sirius_interface.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
!***************************************************************************************************
!> \brief Interface to the SIRIUS Library
!> \par History
!>      07.2018 initial create
!> \author JHU
!***************************************************************************************************
#if defined(__SIRIUS)
MODULE sirius_interface
   USE iso_c_binding,                   ONLY: c_double,&
                                              c_int,&
                                              c_loc
   USE atom_kind_orbitals,              ONLY: calculate_atomic_orbitals,&
                                              gth_potential_conversion
   USE atom_types,                      ONLY: atom_gthpot_type
   USE atom_upf,                        ONLY: atom_upfpot_type
   USE atom_utils,                      ONLY: atom_local_potential
   USE atomic_kind_types,               ONLY: atomic_kind_type,&
                                              get_atomic_kind
   USE cell_types,                      ONLY: cell_type,&
                                              real_to_scaled
   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_get_default_io_unit,&
                                              cp_logger_type
   USE cp_output_handling,              ONLY: cp_p_file,&
                                              cp_print_key_finished_output,&
                                              cp_print_key_should_output,&
                                              cp_print_key_unit_nr
   USE external_potential_types,        ONLY: gth_potential_type
   USE input_constants,                 ONLY: do_gapw_log
   USE input_cp2k_pwdft,                ONLY: sirius_func_vdwdf,&
                                              sirius_func_vdwdf2,&
                                              sirius_func_vdwdfcx
   USE input_section_types,             ONLY: section_vals_get,&
                                              section_vals_get_subs_vals,&
                                              section_vals_get_subs_vals2,&
                                              section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: default_string_length,&
                                              dp
   USE machine,                         ONLY: m_flush
   USE mathconstants,                   ONLY: fourpi,&
                                              gamma1
   USE message_passing,                 ONLY: mp_para_env_type
   USE particle_types,                  ONLY: particle_type
   USE physcon,                         ONLY: massunit
   USE pwdft_environment_types,         ONLY: pwdft_energy_type,&
                                              pwdft_env_get,&
                                              pwdft_env_set,&
                                              pwdft_environment_type
   USE qs_grid_atom,                    ONLY: allocate_grid_atom,&
                                              create_grid_atom,&
                                              deallocate_grid_atom,&
                                              grid_atom_type
   USE qs_kind_types,                   ONLY: get_qs_kind,&
                                              qs_kind_type
   USE qs_subsys_types,                 ONLY: qs_subsys_get,&
                                              qs_subsys_type
   USE sirius,                          ONLY: &
        sirius_integer_array_type, sirius_integer_type, sirius_logical_array_type, &
        sirius_logical_type, sirius_number_array_type, sirius_number_type, &
        sirius_string_array_type, sirius_string_type, sirius_add_atom, sirius_add_atom_type, &
        sirius_add_atom_type_radial_function, sirius_add_xc_functional, sirius_context_handler, &
        sirius_create_context, sirius_create_ground_state, sirius_create_kset_from_grid, &
        sirius_finalize, sirius_find_ground_state, sirius_get_band_energies, &
        sirius_get_band_occupancies, sirius_get_energy, sirius_get_forces, &
        sirius_get_kpoint_properties, sirius_get_num_kpoints, sirius_get_parameters, &
        sirius_get_stress_tensor, sirius_ground_state_handler, sirius_import_parameters, &
        sirius_initialize, sirius_initialize_context, sirius_kpoint_set_handler, &
        sirius_option_get_info, sirius_option_get_section_length, sirius_option_set, &
        sirius_set_atom_position, sirius_set_atom_type_dion, sirius_set_atom_type_hubbard, &
        sirius_set_atom_type_radial_grid, sirius_set_lattice_vectors, sirius_set_mpi_grid_dims, &
        sirius_update_ground_state
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
!     *** Global parameters ***
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'sirius_interface'
 
!     *** Public subroutines ***
 
   PUBLIC :: cp_sirius_init, cp_sirius_finalize
   PUBLIC :: cp_sirius_create_env, cp_sirius_energy_force, cp_sirius_update_context
 
CONTAINS
 
!***************************************************************************************************
!> \brief ...
!> \param
!> \par History
!>      07.2018 start the Sirius library
!> \author JHU
! **************************************************************************************************
   SUBROUTINE cp_sirius_init()
      CALL sirius_initialize(.false.)
   END SUBROUTINE cp_sirius_init
 
!***************************************************************************************************
!> \brief ...
!> \param
!> \par History
!>      07.2018 stop the Sirius library
!> \author JHU
! **************************************************************************************************
   SUBROUTINE cp_sirius_finalize()
      CALL sirius_finalize(.false., .false., .false.)
   END SUBROUTINE cp_sirius_finalize
 
!***************************************************************************************************
!> \brief ...
!> \param pwdft_env ...
!> \param
!> \par History
!>      07.2018 Create the Sirius environment
!> \author JHU
! **************************************************************************************************
   SUBROUTINE cp_sirius_create_env(pwdft_env)
      TYPE(pwdft_environment_type), POINTER              :: pwdft_env
#if defined(__SIRIUS)
 
