub(test_ion_interaction)
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call ion_interaction_test(sys%space, sys%ions%latt, sys%ions%atom, sys%ions%natoms, sys%ions%pos, &
      sys%gr%box%bounding_box_l, namespace, sys%mc)
 
    safe_deallocate_p(sys)
 
    pop_sub(test_ion_interaction)
  end subroutine test_ion_interaction
 
  ! ---------------------------------------------------------
 
  subroutine test_prints_info_batch(st, gr, psib, string)
    type(states_elec_t), intent(in)    :: st
    type(grid_t),        intent(in)    :: gr
    class(batch_t),      intent(inout) :: psib
    character(*), optional,  intent(in)    :: string
 
    integer :: itime
    complex(real64), allocatable :: zpsi(:, :)
    real(real64), allocatable :: dpsi(:, :)
 
    character(80)      :: string_
 
    string_ = optional_default(string, "")
 
    push_sub(test_prints_info_batch)
 
    if (states_are_real(st)) then
      safe_allocate(dpsi(1:gr%np, 1:st%d%dim))
    else
      safe_allocate(zpsi(1:gr%np, 1:st%d%dim))
    end if
 
    do itime = 1, psib%nst
      if (states_are_real(st)) then
        call batch_get_state(psib, itime, gr%np, dpsi)
        write(message(1),'(a,i2,3x,e23.16)') "Norm state "//trim(string_)//" ", itime, dmf_nrm2(gr, st%d%dim, dpsi)
      else
        call batch_get_state(psib, itime, gr%np, zpsi)
        write(message(1),'(a,i2,3x,e23.16)') "Norm state "//trim(string_)//" ", itime, zmf_nrm2(gr, st%d%dim, zpsi)
      end if
      call messages_info(1)
    end do
 
    if (states_are_real(st)) then
      safe_deallocate_a(dpsi)
    else
      safe_deallocate_a(zpsi)
    end if
 
    pop_sub(test_prints_info_batch)
 
  end subroutine test_prints_info_batch
 
 
  ! ---------------------------------------------------------
  subroutine test_clock()
 
    type(iteration_counter_t) :: clock, other_clock
 
    push_sub(test_clock)
 
    ! Clock operations
    write(message(1),'(a)') "     Operation      Counter    Time     Global step"
    call messages_info(1)
 
    clock = clock_t(time_step=m_two, initial_iteration=2)
    call write_clock("initialization")
 
    clock = clock + 5
    call write_clock("addition (+5)")
 
    clock = clock - 3
    call write_clock("subtraction (-3)")
 
    call clock%reset()
    call write_clock("reset (=0)")
 
    call clock%set(clock_t(time_step=m_four, initial_iteration=1))
    call write_clock("set (=2)")
 
    ! Clock comparisons:
    write(message(1),'(a)') "  Clock comparisons:"
    call messages_info(1)
 
    other_clock = clock_t(time_step=m_one, initial_iteration=5)
 
    call write_condition_result("4 < 5", clock < other_clock)
    call write_condition_result("4 <= 5", clock <= other_clock)
    call write_condition_result("4 > 5", clock > other_clock)
    call write_condition_result("4 >= 5", clock >= other_clock)
    call write_condition_result("4 == 5", clock == other_clock)
    call write_condition_result("4 /= 5", clock /= other_clock)
 
    pop_sub(test_clock)
  contains
    subroutine write_clock(operation)
      character(len=*), intent(in) :: operation
 
      write(message(1),'(a17,1x,i6,1x,f10.1,1x,i16)') operation, clock%counter(), clock%value(), clock%global_step()
      call messages_info(1)
    end subroutine write_clock
 
    subroutine write_condition_result(condition, result)
      character(len=*), intent(in) :: condition
      logical, intent(in) :: result
 
      write(message(1),'(a10," = ",i1," (",l1,")")') condition, abs(transfer(result, 0)), result
      call messages_info(1)
    end subroutine write_condition_result
 
  end subroutine test_clock
 
 
  ! ---------------------------------------------------------
  subroutine test_cgal()
 
    type(cgal_polyhedra_t) :: cgal_poly
 
    push_sub(test_cgal)
 
    call cgal_polyhedron_init(cgal_poly, "28-cgal.02-X.off", verbose = .true.)
 
    if (cgal_polyhedron_point_inside(cgal_poly, 30._real64, 10._real64, 30._real64)) then
      message(1) = "cgal_polyhedron_point_inside"
      call messages_info(1)
    end if
 
    call cgal_polyhedron_end(cgal_poly)
 
    pop_sub(test_cgal)
  end subroutine test_cgal
 
 
  ! ---------------------------------------------------------
  subroutine test_dense_eigensolver()
    integer :: N, ii, jj, N_list(4), i_N
    real(real64), allocatable :: matrix(:, :), eigenvectors(:, :), eigenvalues(:), test(:)
    real(real64), allocatable :: differences(:)
 
    push_sub(test_dense_eigensolver)
 
    n_list = [15, 32, 100, 500]
 
    do i_n = 1, 4
      n = n_list(i_n)
      safe_allocate(matrix(1:n, 1:n))
      safe_allocate(eigenvectors(1:n, 1:n))
      safe_allocate(eigenvalues(1:n))
      safe_allocate(test(1:n))
      safe_allocate(differences(1:n))
 