      CHARACTER(len=2)                                   :: element_symbol
      CHARACTER(len=default_string_length)               :: label
      INTEGER                                            :: i, ii, jj, iatom, ibeta, ifun, ikind, iwf, j, l, &
                                                            n, ns, natom, nbeta, nbs, nkind, nmesh, &
                                                            num_mag_dims, sirius_mpi_comm, vdw_func, nu, lu, output_unit
      INTEGER, DIMENSION(:), POINTER                     :: mpi_grid_dims
      INTEGER(KIND=C_INT), DIMENSION(3)                  :: k_grid, k_shift
      INTEGER, DIMENSION(:), POINTER                     :: kk
      LOGICAL                                            :: up, use_ref_cell
      LOGICAL(4)                                         :: use_so, use_symmetry, dft_plus_u_atom
      REAL(KIND=c_double), ALLOCATABLE, DIMENSION(:)     :: fun
      REAL(KIND=c_double), ALLOCATABLE, DIMENSION(:, :)  :: dion
      REAL(KIND=c_double), DIMENSION(3)                  :: a1, a2, a3, v1, v2
      REAL(KIND=dp)                                      :: al, angle1, angle2, cval, focc, &
                                                            magnetization, mass, pf, rl, zeff, alpha_u, beta_u, &
                                                            j0_u, j_u, u_u, occ_u, u_minus_j, vnlp, vnlm
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: beta, corden, ef, fe, locpot, rc, rp
      REAL(KIND=dp), DIMENSION(3)                        :: vr, vs, j_t
      REAL(KIND=dp), DIMENSION(:), POINTER               :: density
      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: wavefunction, wfninfo
      TYPE(atom_gthpot_type), POINTER                    :: gth_atompot
      TYPE(atom_upfpot_type), POINTER                    :: upf_pot
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(atomic_kind_type), POINTER                    :: atomic_kind
      TYPE(cell_type), POINTER                           :: my_cell
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(grid_atom_type), POINTER                      :: atom_grid
      TYPE(gth_potential_type), POINTER                  :: gth_potential
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      TYPE(qs_subsys_type), POINTER                      :: qs_subsys
      TYPE(section_vals_type), POINTER                   :: pwdft_section, pwdft_sub_section, &
                                                            xc_fun, xc_section
      TYPE(sirius_context_handler)                       :: sctx
      TYPE(sirius_ground_state_handler)                  :: gs_handler
      TYPE(sirius_kpoint_set_handler)                    :: ks_handler
 
      cpassert(ASSOCIATED(pwdft_env))
 
      output_unit = cp_logger_get_default_io_unit()
      ! create context of simulation
      CALL pwdft_env_get(pwdft_env, para_env=para_env)
      sirius_mpi_comm = para_env%get_handle()
      CALL sirius_create_context(sirius_mpi_comm, sctx)
 
!     the "fun" starts.
 
      CALL pwdft_env_get(pwdft_env=pwdft_env, pwdft_input=pwdft_section, xc_input=xc_section)
 
      CALL section_vals_val_get(pwdft_section, "ignore_convergence_failure", &
                                l_val=pwdft_env%ignore_convergence_failure)
      ! cp2k should *have* a function that return all xc_functionals. Doing
      ! manually is prone to errors
 
      IF (ASSOCIATED(xc_section)) THEN
         ifun = 0
         DO
            ifun = ifun + 1
            xc_fun => section_vals_get_subs_vals2(xc_section, i_section=ifun)
            IF (.NOT. ASSOCIATED(xc_fun)) EXIT
            ! Here, we do not have to check whether the functional name starts with XC_
            ! because we only allow the shorter form w/o XC_
            CALL sirius_add_xc_functional(sctx, "XC_"//trim(xc_fun%section%name))
         END DO
      END IF
 
      !     import control section
      pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "control")
      IF (ASSOCIATED(pwdft_sub_section)) THEN
         CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "control")
         CALL section_vals_val_get(pwdft_sub_section, "mpi_grid_dims", i_vals=mpi_grid_dims)
      END IF
 
!     import parameters section
      pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "parameters")
 
      IF (ASSOCIATED(pwdft_sub_section)) THEN
         CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "parameters")
         CALL section_vals_val_get(pwdft_sub_section, "ngridk", i_vals=kk)
         k_grid(1) = kk(1)
         k_grid(2) = kk(2)
         k_grid(3) = kk(3)
 
         CALL section_vals_val_get(pwdft_sub_section, "shiftk", i_vals=kk)
         k_shift(1) = kk(1)
         k_shift(2) = kk(2)
         k_shift(3) = kk(3)
         CALL section_vals_val_get(pwdft_sub_section, "num_mag_dims", i_val=num_mag_dims)
         CALL section_vals_val_get(pwdft_sub_section, "use_symmetry", l_val=use_symmetry)
         CALL section_vals_val_get(pwdft_sub_section, "so_correction", l_val=use_so)
 
! now check if van der walls corrections are needed
         vdw_func = -1
#ifdef __LIBVDWXC
         CALL section_vals_val_get(pwdft_sub_section, "vdw_functional", i_val=vdw_func)
         SELECT CASE (vdw_func)
         CASE (sirius_func_vdwdf)
            CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF")
         CASE (sirius_func_vdwdf2)
            CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF2")
         CASE (sirius_func_vdwdfcx)
            CALL sirius_add_xc_functional(sctx, "XC_FUNC_VDWDF2")
         CASE default
         END SELECT
#endif
 
      END IF
 
!     import mixer section
      pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "mixer")
      IF (ASSOCIATED(pwdft_sub_section)) THEN
         CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "mixer")
      END IF
 
!     import settings section
      pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "settings")
      IF (ASSOCIATED(pwdft_sub_section)) THEN
         CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "settings")
      END IF
 
      !     import solver section
      pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "iterative_solver")
      IF (ASSOCIATED(pwdft_sub_section)) THEN
         CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "iterative_solver")
      END IF
 
#if defined(__SIRIUS_DFTD4)
      ! import dftd3 and dftd4 section
      pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "dftd4")
      IF (ASSOCIATED(pwdft_sub_section)) THEN
         CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "dftd4")
      END IF
 
      pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "dftd3")
      IF (ASSOCIATED(pwdft_sub_section)) THEN
         CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "dftd3")
      END IF
#endif
 
      !
      ! uncomment these lines when nlcg is officially supported
      !
#if defined(__SIRIUS_NLCG)
      !     import nlcg section
      pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "nlcg")
      IF (ASSOCIATED(pwdft_sub_section)) THEN
         CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "nlcg")
      END IF
#endif
 
#if defined(__SIRIUS_VCSQNM)
      pwdft_sub_section => section_vals_get_subs_vals(pwdft_section, "vcsqnm")
      IF (ASSOCIATED(pwdft_sub_section)) THEN
         CALL cp_sirius_fill_in_section(sctx, pwdft_sub_section, "vcsqnm")
      END IF
#endif
 
      !CALL sirius_dump_runtime_setup(sctx, "runtime.json")
      CALL sirius_import_parameters(sctx, '{}')
 
! lattice vectors of the unit cell should be in [a.u.] (length is in [a.u.])
      CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
      CALL qs_subsys_get(qs_subsys, cell=my_cell, use_ref_cell=use_ref_cell)
      a1(:) = my_cell%hmat(:, 1)
      a2(:) = my_cell%hmat(:, 2)
      a3(:) = my_cell%hmat(:, 3)
      CALL sirius_set_lattice_vectors(sctx, a1(1), a2(1), a3(1))
 
      IF (use_ref_cell) THEN
         cpwarn("SIRIUS| The specified CELL_REF will be ignored for PW_DFT calculations")
      END IF
 
! set up the atomic type definitions
      CALL qs_subsys_get(qs_subsys, &
                         atomic_kind_set=atomic_kind_set, &
                         qs_kind_set=qs_kind_set, &
                         particle_set=particle_set)
      nkind = SIZE(atomic_kind_set)
      DO ikind = 1, nkind
         CALL get_atomic_kind(atomic_kind_set(ikind), &
                              name=label, element_symbol=element_symbol, mass=mass)
         CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
         NULLIFY (upf_pot, gth_potential)
         CALL get_qs_kind(qs_kind_set(ikind), upf_potential=upf_pot, gth_potential=gth_potential)
 
         IF (ASSOCIATED(upf_pot)) THEN
            CALL sirius_add_atom_type(sctx, label, fname=upf_pot%filename, &
                                      symbol=element_symbol, &
                                      mass=real(mass/massunit, kind=c_double))
 
         ELSEIF (ASSOCIATED(gth_potential)) THEN
!
            NULLIFY (atom_grid)
            CALL allocate_grid_atom(atom_grid)
            nmesh = 929
            atom_grid%nr = nmesh
            CALL create_grid_atom(atom_grid, nmesh, 1, 1, 0, do_gapw_log)
            ALLOCATE (rp(nmesh), fun(nmesh))
            IF (atom_grid%rad(1) < atom_grid%rad(nmesh)) THEN
               up = .true.
            ELSE
               up = .false.
            END IF
            IF (up) THEN
               rp(1:nmesh) = atom_grid%rad(1:nmesh)
            ELSE
               DO i = 1, nmesh
                  rp(i) = atom_grid%rad(nmesh - i + 1)
               END DO
            END IF
! add new atom type
            CALL sirius_add_atom_type(sctx, label, &
                                      zn=nint(zeff + 0.001d0), &
                                      symbol=element_symbol, &
                                      mass=real(mass/massunit, kind=c_double), &
                                      spin_orbit=gth_potential%soc)
!
            ALLOCATE (gth_atompot)
            CALL gth_potential_conversion(gth_potential, gth_atompot)
! set radial grid
            fun(1:nmesh) = rp(1:nmesh)
            CALL sirius_set_atom_type_radial_grid(sctx, label, nmesh, fun(1))
! set beta-projectors
! GTH SOC uses the same projectors, SIRIUS can use the same or different projectors for l+1/2, l-1/2 (l > 0 l+1/2 l < 0 l-/2 )
            ALLOCATE (ef(nmesh), beta(nmesh))
            ibeta = 0
            DO l = 0, 3
               IF (gth_atompot%nl(l) == 0) cycle
               rl = gth_atompot%rcnl(l)
! we need to multiply by r so that data transferred to sirius are r \beta(r) not beta(r)
               ef(1:nmesh) = exp(-0.5_dp*rp(1:nmesh)*rp(1:nmesh)/(rl*rl))
               DO i = 1, gth_atompot%nl(l)
                  pf = rl**(l + 0.5_dp*(4._dp*i - 1._dp))
                  j = l + 2*i - 1
                  pf = sqrt(2._dp)/(pf*sqrt(gamma1(j)))
                  beta(:) = pf*rp**(l + 2*i - 2)*ef
                  ibeta = ibeta + 1
                  fun(1:nmesh) = beta(1:nmesh)*rp(1:nmesh)
                  CALL sirius_add_atom_type_radial_function(sctx, label, &
                                                            "beta", fun(1), nmesh, l=l)
                  ! we double the number of beta projectors for SO and l>0
                  IF (gth_atompot%soc .AND. l /= 0) THEN
                     CALL sirius_add_atom_type_radial_function(sctx, label, &
                                                               "beta", fun(1), nmesh, l=-l)
                  END IF
               END DO
            END DO
            DEALLOCATE (ef, beta)
            nbeta = ibeta
 