 
      ! set up symmetrix matrix
      do jj = 1, n
        do ii = 1, n
          matrix(ii, jj) = ii * jj
        end do
      end do
 
      ! parallel solver
      eigenvectors(1:n, 1:n) = matrix(1:n, 1:n)
      call lalg_eigensolve_parallel(n, eigenvectors, eigenvalues)
 
      do ii = 1, n
        test(:) = matmul(matrix, eigenvectors(:, ii)) - eigenvalues(ii) * eigenvectors(:, ii)
        differences(ii) = sum(abs(test)) / sum(abs(eigenvectors(:, ii)))
      end do
      write(message(1), "(A, I3, A, E13.6)") "Parallel solver - N: ", n, &
        ", average difference: ", sum(differences)/n
      call messages_info(1)
 
      ! serial solver
      eigenvectors(1:n, 1:n) = matrix(1:n, 1:n)
      call lalg_eigensolve(n, eigenvectors, eigenvalues)
 
      do ii = 1, n
        test(:) = matmul(matrix, eigenvectors(:, ii)) - eigenvalues(ii) * eigenvectors(:, ii)
        differences(ii) = sum(abs(test)) / sum(abs(eigenvectors(:, ii)))
      end do
      write(message(1), "(A, I3, A, E13.6)") "Serial solver   - N: ", n, &
        ", average difference: ", sum(differences)/n
      call messages_info(1)
 
      safe_deallocate_a(matrix)
      safe_deallocate_a(eigenvectors)
      safe_deallocate_a(eigenvalues)
      safe_deallocate_a(test)
      safe_deallocate_a(differences)
    end do
 
    pop_sub(test_dense_eigensolver)
  end subroutine test_dense_eigensolver
 
  subroutine test_batch_set_gaussian(psib, mesh)
    class(batch_t), intent(inout) :: psib
    class(mesh_t),  intent(in)    :: mesh
 
    real(real64), allocatable :: dff(:)
    complex(real64), allocatable :: zff(:)
    integer :: ist, ip
    real(real64) :: da, db, dc
    complex(real64) :: za, zb, zc
 
    push_sub(test_batch_set_gaussian)
 
    ! use a similar function as in the derivatives test
    da = m_one/mesh%box%bounding_box_l(1)
    db = 10.0_real64
    dc = 100.0_real64
 
    if (type_is_complex(psib%type())) then
      ! we make things more "complex"
      za = da + m_zi*0.01_real64
      zb = db*exp(m_zi*0.345_real64)
      zc = dc - m_zi*50.0_real64
 
      safe_allocate(zff(1:mesh%np))
      do ist = 1, psib%nst_linear
        za = za * ist
        zb = zb / ist
        do ip = 1, mesh%np
          zff(ip) = zb*exp(-za*sum(mesh%x(:, ip)**2)) + zc
        end do
        call batch_set_state(psib, ist, mesh%np, zff)
      end do
      call zmesh_batch_normalize(mesh, psib)
      safe_deallocate_a(zff)
    else
      safe_allocate(dff(1:mesh%np))
      do ist = 1, psib%nst_linear
        da = da * ist
        db = db / ist
        do ip = 1, mesh%np
          dff(ip) = db*exp(-da*sum(mesh%x(:, ip)**2)) + dc
        end do
        call batch_set_state(psib, ist, mesh%np, dff)
      end do
      call dmesh_batch_normalize(mesh, psib)
      safe_deallocate_a(dff)
    end if
 
    pop_sub(test_batch_set_gaussian)
  end subroutine test_batch_set_gaussian
 
  ! ---------------------------------------------------------
  subroutine test_grid_interpolation()
    type(electrons_t), pointer :: sys
    type(multigrid_t) :: mgrid
 
    push_sub(test_grid_interpolation)
 
    sys => electrons_t(global_namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    call multigrid_init(mgrid, global_namespace, sys%space, sys%gr, sys%gr%der, &
      sys%gr%stencil, sys%mc, nlevels=3)
 
    call multigrid_test_interpolation(mgrid, sys%space)
 
    call multigrid_end(mgrid)
 
    safe_deallocate_p(sys)
 
    pop_sub(test_grid_interpolation)
  end subroutine test_grid_interpolation
 
  subroutine test_iihash()
 
    type(iihash_t) :: h
    integer :: value
    logical :: found
 
    call iihash_init(h)
    call iihash_insert(h, 1,5)
    call iihash_insert(h, 3,7)
 
    value = iihash_lookup(h, 1, found)
    write(message(1),*) 'hash[1] :', found, value
    call messages_info()
 
    value = iihash_lookup(h, 2, found)
    write(message(1),*) 'hash[2] :', found, value
    call messages_info()
 
    value = iihash_lookup(h, 3, found)
    write(message(1),*) 'hash[3] :', found, value
    call messages_info()
 
    call iihash_end(h)
 
  end subroutine test_iihash
 
  subroutine test_sihash()
    type(sihash_t)          :: h
    type(sihash_iterator_t) :: it
 
    integer :: counter
    integer :: value, sum
    logical :: found
 
    call sihash_init(h)
    call sihash_insert(h, "one",5)
    call sihash_insert(h, "three",7)
    call sihash_insert(h, "the answer", 42)
 
    value = sihash_lookup(h, "one", found)
    write(message(1),*) 'hash["one"]:   ', found, value
    call messages_info()
 