! nonlocal PP matrix elements
            IF (gth_atompot%soc) THEN
               nbs = 2*nbeta - gth_atompot%nl(0)
               ALLOCATE (dion(nbs, nbs))
            ELSE
               ALLOCATE (dion(nbeta, nbeta))
            END IF
            dion = 0.0_dp
            IF (gth_atompot%soc) THEN
               ns = gth_atompot%nl(0)
               IF (ns /= 0) THEN
                  dion(1:ns, 1:ns) = gth_atompot%hnl(1:ns, 1:ns, 0)
               END IF
               DO l = 1, 3
                  IF (gth_atompot%nl(l) == 0) cycle
                  DO i = 1, gth_atompot%nl(l)
                     ii = ns + 2*sum(gth_atompot%nl(1:l - 1))
                     ii = ii + 2*(i - 1) + 1
                     DO j = 1, gth_atompot%nl(l)
                        jj = ns + 2*sum(gth_atompot%nl(1:l - 1))
                        jj = jj + 2*(j - 1) + 1
                        vnlp = gth_atompot%hnl(i, j, l) + 0.5_dp*l*gth_atompot%knl(i, j, l)
                        vnlm = gth_atompot%hnl(i, j, l) - 0.5_dp*(l + 1)*gth_atompot%knl(i, j, l)
                        dion(ii, jj) = vnlp
                        dion(ii + 1, jj + 1) = vnlm
                     END DO
                  END DO
               END DO
               CALL sirius_set_atom_type_dion(sctx, label, nbs, dion(1, 1))
            ELSE
               DO l = 0, 3
                  IF (gth_atompot%nl(l) == 0) cycle
                  ibeta = sum(gth_atompot%nl(0:l - 1)) + 1
                  i = ibeta + gth_atompot%nl(l) - 1
                  dion(ibeta:i, ibeta:i) = gth_atompot%hnl(1:gth_atompot%nl(l), 1:gth_atompot%nl(l), l)
               END DO
               CALL sirius_set_atom_type_dion(sctx, label, nbeta, dion(1, 1))
            END IF
 
            DEALLOCATE (dion)
 
! set non-linear core correction
            IF (gth_atompot%nlcc) THEN
               ALLOCATE (corden(nmesh), fe(nmesh), rc(nmesh))
               corden(:) = 0.0_dp
               n = gth_atompot%nexp_nlcc
               DO i = 1, n
                  al = gth_atompot%alpha_nlcc(i)
                  rc(:) = rp(:)/al
                  fe(:) = exp(-0.5_dp*rc(:)*rc(:))
                  DO j = 1, gth_atompot%nct_nlcc(i)
                     cval = gth_atompot%cval_nlcc(j, i)
                     corden(:) = corden(:) + fe(:)*rc(:)**(2*j - 2)*cval
                  END DO
               END DO
               fun(1:nmesh) = corden(1:nmesh)*rp(1:nmesh)
               CALL sirius_add_atom_type_radial_function(sctx, label, "ps_rho_core", &
                                                         fun(1), nmesh)
               DEALLOCATE (corden, fe, rc)
            END IF
 
! local potential
            ALLOCATE (locpot(nmesh))
            locpot(:) = 0.0_dp
            CALL atom_local_potential(locpot, gth_atompot, rp)
            fun(1:nmesh) = locpot(1:nmesh)
            CALL sirius_add_atom_type_radial_function(sctx, label, "vloc", &
                                                      fun(1), nmesh)
            DEALLOCATE (locpot)
!
            NULLIFY (density, wavefunction, wfninfo)
            CALL calculate_atomic_orbitals(atomic_kind_set(ikind), qs_kind_set(ikind), &
                                           density=density, wavefunction=wavefunction, &
                                           wfninfo=wfninfo, agrid=atom_grid)
 
! set the atomic radial functions
            DO iwf = 1, SIZE(wavefunction, 2)
               focc = wfninfo(1, iwf)
               l = nint(wfninfo(2, iwf))
! we can not easily get the principal quantum number
               nu = -1
               IF (up) THEN
                  fun(1:nmesh) = wavefunction(1:nmesh, iwf)*rp(i)
               ELSE
                  DO i = 1, nmesh
                     fun(i) = wavefunction(nmesh - i + 1, iwf)*rp(i)
                  END DO
               END IF
               CALL sirius_add_atom_type_radial_function(sctx, &
                                                         label, "ps_atomic_wf", &
                                                         fun(1), nmesh, l=l, occ=real(focc, kind=c_double), n=nu)
            END DO
 
! set total charge density of a free atom (to compute initial rho(r))
            IF (up) THEN
               fun(1:nmesh) = fourpi*density(1:nmesh)*atom_grid%rad(1:nmesh)**2
            ELSE
               DO i = 1, nmesh
                  fun(i) = fourpi*density(nmesh - i + 1)*atom_grid%rad(nmesh - i + 1)**2
               END DO
            END IF
            CALL sirius_add_atom_type_radial_function(sctx, label, "ps_rho_total", &
                                                      fun(1), nmesh)
 
            IF (ASSOCIATED(density)) DEALLOCATE (density)
            IF (ASSOCIATED(wavefunction)) DEALLOCATE (wavefunction)
            IF (ASSOCIATED(wfninfo)) DEALLOCATE (wfninfo)
 
            CALL deallocate_grid_atom(atom_grid)
            DEALLOCATE (rp, fun)
            DEALLOCATE (gth_atompot)
!
         ELSE
            CALL cp_abort(__location__, &
                          "CP2K/SIRIUS: atomic kind needs UPF or GTH potential definition")
         END IF
 