    value = sihash_lookup(h, "two", found)
    write(message(1),*) 'hash["two"]:   ', found, value
    call messages_info()
 
    value = sihash_lookup(h, "three", found)
    write(message(1),*) 'hash["three"]: ', found, value
    call messages_info()
 
    sum = 0
    counter = 1
    call it%start(h)
 
    do while (it%has_next())
      value = it%get_next()
      sum = sum + value
      write(message(1),'(I3,A,I5)') counter,': hash[...] = ',value
      call messages_info()
      counter = counter + 1
    end do
    write(message(1),*) 'counter = ', counter
    write(message(2),*) 'sum = ', sum
    call messages_info(2)
 
 
    call sihash_end(h)
 
  end subroutine test_sihash
 
 
  subroutine test_sphash(namespace)
    type(namespace_t), intent(in)  :: namespace
 
    type(sphash_t)          :: h
    type(sphash_iterator_t) :: it
 
    logical :: found
 
 
    type(iteration_counter_t)              :: clock_1
    type(iteration_counter_t), allocatable :: clock_2
    type(space_t) :: space_1
 
    class(*), pointer :: value
 
    integer :: count_clock, count_space
 
    safe_allocate(clock_2)
 
    clock_1 = clock_t(1.d-5, 1)
    clock_2 = clock_t(2.d-5, 2)
    space_1 = space_t(namespace)
 
    call sphash_init(h)
    call sphash_insert(h, "one",   clock_1)
    call sphash_insert(h, "two",   space_1)
    call sphash_insert(h, "three", clock_2, clone=.true.)
 
    value => sphash_lookup(h, "one", found)
    select type(value)
    type is (iteration_counter_t)
      write(message(1),*) 'hash["one"]:   ', found, value%counter()
      call messages_info()
    type is (space_t)
      write(message(1),*) 'hash["one"]:   ', found, value%short_info()
      call messages_info()
    class default
      write(message(1),*) 'wrong type. found = ', found
      call messages_info()
    end select
 
    value => sphash_lookup(h, "two", found)
    select type(value)
    type is (iteration_counter_t)
      write(message(1),*) 'hash["two"]:   ', found, value%counter()
      call messages_info()
    type is (space_t)
      write(message(1),*) 'hash["two"]:   ', found, value%short_info()
      call messages_info()
    class default
      write(message(1),*) 'wrong type. found = ',found
      call messages_info()
    end select
 
    safe_deallocate_a(clock_2)
 
    value => sphash_lookup(h, "three", found)
    select type(value)
    type is (iteration_counter_t)
      write(message(1),*) 'hash["three"]:   ', found, value%counter()
      call messages_info()
    type is (space_t)
      write(message(1),*) 'hash["three"]:   ', found, value%short_info()
      call messages_info()
    class default
      write(message(1),*) 'wrong type. found = ',found
      call messages_info()
    end select
 
    count_clock = 0
    count_space = 0
 
    call it%start(h)
 
    do while (it%has_next())
      value => it%get_next()
      select type(value)
      type is (iteration_counter_t)
        count_clock = count_clock + 1
      type is (space_t)
        count_space = count_space + 1
      end select
    end do
 
    write(message(1), *) 'Count_clock = ', count_clock
    write(message(2), *) 'Count_space = ', count_space
    call messages_info(2)
 
    call sphash_end(h)
 
  end subroutine test_sphash
 
  ! ---------------------------------------------------------
  subroutine test_regridding(namespace)
    type(namespace_t),       intent(in) :: namespace
 
    type(electrons_t), pointer :: sysA, sysB
    type(regridding_t), pointer :: regridding
    real(real64), allocatable :: ff_A(:), ff_A_reference(:), ff_B(:), ff_B_reference(:), diff_A(:), diff_B(:)
    real(real64) :: norm_ff, norm_diff
    integer :: ip, ierr
 
    push_sub(test_regridding)
 
    sysa => electrons_t(namespace_t("A", namespace), int(option__calculationmode__dummy, int32))
    sysb => electrons_t(namespace_t("B", namespace), int(option__calculationmode__dummy, int32))
 
    call calc_mode_par%set_parallelization(p_strategy_states, default=.true.)
    call sysa%init_parallelization(mpi_world)
    call sysb%init_parallelization(mpi_world)
 
 
    safe_allocate(ff_a(1:sysa%gr%np))
    safe_allocate(ff_a_reference(1:sysa%gr%np))
    safe_allocate(diff_a(1:sysa%gr%np))
    safe_allocate(ff_b(1:sysb%gr%np))
    safe_allocate(ff_b_reference(1:sysb%gr%np))
    safe_allocate(diff_b(1:sysb%gr%np))
 
    do ip = 1, sysa%gr%np
      ff_a_reference(ip) = values(sysa%gr%x(:, ip))
    end do
    do ip = 1, sysb%gr%np
      ff_b_reference(ip) = values(sysb%gr%x(:, ip))
    end do
 
    ! forward mapping A->B
    regridding => regridding_t(sysb%gr, sysa%gr, sysa%space, sysa%namespace)
    call regridding%do_transfer(ff_b, ff_a_reference)
    safe_deallocate_p(regridding)
 