         CALL get_qs_kind(qs_kind_set(ikind), &
                          dft_plus_u_atom=dft_plus_u_atom, &
                          l_of_dft_plus_u=lu, &
                          n_of_dft_plus_u=nu, &
                          u_minus_j_target=u_minus_j, &
                          u_of_dft_plus_u=u_u, &
                          j_of_dft_plus_u=j_u, &
                          alpha_of_dft_plus_u=alpha_u, &
                          beta_of_dft_plus_u=beta_u, &
                          j0_of_dft_plus_u=j0_u, &
                          occupation_of_dft_plus_u=occ_u)
 
         IF (dft_plus_u_atom) THEN
            IF (nu < 1) THEN
               cpabort("CP2K/SIRIUS (hubbard): principal quantum number not specified")
            END IF
 
            IF (lu < 0) THEN
               cpabort("CP2K/SIRIUS (hubbard): l can not be negative.")
            END IF
 
            IF (occ_u < 0.0) THEN
               cpabort("CP2K/SIRIUS (hubbard): the occupation number can not be negative.")
            END IF
 
            j_t(:) = 0.0
            IF (abs(u_minus_j) < 1e-8) THEN
               j_t(1) = j_u
               CALL sirius_set_atom_type_hubbard(sctx, label, lu, nu, &
                                                 occ_u, u_u, j_t, alpha_u, beta_u, j0_u)
            ELSE
               CALL sirius_set_atom_type_hubbard(sctx, label, lu, nu, &
                                                 occ_u, u_minus_j, j_t, alpha_u, beta_u, j0_u)
            END IF
         END IF
 
      END DO
 
! add atoms to the unit cell
! WARNING: sirius accepts only fractional coordinates;
      natom = SIZE(particle_set)
      DO iatom = 1, natom
         vr(1:3) = particle_set(iatom)%r(1:3)
         CALL real_to_scaled(vs, vr, my_cell)
         atomic_kind => particle_set(iatom)%atomic_kind
         ikind = atomic_kind%kind_number
         CALL get_atomic_kind(atomic_kind, name=label)
         CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, magnetization=magnetization)
! angle of magnetization might come from input Atom x y z mx my mz
! or as an angle?
! Answer : SIRIUS only accept the magnetization as mx, my, mz
         IF (num_mag_dims .EQ. 3) THEN
            angle1 = 0.0_dp
            angle2 = 0.0_dp
            v1(1) = magnetization*sin(angle1)*cos(angle2)
            v1(2) = magnetization*sin(angle1)*sin(angle2)
            v1(3) = magnetization*cos(angle1)
         ELSE
            v1 = 0._dp
            v1(3) = magnetization
         END IF
         v2(1:3) = vs(1:3)
         CALL sirius_add_atom(sctx, label, v2(1), v1(1))
      END DO
 
      CALL sirius_set_mpi_grid_dims(sctx, 2, mpi_grid_dims)
 
! initialize global variables/indices/arrays/etc. of the simulation
      CALL sirius_initialize_context(sctx)
 
      ! strictly speaking the parameter use_symmetry is initialized at the
      ! beginning but it does no harm to do it that way
      IF (use_symmetry) THEN
         CALL sirius_create_kset_from_grid(sctx, k_grid(1), k_shift(1), use_symmetry=.true., kset_handler=ks_handler)
      ELSE
         CALL sirius_create_kset_from_grid(sctx, k_grid(1), k_shift(1), use_symmetry=.false., kset_handler=ks_handler)
      END IF
! create ground-state class
      CALL sirius_create_ground_state(ks_handler, gs_handler)
 
      CALL pwdft_env_set(pwdft_env, sctx=sctx, gs_handler=gs_handler, ks_handler=ks_handler)
#endif
   END SUBROUTINE cp_sirius_create_env
 
!***************************************************************************************************
!> \brief ...
!> \param pwdft_env ...
!> \param
!> \par History
!>      07.2018 Update the Sirius environment
!> \author JHU
! **************************************************************************************************
   SUBROUTINE cp_sirius_update_context(pwdft_env)
      TYPE(pwdft_environment_type), POINTER              :: pwdft_env
 
      INTEGER                                            :: iatom, natom
      REAL(KIND=c_double), DIMENSION(3)                  :: a1, a2, a3, v2
      REAL(KIND=dp), DIMENSION(3)                        :: vr, vs
      TYPE(cell_type), POINTER                           :: my_cell
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(qs_subsys_type), POINTER                      :: qs_subsys
      TYPE(sirius_context_handler)                       :: sctx
      TYPE(sirius_ground_state_handler)                  :: gs_handler
 
      cpassert(ASSOCIATED(pwdft_env))
      CALL pwdft_env_get(pwdft_env, sctx=sctx, gs_handler=gs_handler)
 
! get current positions and lattice vectors
      CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
 
! lattice vectors of the unit cell should be in [a.u.] (length is in [a.u.])
      CALL qs_subsys_get(qs_subsys, cell=my_cell)
      a1(:) = my_cell%hmat(:, 1)
      a2(:) = my_cell%hmat(:, 2)
      a3(:) = my_cell%hmat(:, 3)
      CALL sirius_set_lattice_vectors(sctx, a1(1), a2(1), a3(1))
 
! new atomic positions
      CALL qs_subsys_get(qs_subsys, particle_set=particle_set)
      natom = SIZE(particle_set)
      DO iatom = 1, natom
         vr(1:3) = particle_set(iatom)%r(1:3)
         CALL real_to_scaled(vs, vr, my_cell)
         v2(1:3) = vs(1:3)
         CALL sirius_set_atom_position(sctx, iatom, v2(1))
      END DO
 
! update ground-state class
      CALL sirius_update_ground_state(gs_handler)
 
      CALL pwdft_env_set(pwdft_env, sctx=sctx, gs_handler=gs_handler)
 
   END SUBROUTINE cp_sirius_update_context
 
! **************************************************************************************************
!> \brief ...
!> \param sctx ...
!> \param section ...
!> \param section_name ...
! **************************************************************************************************
   SUBROUTINE cp_sirius_fill_in_section(sctx, section, section_name)
      TYPE(sirius_context_handler), INTENT(INOUT)        :: sctx
      TYPE(section_vals_type), POINTER                   :: section
      CHARACTER(*), INTENT(in)                           :: section_name
 
      CHARACTER(len=256), TARGET                         :: option_name
      CHARACTER(len=4096)                                :: description, usage
      CHARACTER(len=80), DIMENSION(:), POINTER           :: tmp
      CHARACTER(len=80), TARGET                          :: str
      INTEGER                                            :: ctype, elem, ic, j
      INTEGER, DIMENSION(:), POINTER                     :: ivals
      INTEGER, TARGET                                    :: enum_length, ival, length, &
                                                            num_possible_values, number_of_options
      LOGICAL                                            :: explicit
      LOGICAL, DIMENSION(:), POINTER                     :: lvals
      LOGICAL, TARGET                                    :: found, lval
      REAL(kind=dp), DIMENSION(:), POINTER               :: rvals
      REAL(kind=dp), TARGET                              :: rval
 
      NULLIFY (rvals)
      NULLIFY (ivals)
      CALL sirius_option_get_section_length(section_name, number_of_options)
 
      DO elem = 1, number_of_options
         option_name = ''
         CALL sirius_option_get_info(section_name, &
                                     elem, &
                                     option_name, &
                                     256, &
                                     ctype, &
                                     num_possible_values, &
                                     enum_length, &
                                     description, &
                                     4096, &
                                     usage, &
                                     4096)
         IF ((option_name /= 'memory_usage') .AND. (option_name /= 'xc_functionals') .AND. (option_name /= 'vk')) THEN
            CALL section_vals_val_get(section, option_name, explicit=found)
            IF (found) THEN
               SELECT CASE (ctype)
               CASE (sirius_integer_type)
                  CALL section_vals_val_get(section, option_name, i_val=ival)
                  CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(ival))
               CASE (sirius_number_type)
                  CALL section_vals_val_get(section, option_name, r_val=rval)
                  CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(rval))
               CASE (sirius_logical_type)
                  CALL section_vals_val_get(section, option_name, l_val=lval)
                  CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(lval))
               CASE (sirius_string_type)      ! string nightmare
                  str = ''
                  CALL section_vals_val_get(section, option_name, explicit=explicit, c_val=str)
                  str = trim(adjustl(str))
                  DO j = 1, len(str)
                     ic = ichar(str(j:j))
                     IF (ic >= 65 .AND. ic < 90) str(j:j) = char(ic + 32)
                  END DO
 
                  CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(str), max_length=len_trim(str))
               CASE (sirius_integer_array_type)
                  CALL section_vals_val_get(section, option_name, i_vals=ivals)
                  CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(ivals(1)), &
                                         max_length=num_possible_values)
               CASE (sirius_number_array_type)
                  CALL section_vals_val_get(section, option_name, r_vals=rvals)
                  CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(rvals(1)), &
                                         max_length=num_possible_values)
               CASE (sirius_logical_array_type)
                  CALL section_vals_val_get(section, option_name, l_vals=lvals)
                  CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(lvals(1)), &
                                         max_length=num_possible_values)
               CASE (sirius_string_array_type)
                  CALL section_vals_val_get(section, option_name, explicit=explicit, n_rep_val=length)
                  DO j = 1, length
                     str = ''
                     CALL section_vals_val_get(section, option_name, i_rep_val=j, explicit=explicit, c_vals=tmp)
                     str = trim(adjustl(tmp(j)))
                     CALL sirius_option_set(sctx, section_name, option_name, ctype, c_loc(str), &
                                            max_length=len_trim(str), append=.true.)
                  END DO
               CASE DEFAULT
               END SELECT
            END IF
         END IF
      END DO
   END SUBROUTINE cp_sirius_fill_in_section
 
!***************************************************************************************************
!> \brief ...
!> \param pwdft_env ...
!> \param calculate_forces ...
!> \param calculate_stress_tensor ...
!> \param
!> \par History
!>      07.2018 start the Sirius library
!> \author JHU
! **************************************************************************************************
   SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress_tensor)
      TYPE(pwdft_environment_type), INTENT(INOUT), &
         POINTER                                         :: pwdft_env
      LOGICAL, INTENT(IN)                                :: calculate_forces, calculate_stress_tensor
 
      INTEGER                                            :: iw, n1, n2
      LOGICAL                                            :: do_print, gs_converged
      REAL(KIND=c_double)                                :: etotal
      REAL(KIND=c_double), ALLOCATABLE, DIMENSION(:, :)  :: cforces
      REAL(KIND=c_double), DIMENSION(3, 3)               :: cstress
      REAL(KIND=dp), DIMENSION(3, 3)                     :: stress
      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: forces
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(pwdft_energy_type), POINTER                   :: energy
      TYPE(section_vals_type), POINTER                   :: print_section, pwdft_input
      TYPE(sirius_ground_state_handler)                  :: gs_handler
 
      cpassert(ASSOCIATED(pwdft_env))
 
      NULLIFY (logger)
      logger => cp_get_default_logger()
      iw = cp_logger_get_default_io_unit(logger)
 
      CALL pwdft_env_get(pwdft_env=pwdft_env, gs_handler=gs_handler)
      CALL sirius_find_ground_state(gs_handler, converged=gs_converged)
 