    ! check that mapped function is exactly the same for the points that are available on both grids
    do ip = 1, sysb%gr%np
      if (abs(ff_b(ip)) <= m_epsilon) then
        ff_b_reference(ip) = m_zero
        diff_b(ip) = m_zero
      else
        diff_b(ip) = abs(ff_b_reference(ip) - ff_b(ip))
      end if
    end do
    norm_ff = dmf_nrm2(sysb%gr, ff_b_reference)
    norm_diff = dmf_nrm2(sysb%gr, diff_b)
 
    write(message(1),'(a, E14.6)') "Forward: difference of reference to mapped function (rel.): ", &
      norm_diff/norm_ff
    call messages_info(1, namespace=namespace)
 
    call dio_function_output(io_function_fill_how('AxisX'), ".", "forward_reference", namespace, sysb%space, &
      sysb%gr, ff_b_reference, unit_one, ierr)
    call dio_function_output(io_function_fill_how('AxisX'), ".", "forward_mapped", namespace, sysb%space, &
      sysb%gr, ff_b, unit_one, ierr)
    call dio_function_output(io_function_fill_how('AxisX'), ".", "forward_original", namespace, sysa%space, &
      sysa%gr, ff_a_reference, unit_one, ierr)
 
    ! backward mapping B->A
    regridding => regridding_t(sysa%gr, sysb%gr, sysb%space, sysb%namespace)
    call regridding%do_transfer(ff_a, ff_b_reference)
    safe_deallocate_p(regridding)
 
    do ip = 1, sysa%gr%np
      if (abs(ff_a(ip)) <= m_epsilon) then
        ff_a_reference(ip) = m_zero
        diff_a(ip) = m_zero
      else
        diff_a(ip) = abs(ff_a_reference(ip) - ff_a(ip))
      end if
    end do
    norm_ff = dmf_nrm2(sysa%gr, ff_a_reference)
    norm_diff = dmf_nrm2(sysa%gr, diff_a)
 
    write(message(1),'(a, E14.6)') "Backward: difference of reference to mapped function (rel.): ", &
      norm_diff/norm_ff
    call messages_info(1, namespace=namespace)
 
    call dio_function_output(io_function_fill_how('AxisX'), ".", "backward_reference", namespace, sysa%space, &
      sysa%gr, ff_a_reference, unit_one, ierr)
    call dio_function_output(io_function_fill_how('AxisX'), ".", "backward_mapped", namespace, sysa%space, &
      sysa%gr, ff_a, unit_one, ierr)
    call dio_function_output(io_function_fill_how('AxisX'), ".", "backward_original", namespace, sysb%space, &
      sysb%gr, ff_b_reference, unit_one, ierr)
 
    safe_deallocate_a(ff_a)
    safe_deallocate_a(ff_a_reference)
    safe_deallocate_a(ff_b)
    safe_deallocate_a(ff_b_reference)
    safe_deallocate_a(diff_a)
    safe_deallocate_a(diff_b)
    safe_deallocate_p(sysa)
    safe_deallocate_p(sysb)
 
    call messages_info(1, namespace=namespace)
 
    pop_sub(test_regridding)
  contains
    real(real64) function values(xx)
      real(real64), intent(in) :: xx(:)
      real(real64) :: xx0(1:size(xx, dim=1))
      real(real64), parameter :: aa = m_half
      real(real64), parameter :: bb = m_four
 
      ! no push_sub/pop_sub because this function is called often
      xx0(:) = m_one
      values = bb * exp(-aa*sum((xx-xx0)**2))
    end function values
  end subroutine test_regridding
 
  subroutine test_vecpot_analytical(namespace)
    type(namespace_t), intent(in)  :: namespace
 
    class(maxwell_t), pointer :: maxwell_system
 
    real(real64), allocatable :: magnetic_field(:,:)
    real(real64), allocatable :: vector_potential_mag(:,:)
    real(real64), allocatable :: vector_potential_analytical(:,:)
    real(real64), allocatable :: delta(:,:)
    real(real64)       :: exp_factor
    real(real64)       :: xx
    real(real64)       :: yy
    real(real64)       :: zz
    real(real64)       :: sigma
    integer :: ip, j, ierr, nn
    integer(int64) :: out_how
    character(len=MAX_PATH_LEN) :: fname, fname2, fname3
 
    out_how = 32
    maxwell_system => maxwell_t(namespace)
    sigma = maxwell_system%gr%box%bounding_box_l(1)/10_real64  ! this is exponential width
    call maxwell_system%init_parallelization(mpi_world)
 
    safe_allocate(magnetic_field(1:maxwell_system%gr%np_part, 1:3))
    safe_allocate(vector_potential_mag(1:maxwell_system%gr%np_part, 1:3))
    safe_allocate(vector_potential_analytical(1:maxwell_system%gr%np_part, 1:3))
    safe_allocate(delta(1:maxwell_system%gr%np, 1:3))
 