      IF (gs_converged) THEN
         IF (iw > 0) WRITE (iw, '(A)') "CP2K/SIRIUS: ground state is converged"
      ELSE
         IF (pwdft_env%ignore_convergence_failure) THEN
            IF (iw > 0) WRITE (iw, '(A)') "CP2K/SIRIUS Warning: ground state is not converged"
         ELSE
            cpabort("CP2K/SIRIUS (ground state): SIRIUS did not converge.")
         END IF
      END IF
      IF (iw > 0) CALL m_flush(iw)
 
      CALL pwdft_env_get(pwdft_env=pwdft_env, energy=energy)
      etotal = 0.0_c_double
 
      CALL sirius_get_energy(gs_handler, 'band-gap', etotal)
      energy%band_gap = etotal
 
      etotal = 0.0_c_double
      CALL sirius_get_energy(gs_handler, 'total', etotal)
      energy%etotal = etotal
 
      ! extract entropy (TS returned by sirius is always negative, sign
      ! convention in QE)
      etotal = 0.0_c_double
      CALL sirius_get_energy(gs_handler, 'demet', etotal)
      energy%entropy = -etotal
 
      IF (calculate_forces) THEN
         CALL pwdft_env_get(pwdft_env=pwdft_env, forces=forces)
         n1 = SIZE(forces, 1)
         n2 = SIZE(forces, 2)
 
         ALLOCATE (cforces(n2, n1))
         cforces = 0.0_c_double
         CALL sirius_get_forces(gs_handler, 'total', cforces)
         ! Sirius computes the forces but cp2k use the gradient everywhere
         ! so a minus sign is needed.
         ! note also that sirius and cp2k store the forces transpose to each other
         ! sirius : forces(coordinates, atoms)
         ! cp2k : forces(atoms, coordinates)
         forces = -transpose(cforces(:, :))
         DEALLOCATE (cforces)
      END IF
 
      IF (calculate_stress_tensor) THEN
         cstress = 0.0_c_double
         CALL sirius_get_stress_tensor(gs_handler, 'total', cstress)
         stress(1:3, 1:3) = cstress(1:3, 1:3)
         CALL pwdft_env_set(pwdft_env=pwdft_env, stress=stress)
      END IF
 
      CALL pwdft_env_get(pwdft_env=pwdft_env, pwdft_input=pwdft_input)
      print_section => section_vals_get_subs_vals(pwdft_input, "PRINT")
      CALL section_vals_get(print_section, explicit=do_print)
      IF (do_print) THEN
         CALL cp_sirius_print_results(pwdft_env, print_section)
      END IF
   END SUBROUTINE cp_sirius_energy_force
 
!***************************************************************************************************
!> \brief ...
!> \param pwdft_env ...
!> \param print_section ...
!> \param
!> \par History
!>      12.2019 init
!> \author JHU
! **************************************************************************************************
   SUBROUTINE cp_sirius_print_results(pwdft_env, print_section)
      TYPE(pwdft_environment_type), INTENT(INOUT), &
         POINTER                                         :: pwdft_env
      TYPE(section_vals_type), POINTER                   :: print_section
 
      CHARACTER(LEN=default_string_length)               :: my_act, my_pos
      INTEGER                                            :: i, ik, iounit, ispn, iterstep, iv, iw, &
                                                            nbands, nhist, nkpts, nspins
      INTEGER(KIND=C_INT)                                :: cint
      LOGICAL                                            :: append, dos, ionode
      REAL(KIND=c_double)                                :: creal
      REAL(KIND=c_double), ALLOCATABLE, DIMENSION(:)     :: slist
      REAL(KIND=dp)                                      :: de, e_fermi(2), emax, emin, eval
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: wkpt
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: ehist, hist, occval
      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :)     :: energies, occupations
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(sirius_context_handler)                       :: sctx
      TYPE(sirius_ground_state_handler)                  :: gs_handler
      TYPE(sirius_kpoint_set_handler)                    :: ks_handler
 
      NULLIFY (logger)
      logger => cp_get_default_logger()
      ionode = logger%para_env%is_source()
      iounit = cp_logger_get_default_io_unit(logger)
 
      ! Density of States
      dos = btest(cp_print_key_should_output(logger%iter_info, print_section, "DOS"), cp_p_file)
      IF (dos) THEN
         CALL pwdft_env_get(pwdft_env, ks_handler=ks_handler)
         CALL pwdft_env_get(pwdft_env, gs_handler=gs_handler)
         CALL pwdft_env_get(pwdft_env, sctx=sctx)
 
         CALL section_vals_val_get(print_section, "DOS%DELTA_E", r_val=de)
         CALL section_vals_val_get(print_section, "DOS%APPEND", l_val=append)
 
         CALL sirius_get_num_kpoints(ks_handler, cint)
         nkpts = cint
         CALL sirius_get_parameters(sctx, num_bands=cint)
         nbands = cint
         CALL sirius_get_parameters(sctx, num_spins=cint)
         nspins = cint
         e_fermi(:) = 0.0_dp
         ALLOCATE (energies(nbands, nspins, nkpts))
         energies = 0.0_dp
         ALLOCATE (occupations(nbands, nspins, nkpts))
         occupations = 0.0_dp
         ALLOCATE (wkpt(nkpts))
         ALLOCATE (slist(nbands))
         DO ik = 1, nkpts
            CALL sirius_get_kpoint_properties(ks_handler, ik, creal)
            wkpt(ik) = creal
         END DO
         DO ik = 1, nkpts
            DO ispn = 1, nspins
               CALL sirius_get_band_energies(ks_handler, ik, ispn, slist)
               energies(1:nbands, ispn, ik) = slist(1:nbands)
               CALL sirius_get_band_occupancies(ks_handler, ik, ispn, slist)
               occupations(1:nbands, ispn, ik) = slist(1:nbands)
            END DO
         END DO
         emin = minval(energies)
         emax = maxval(energies)
         nhist = nint((emax - emin)/de) + 1
         ALLOCATE (hist(nhist, nspins), occval(nhist, nspins), ehist(nhist, nspins))
         hist = 0.0_dp
         occval = 0.0_dp
         ehist = 0.0_dp
 
         DO ik = 1, nkpts
            DO ispn = 1, nspins
               DO i = 1, nbands
                  eval = energies(i, ispn, ik) - emin
                  iv = nint(eval/de) + 1
                  cpassert((iv > 0) .AND. (iv <= nhist))
                  hist(iv, ispn) = hist(iv, ispn) + wkpt(ik)
                  occval(iv, ispn) = occval(iv, ispn) + wkpt(ik)*occupations(i, ispn, ik)
               END DO
            END DO
         END DO
         hist = hist/real(nbands, kind=dp)
         DO i = 1, nhist
            ehist(i, 1:nspins) = emin + (i - 1)*de
         END DO
 
         iterstep = logger%iter_info%iteration(logger%iter_info%n_rlevel)
         my_act = "WRITE"
         IF (append .AND. iterstep > 1) THEN
            my_pos = "APPEND"
         ELSE
            my_pos = "REWIND"
         END IF
 
         iw = cp_print_key_unit_nr(logger, print_section, "DOS", &
                                   extension=".dos", file_position=my_pos, file_action=my_act, &
                                   file_form="FORMATTED")
         IF (iw > 0) THEN
            IF (nspins == 2) THEN
               WRITE (unit=iw, fmt="(T2,A,I0,A,2F12.6)") &
                  "# DOS at iteration step i = ", iterstep, ", E_Fermi[a.u.] = ", e_fermi(1:2)
               WRITE (unit=iw, fmt="(T2,A, A)") "   Energy[a.u.]  Alpha_Density     Occupation", &
                  "   Beta_Density      Occupation"
            ELSE
               WRITE (unit=iw, fmt="(T2,A,I0,A,F12.6)") &
                  "# DOS at iteration step i = ", iterstep, ", E_Fermi[a.u.] = ", e_fermi(1)
               WRITE (unit=iw, fmt="(T2,A)") "   Energy[a.u.]       Density     Occupation"
            END IF
            DO i = 1, nhist
               eval = emin + (i - 1)*de
               IF (nspins == 2) THEN
                  WRITE (unit=iw, fmt="(F15.8,4F15.4)") eval, hist(i, 1), occval(i, 1), &
                     hist(i, 2), occval(i, 2)
               ELSE
                  WRITE (unit=iw, fmt="(F15.8,2F15.4)") eval, hist(i, 1), occval(i, 1)
               END IF
            END DO
         END IF
         CALL cp_print_key_finished_output(iw, logger, print_section, "DOS")
 
         DEALLOCATE (energies, occupations, wkpt, slist)
         DEALLOCATE (hist, occval, ehist)
      END IF
   END SUBROUTINE cp_sirius_print_results
 
END MODULE sirius_interface
 
#else
 
!***************************************************************************************************
!> \brief Empty implementation in case SIRIUS is not compiled in.
!***************************************************************************************************
MODULE sirius_interface
   USE pwdft_environment_types, ONLY: pwdft_environment_type
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   PUBLIC :: cp_sirius_init, cp_sirius_finalize
   PUBLIC :: cp_sirius_create_env, cp_sirius_energy_force, cp_sirius_update_context
 
CONTAINS
 
! **************************************************************************************************
!> \brief Empty implementation in case SIRIUS is not compiled in.
! **************************************************************************************************
   SUBROUTINE cp_sirius_init()
   END SUBROUTINE cp_sirius_init
 
! **************************************************************************************************
!> \brief Empty implementation in case SIRIUS is not compiled in.
! **************************************************************************************************
   SUBROUTINE cp_sirius_finalize()
   END SUBROUTINE cp_sirius_finalize
 
! **************************************************************************************************
!> \brief Empty implementation in case SIRIUS is not compiled in.
!> \param pwdft_env ...
! **************************************************************************************************
   SUBROUTINE cp_sirius_create_env(pwdft_env)
      TYPE(pwdft_environment_type), POINTER              :: pwdft_env
 
      mark_used(pwdft_env)
      cpabort("Sirius library is missing")
   END SUBROUTINE cp_sirius_create_env
 
! **************************************************************************************************
!> \brief Empty implementation in case SIRIUS is not compiled in.
!> \param pwdft_env ...
!> \param calculate_forces ...
!> \param calculate_stress ...
! **************************************************************************************************
   SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress)
      TYPE(pwdft_environment_type), POINTER              :: pwdft_env
      LOGICAL                                            :: calculate_forces, calculate_stress
 
      mark_used(pwdft_env)
      mark_used(calculate_forces)
      mark_used(calculate_stress)
      cpabort("Sirius library is missing")
   END SUBROUTINE cp_sirius_energy_force
 
! **************************************************************************************************
!> \brief Empty implementation in case SIRIUS is not compiled in.
!> \param pwdft_env ...
! **************************************************************************************************
   SUBROUTINE cp_sirius_update_context(pwdft_env)
      TYPE(pwdft_environment_type), POINTER              :: pwdft_env
 
      mark_used(pwdft_env)
      cpabort("Sirius library is missing")
   END SUBROUTINE cp_sirius_update_context
 
END MODULE sirius_interface
 
#endif