    !%Variable TestVectorPotentialType
    !%Type integer
    !%Default bounded
    !%Section Calculation Modes::Test
    !%Description
    !% Select whether bounded or unbounded type will be used for vector potential tests
    !%Option bounded 1
    !% Analytical Vector Potential formulation is bounded by spatial gaussian
    !%Option unbounded 2
    !% Analytical Vector Potential is not bounded
    !%End
    call parse_variable(namespace, 'TestVectorPotentialType', option__testvectorpotentialtype__bounded, nn)
 
    select case (nn)
    case (option__testvectorpotentialtype__bounded)  ! bounded input
      do ip = 1, maxwell_system%gr%np_part
        xx = maxwell_system%gr%x(1, ip)
        yy = maxwell_system%gr%x(2, ip)
        zz = maxwell_system%gr%x(3, ip)
        exp_factor = exp((-xx**2 - yy**2 - zz**2)*1/(2*sigma**2))
        magnetic_field(ip, 1) = exp_factor*yy*(1 - (-xx**2 + yy**2)/(3*sigma**2) - zz**2/(3*sigma**2))
        magnetic_field(ip, 2) = exp_factor * xx * (1 + (-xx**2 + yy**2)/(3*sigma**2) - zz**2/(3*sigma**2))
        magnetic_field(ip, 3) = exp_factor * 2 * xx * yy * zz * 1/(3*sigma**2)
 
        vector_potential_analytical(ip, 1) = m_third * xx * zz * exp_factor
        vector_potential_analytical(ip, 2) = - m_third * yy * zz * exp_factor
        vector_potential_analytical(ip, 3) = m_third * (-xx**2 + yy**2) * exp_factor
      end do
    case (option__testvectorpotentialtype__unbounded)  ! unbounded input,
      ! TODO this unit test requires implementation of BCs for Helmholtz decomposition
      do ip = 1, maxwell_system%gr%np_part
        magnetic_field(ip, 1) = maxwell_system%gr%x(2, ip)
        magnetic_field(ip, 2) = maxwell_system%gr%x(1, ip)
        magnetic_field(ip, 3) = m_zero
 
        vector_potential_analytical(ip, 1) =   m_third * maxwell_system%gr%x(1, ip) * maxwell_system%gr%x(3, ip)
        vector_potential_analytical(ip, 2) = - m_third * maxwell_system%gr%x(2, ip) * maxwell_system%gr%x(3, ip)
        vector_potential_analytical(ip, 3) = - m_third * (maxwell_system%gr%x(1, ip)**2 - maxwell_system%gr%x(2, ip)**2)
      end do
    end select
    call maxwell_system%helmholtz%get_vector_potential(namespace, vector_potential_mag, magnetic_field)
 
    do j = 1, 3
      delta(:,:) = m_zero
      do ip = 1, maxwell_system%gr%np
        delta(ip,j) = vector_potential_analytical(ip, j) - vector_potential_mag(ip, j)
      end do
    end do
 
    do j = 1, 3
      write(message(j),*) 'j, norm2(delta)', j, norm2(delta(:,j))
    end do
    call messages_info(3)
 
    write(fname, '(a)') 'deviation_from_analytical_formulation' ! use messages later
    call io_function_output_vector(out_how , './' , trim(fname), namespace, maxwell_system%space, maxwell_system%gr, &
      delta, unit_one, ierr)
    write(fname2, '(a)') 'vector_potential_analytical'
    call io_function_output_vector(out_how , './' , trim(fname2), namespace, maxwell_system%space, maxwell_system%gr, &
      vector_potential_analytical, unit_one, ierr)
    write(fname3, '(a)') 'vector_potential_mag'
    call io_function_output_vector(out_how , './' , trim(fname3), namespace, maxwell_system%space, maxwell_system%gr, &
      vector_potential_mag, unit_one, ierr)
 
    safe_deallocate_a(magnetic_field)
    safe_deallocate_a(vector_potential_mag)
    safe_deallocate_a(vector_potential_analytical)
    safe_deallocate_a(delta)
    safe_deallocate_p(maxwell_system)
 
  end subroutine test_vecpot_analytical
 
  ! ---------------------------------------------------------
  subroutine multigrid_test_interpolation(mgrid, space)
    type(multigrid_t), intent(in) :: mgrid
    class(space_t),    intent(in) :: space
 
    real(real64), allocatable :: guess0(:), res0(:), guess1(:)
    type(mesh_t), pointer :: mesh0, mesh1
    real(real64) :: delta, xx(3,2), alpha, beta, rr
    integer :: nn, ip, ierr
 
    push_sub(multigrid_test_interpolation)
 
    message(1) = 'Info: Testing the grid interpolation.'
    message(2) = ''
    call messages_info(2)
 
    mesh0 => mgrid%level(0)%mesh
    mesh1 => mgrid%level(1)%mesh
 
    safe_allocate(guess0(1:mesh0%np_part))
    safe_allocate(res0(1:mesh0%np_part))
    safe_allocate(guess1(1:mesh1%np_part))
 
    alpha = m_four*mesh0%spacing(1)
    beta = m_one / (alpha**space%dim * sqrt(m_pi)**space%dim)
 
    ! Set the centers of the Gaussians by hand
    xx(1, 1) = m_one
    xx(2, 1) = -m_half
    xx(3, 1) = m_two
    xx(1, 2) = -m_two
    xx(2, 2) = m_zero
    xx(3, 2) = -m_one
    xx = xx * alpha
 
    ! Density as sum of Gaussians
    guess0 = m_zero
    do nn = 1, 2
      do ip = 1, mesh0%np
        call mesh_r(mesh0, ip, rr, origin = xx(:, nn))
        guess0(ip) = guess0(ip) + (-1)**nn * beta*exp(-(rr/alpha)**2)
      end do
    end do
 
    call dio_function_output (io_function_fill_how('AxisX'), ".", "interpolation_target", global_namespace, &
      space, mesh0, guess0, unit_one, ierr)
    call dio_function_output (io_function_fill_how('AxisZ'), ".", "interpolation_target", global_namespace, &
      space, mesh0, guess0, unit_one, ierr)
    call dio_function_output (io_function_fill_how('PlaneZ'), ".", "interpolation_target", global_namespace, &
      space, mesh0, guess0, unit_one, ierr)
 
    ! We start by testing the interpolation scheme. For this, we generate a function on the fine grid
    ! and we inject it on the coarse grid. Then we interpolate it back to the fine grid and we compare
    ! This allows for testing the quality of the interpolation scheme
 
    ! move to level  1
    call dmultigrid_fine2coarse(mgrid%level(1)%tt, mgrid%level(0)%der, mesh1, guess0, guess1, injection)
    ! back to level 0
    call dmultigrid_coarse2fine(mgrid%level(1)%tt, mgrid%level(1)%der, mesh0, guess1, res0)
 
    call dio_function_output (io_function_fill_how('AxisX'), ".", "interpolation_result", global_namespace, &
      space, mesh0, res0, unit_one, ierr)
    call dio_function_output (io_function_fill_how('AxisZ'), ".", "interpolation_result", global_namespace, &
      space, mesh0, res0, unit_one, ierr)
    call dio_function_output (io_function_fill_how('PlaneZ'), ".", "interpolation_result", global_namespace, &
      space, mesh0, res0, unit_one, ierr)
 
    delta = dmf_nrm2(mesh0, guess0(1:mesh0%np)-res0(1:mesh0%np))
    write(message(1),'(a,e13.6)') 'Interpolation test (abs.) = ', delta
 
    ! Now we test if the restriction+interpolation combination returns the original result or not
    ! This allows to test if restriction and interpolation are adjoint operators or not.
 
    ! move to level  1
    call dmultigrid_fine2coarse(mgrid%level(1)%tt, mgrid%level(0)%der, mesh1, guess0, guess1, fullweight)
    ! back to level 0
    call dmultigrid_coarse2fine(mgrid%level(1)%tt, mgrid%level(1)%der, mesh0, guess1, res0)
 
    call dio_function_output (io_function_fill_how('AxisX'), ".", "restriction_result", global_namespace, &
      space, mesh0, res0, unit_one, ierr)
    call dio_function_output (io_function_fill_how('AxisZ'), ".", "restriction_result", global_namespace, &
      space, mesh0, res0, unit_one, ierr)
    call dio_function_output (io_function_fill_how('PlaneZ'), ".", "restriction_result", global_namespace, &
      space, mesh0, res0, unit_one, ierr)
 
    delta = dmf_nrm2(mesh0, guess0(1:mesh0%np)-res0(1:mesh0%np))
    write(message(2),'(a,e13.6)')  'Restriction test (abs.) = ', delta
    call messages_info(2)
 
    safe_deallocate_a(guess0)
    safe_deallocate_a(res0)
    safe_deallocate_a(guess1)
 
    pop_sub(multigrid_test_interpolation)
  end subroutine multigrid_test_interpolation
 
 
  subroutine test_current_density(namespace)
    type(namespace_t), intent(in) :: namespace
    type(electrons_t), pointer :: sys
 
    type(current_t) :: current
    character(len=MAX_PATH_LEN) :: fname
    integer :: ierr, ip, idir
    integer(int64) :: out_how
    real(real64), allocatable :: current_para_ref(:,:), current_dia_ref(:,:), current_mag_ref(:,:), delta(:)
    real(real64) :: xx(3), rr, a0, mag_curr, sin_thet, sin_phi, cos_phi, vec_pot_slope
    complex(real64) :: alpha
 
    sys => electrons_t(namespace, int(option__calculationmode__dummy, int32))
    call sys%init_parallelization(mpi_world)
 
    alpha = (0.0_real64, 0.5_real64)
    a0 = m_one
    vec_pot_slope = 0.4_real64 ! units of B field
 
    call states_elec_allocate_wfns(sys%st, sys%gr, wfs_type = type_cmplx)
    call set_hydrogen_states(sys%st%group%psib(1, 1), sys%gr, namespace, alpha, a0)
 
    call current_init(current, namespace)
 
    call hamiltonian_elec_epot_generate(sys%hm, sys%namespace, sys%space, sys%gr, sys%ions, sys%ext_partners, sys%st)
 
    safe_allocate(sys%hm%hm_base%vector_potential(1:3, 1:sys%gr%np))
 
    sys%hm%hm_base%vector_potential = m_zero
    do ip = 1, sys%gr%np
      xx = sys%gr%x(1:3, ip)
      sys%hm%hm_base%vector_potential(2, ip) = vec_pot_slope * xx(1) / p_c  ! vector potential is here devided by c_0
    end do
 
    call states_elec_allocate_current(sys%st, sys%space, sys%gr)
    call density_calc(sys%st, sys%gr, sys%st%rho)
    ! paramagnetic + diamagnetic current densities
    call current_calculate(current, namespace, sys%gr, sys%hm, sys%space, sys%st)
 
    safe_allocate(current_para_ref(1:sys%gr%np,1:3))
    safe_allocate(current_dia_ref(1:sys%gr%np,1:3))
    safe_allocate(current_mag_ref(1:sys%gr%np,1:3))
    safe_allocate(delta(1:sys%gr%np))
 
    ! analytic paramagnetic
    current_para_ref(:,:) = m_zero
    do ip = 1, sys%gr%np
      call mesh_r(sys%gr, ip, rr)
      xx = sys%gr%x(1:3, ip)
      if (rr > r_small) then
        current_para_ref(ip,1:3) = - (psi_2s(rr, a0) * dr_psi_1s(rr, a0)  - &
          psi_1s(rr, a0) * dr_psi_2s(rr, a0) ) * aimag(alpha) / (1 + abs(alpha)**2) * xx(1:3) / rr
      end if
    end do
 
    write(fname, '(a)') 'current_para'
    out_how = io_function_fill_how("PlaneZ")
    call io_function_output_vector(out_how , './' , trim(fname), namespace, sys%space, sys%gr, &
      sys%st%current_para(:,:,1), unit_one, ierr)
 
    write(fname, '(a)') 'current_para-ref'
    out_how = io_function_fill_how("PlaneZ")
    call io_function_output_vector(out_how , './' , trim(fname), namespace, sys%space, sys%gr, &
      current_para_ref(:,:), unit_one, ierr)
 
    do idir = 1, 3
      delta = m_zero
      delta(:) = current_para_ref(1:sys%gr%np, idir) - sys%st%current_para(1:sys%gr%np, idir, 1)
      write(message(idir),*) 'idir =',idir,', norm2(delta paramagnetic)',norm2(delta)
    end do
    call messages_info(3)
 
    ! analytic diamagnetic
    current_dia_ref(:,:) = m_zero
    do ip = 1, sys%gr%np
      call mesh_r(sys%gr, ip, rr)
      current_dia_ref(ip,1:3) = - sys%hm%hm_base%vector_potential(1:3,ip) *&
        m_one / (1 + abs(alpha)**2) * abs(lc_hydrogen_state(rr, alpha, a0))**2
    end do
 
    write(fname, '(a)') 'current_dia'
    out_how = io_function_fill_how("PlaneZ")
    call io_function_output_vector(out_how , './' , trim(fname), namespace, sys%space, sys%gr, &
      sys%st%current_dia(:,:,1), unit_one, ierr)
 
    write(fname, '(a)') 'current_dia-ref'
    out_how = io_function_fill_how("PlaneZ")
    call io_function_output_vector(out_how , './' , trim(fname), namespace, sys%space, sys%gr, &
      current_dia_ref(:,:), unit_one, ierr)
 
    do idir = 1, 3
      delta = m_zero
      delta(:) = current_dia_ref(1:sys%gr%np, idir) - sys%st%current_dia(1:sys%gr%np, idir, 1)
      write(message(idir),*) 'idir =',idir,', norm2(delta diamagnetic)',norm2(delta)
    end do
    call messages_info(3)
 
    ! magnetization current
    call current_calculate_mag(sys%gr%der, sys%st)
 
    ! analytic magnetization
    current_mag_ref(:,:) = m_zero
    do ip = 1, sys%gr%np
      call mesh_r(sys%gr, ip, rr)
      xx = sys%gr%x(1:3, ip)
      if (norm2(xx(1:2)) > r_small .and. rr > r_small) then
        sin_thet = norm2(xx(1:2)) / rr
        sin_phi = xx(2) / norm2(xx(1:2))
        cos_phi = xx(1) / norm2(xx(1:2))
        mag_curr = m_two * (psi_1s(rr,a0)*dr_psi_1s(rr,a0) + real(alpha)*(psi_1s(rr,a0)*dr_psi_2s(rr,a0) &
          + dr_psi_1s(rr,a0)*psi_2s(rr,a0)) + abs(alpha)**2 * psi_2s(rr,a0)*dr_psi_2s(rr,a0))
        ! minus signs are reversed because of the charge of the electron
        current_mag_ref(ip,1) = m_half * mag_curr * sin_thet * sin_phi / (1+abs(alpha)**2)
        current_mag_ref(ip,2) = -m_half * mag_curr * sin_thet * cos_phi / (1+abs(alpha)**2)
      endif
    end do
 
    write(fname, '(a)') 'current_mag'
    out_how = io_function_fill_how("PlaneZ")
    call io_function_output_vector(out_how , './' , trim(fname), namespace, sys%space, sys%gr, &
      sys%st%current_mag(:,:,1), unit_one, ierr)
 
    write(fname, '(a)') 'current_mag-ref'
    out_how = io_function_fill_how("PlaneZ")
    call io_function_output_vector(out_how , './' , trim(fname), namespace, sys%space, sys%gr, &
      current_mag_ref(:,:), unit_one, ierr)
 
    do idir = 1, 3
      delta = m_zero
      delta(:) = current_mag_ref(1:sys%gr%np, idir) - sys%st%current_mag(1:sys%gr%np, idir, 1)
      write(message(idir),*) 'idir =',idir,', norm2(delta magnetization)',norm2(delta)
    end do
    call messages_info(3)
 
    safe_deallocate_a(current_para_ref)
    safe_deallocate_a(current_dia_ref)
    safe_deallocate_a(current_mag_ref)
    safe_deallocate_a(delta)
    safe_deallocate_p(sys)
 
  end subroutine test_current_density
 
 
  subroutine set_hydrogen_states(psib, mesh, namespace, alpha, a0)
    class(batch_t), intent(inout) :: psib
    class(mesh_t),  intent(in)    :: mesh
    type(namespace_t), intent(in) :: namespace
    complex(real64),   intent(in) :: alpha
    real(real64),      intent(in) :: a0
 
    complex(real64), allocatable :: zff(:)
    integer :: ip
    real(real64) :: rr
 
    push_sub(set_hydrogen_states)
 
    ! psi = phi_{1s} + \alpha \phi_{2s}
    safe_allocate(zff(1:mesh%np))
    if (type_is_complex(psib%type())) then
      do ip = 1, mesh%np
        call mesh_r(mesh, ip, rr)
        zff(ip) = m_one / sqrt(1 + abs(alpha)**2) * lc_hydrogen_state(rr, alpha, a0)
        call batch_set_state(psib, 1, mesh%np, zff)
      end do
      safe_deallocate_a(zff)
    else
      write(message(1),*) "States should be complex for the linear combination of hydrogenic states to work"
      call messages_info(1, namespace=namespace)
    end if
 
    pop_sub(set_hydrogen_states)
  end subroutine set_hydrogen_states
 
  complex(real64) function lc_hydrogen_state(rr, alpha, a0)
    real(real64), intent(in) :: a0, rr
    complex(real64), intent(in) :: alpha
 
    lc_hydrogen_state = psi_1s(rr, a0) + alpha * psi_2s(rr, a0)
  end function lc_hydrogen_state
 
  ! phi_{1s} = R_{10}(r)Y_{00}(\theta, \phi) = 1/(2\sqrt(\pi)) * 2 a0^{-3/2} * \exp(-r/a0)
  real(real64) function psi_1s(rr, a0)
    real(real64), intent(in) :: a0, rr
 
    psi_1s = a0**(-m_three/m_two) * exp(-rr / a0) / sqrt(m_pi)
  end function psi_1s
 
  ! phi_{2s} = R_{20}(r)Y_{00}(\theta, \phi) = 1/(2\sqrt(\pi)) * \sqrt(2) a0^{-3/2}  (1 - r/(2a0)) \exp(-r/(2a0))
  real(real64) function psi_2s(rr, a0)
    real(real64), intent(in) :: a0, rr
 
    psi_2s = sqrt(m_two) * a0**(-m_three/m_two) * (m_one - rr/(m_two * a0)) * exp(-rr/(m_two * a0)) &
      / (m_two * sqrt(m_pi))
  end function psi_2s
 
  real(real64) function dr_psi_1s(rr, a0)
    real(real64), intent(in) :: a0, rr
 
    dr_psi_1s = -(m_one / a0) * psi_1s(rr, a0)
  end function dr_psi_1s
 
  real(real64) function dr_psi_2s(rr, a0)
    real(real64), intent(in) :: a0, rr
 
    dr_psi_2s = -(m_half / a0) * psi_2s(rr, a0) - &
      a0**(-m_five/m_two) * exp(-rr/(m_two * a0)) / (sqrt(m_two) * m_two * sqrt(m_pi))
  end function dr_psi_2s
 
 
  subroutine test_csv_input(namespace)
    type(namespace_t), intent(in) :: namespace
 
    integer :: ierr
    integer(int64) :: i, j, k
    integer(int64) :: dims(3)
    character(len=MAX_PATH_LEN) :: fname
 
    real(real64), allocatable :: ff(:)
 
    push_sub(test_csv_input)
 
    !%Variable TestCSVFileName
    !%Type string
    !%Section Calculation Modes::Test
    !%Description
    !% The file name of the csv file to be read
    !%End
    call parse_variable(namespace, 'TestCSVFileName', "", fname)
 
    message(1) = "Attempting to probe "//trim(fname)
    call messages_info(1, namespace=namespace)
 
    call io_csv_get_info(fname, dims, ierr)
    if (ierr == 0) then
      message(1) = "Probing successful."
      write(message(2), '("found dimensions: ",3I20)') dims
      call messages_info(2, namespace=namespace)
    else
      write(message(1),'("Probing failed. ierr = ",I5)') ierr
      call messages_fatal(1, namespace=namespace)
    end if
 
    safe_allocate(ff(1:dims(1)*dims(2)*dims(3)))
 
    message(1) = "Attempting to read "//trim(fname)
    call messages_info(1, namespace=namespace)
 
    call dread_csv(fname, dims(1)*dims(2)*dims(3), ff, ierr)
    if (ierr == 0) then
      message(1) = "Reading successful."
      call messages_info(1, namespace=namespace)
 
      do k=1, min(4_int64, dims(3))
        do j=1, min(4_int64, dims(2))
          write(message(j), '("data  ",2I5, 1X, 4F8.2)') k, j, &
            (ff(i + dims(1)*(j-1) + dims(1)* dims(2)*(k-1)), i=1, min(4_int64, dims(1)))
        end do
        write(message(int(j, int32)), '("")')
        call messages_info(int(j, int32), namespace=namespace)
      end do
 
    else
      message(1) = "Reading failed."
      call messages_fatal(1, namespace=namespace)
    end if
 
    safe_deallocate_a(ff)
 
    pop_sub(test_csv_input)
  end subroutine test_csv_input
 
end module test_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: