ec_environment.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Energy correction environment setup and handling
!> \par History
!>       2019.09 created
!> \author JGH
! **************************************************************************************************
MODULE ec_environment
   USE atomic_kind_types,               ONLY: atomic_kind_type
   USE basis_set_container_types,       ONLY: add_basis_set_to_container,&
                                              remove_basis_from_container
   USE basis_set_types,                 ONLY: allocate_gto_basis_set,&
                                              copy_gto_basis_set,&
                                              create_primitive_basis_set,&
                                              gto_basis_set_type
   USE bibliography,                    ONLY: niklasson2003,&
                                              niklasson2014,&
                                              cite_reference
   USE cell_types,                      ONLY: cell_type
   USE cp_blacs_env,                    ONLY: cp_blacs_env_type
   USE cp_control_types,                ONLY: dft_control_type
   USE cp_fm_struct,                    ONLY: cp_fm_struct_create,&
                                              cp_fm_struct_release,&
                                              cp_fm_struct_type
   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_get_default_unit_nr,&
                                              cp_logger_type
   USE dm_ls_scf_types,                 ONLY: ls_scf_env_type
   USE ec_env_types,                    ONLY: energy_correction_type
   USE input_constants,                 ONLY: &
        ec_diagonalization, ec_functional_dc, ec_functional_ext, ec_functional_harris, &
        ec_matrix_sign, ec_matrix_tc2, ec_matrix_trs4, ec_ot_atomic, ec_ot_diag, ec_ot_gs, &
        kg_cholesky, ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, &
        ls_s_inversion_none, ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, &
        ls_s_preconditioner_molecular, ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, &
        smear_fermi_dirac, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
   USE input_cp2k_check,                ONLY: xc_functionals_expand
   USE input_section_types,             ONLY: section_get_ival,&
                                              section_vals_get,&
                                              section_vals_get_subs_vals,&
                                              section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: dp
   USE kpoint_methods,                  ONLY: kpoint_env_initialize,&
                                              kpoint_initialize,&
                                              kpoint_initialize_mo_set,&
                                              kpoint_initialize_mos
   USE kpoint_types,                    ONLY: kpoint_create,&
                                              read_kpoint_section,&
                                              write_kpoint_info
   USE message_passing,                 ONLY: mp_para_env_type
   USE molecule_types,                  ONLY: molecule_of_atom,&
                                              molecule_type
   USE orbital_pointers,                ONLY: init_orbital_pointers
   USE particle_types,                  ONLY: particle_type
   USE qs_basis_rotation_methods,       ONLY: qs_basis_rotation
   USE qs_dispersion_nonloc,            ONLY: qs_dispersion_nonloc_init
   USE qs_dispersion_pairpot,           ONLY: qs_dispersion_pairpot_init
   USE qs_dispersion_types,             ONLY: qs_dispersion_type
   USE qs_dispersion_utils,             ONLY: qs_dispersion_env_set
   USE qs_environment_types,            ONLY: get_qs_env,&
                                              qs_environment_type
   USE qs_interactions,                 ONLY: init_interaction_radii_orb_basis
   USE qs_kind_types,                   ONLY: get_qs_kind,&
                                              get_qs_kind_set,&
                                              qs_kind_type
   USE qs_mo_types,                     ONLY: allocate_mo_set,&
                                              deallocate_mo_set,&
                                              init_mo_set,&
                                              mo_set_type
   USE qs_rho_types,                    ONLY: qs_rho_type
   USE soft_basis_set,                  ONLY: create_soft_basis
   USE string_utilities,                ONLY: uppercase
   USE xc,                              ONLY: xc_uses_kinetic_energy_density,&
                                              xc_uses_norm_drho
   USE xc_input_constants,              ONLY: xc_deriv_collocate
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_environment'
 
   PUBLIC :: ec_env_create
   PUBLIC :: ec_write_input
 
CONTAINS
 
! **************************************************************************************************
!> \brief Allocates and intitializes ec_env
!> \param qs_env The QS environment
!> \param ec_env The energy correction environment (the object to create)
!> \param dft_section The DFT section
!> \param ec_section The energy correction input section
!> \par History
!>       2019.09 created
!> \author JGH
! **************************************************************************************************
   SUBROUTINE ec_env_create(qs_env, ec_env, dft_section, ec_section)
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(energy_correction_type), POINTER              :: ec_env
      TYPE(section_vals_type), POINTER                   :: dft_section
      TYPE(section_vals_type), OPTIONAL, POINTER         :: ec_section
 
      cpassert(.NOT. ASSOCIATED(ec_env))
      ALLOCATE (ec_env)
      CALL init_ec_env(qs_env, ec_env, dft_section, ec_section)
 
   END SUBROUTINE ec_env_create
 
! **************************************************************************************************
!> \brief Initializes energy correction environment
!> \param qs_env The QS environment
!> \param ec_env The energy correction environment
!> \param dft_section The DFT section
!> \param ec_section The energy correction input section
!> \par History
!>       2019.09 created
!> \author JGH
! **************************************************************************************************
   SUBROUTINE init_ec_env(qs_env, ec_env, dft_section, ec_section)
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(energy_correction_type), POINTER              :: ec_env
      TYPE(section_vals_type), POINTER                   :: dft_section
      TYPE(section_vals_type), OPTIONAL, POINTER         :: ec_section
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'init_ec_env'
 
      INTEGER                                            :: handle, ikind, ispin, maxlgto, nel(2), &
                                                            nkind, nsgf, nspins, unit_nr
      LOGICAL                                            :: explicit, gpw, gs_kpoints, paw_atom
      REAL(kind=dp)                                      :: eps_pgf_orb, etemp, &
                                                            flexible_electron_count, focc, n_el_f, &
                                                            rc
      TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      TYPE(cell_type), POINTER                           :: cell
      TYPE(cp_blacs_env_type), POINTER                   :: blacs_env
      TYPE(cp_fm_struct_type), POINTER                   :: fm_struct
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(gto_basis_set_type), POINTER                  :: basis_set, harris_basis, &
                                                            harris_soft_basis
      TYPE(mo_set_type), DIMENSION(:), POINTER           :: mo_set
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(qs_dispersion_type), POINTER                  :: dispersion_env
      TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      TYPE(qs_kind_type), POINTER                        :: qs_kind
      TYPE(qs_rho_type), POINTER                         :: rho
      TYPE(section_vals_type), POINTER                   :: ec_hfx_section, kp_section, nl_section, &
                                                            pp_section, section1, section2, &
                                                            xc_fun_section, xc_section
 
      CALL timeset(routinen, handle)
 
      NULLIFY (atomic_kind_set, dispersion_env, ec_env%ls_env, para_env)
      NULLIFY (ec_env%sab_orb, ec_env%sac_ae, ec_env%sac_ppl, ec_env%sap_ppnl)
      NULLIFY (ec_env%matrix_ks, ec_env%matrix_h, ec_env%matrix_s)
      NULLIFY (ec_env%matrix_t, ec_env%matrix_p, ec_env%matrix_w)
      NULLIFY (ec_env%task_list)
      NULLIFY (ec_env%mao_coef)
      NULLIFY (ec_env%force)
      NULLIFY (ec_env%dispersion_env)
      NULLIFY (ec_env%xc_section)
      NULLIFY (ec_env%matrix_z)
      NULLIFY (ec_env%matrix_hz)
      NULLIFY (ec_env%matrix_wz)
      NULLIFY (ec_env%z_admm)
      NULLIFY (ec_env%p_env)
      NULLIFY (ec_env%vxc_rspace)
      NULLIFY (ec_env%vtau_rspace)
      NULLIFY (ec_env%vadmm_rspace)
      NULLIFY (ec_env%vadmm_tau_rspace)
      NULLIFY (ec_env%rhoout_r, ec_env%rhoz_r)
      NULLIFY (ec_env%x_data)
      ec_env%should_update = .true.
      ec_env%mao = .false.
      ec_env%do_ec_admm = .false.
      ec_env%do_kpoints = .false.
      ec_env%do_ec_hfx = .false.
      ec_env%reuse_hfx = .false.
 
      IF (qs_env%energy_correction) THEN
 
         cpassert(PRESENT(ec_section))
 
         ! get a useful output_unit
         logger => cp_get_default_logger()
         IF (logger%para_env%is_source()) THEN
            unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
         ELSE
            unit_nr = -1
         END IF
 
         CALL section_vals_val_get(ec_section, "ALGORITHM", &
                                   i_val=ec_env%ks_solver)
         CALL section_vals_val_get(ec_section, "ENERGY_FUNCTIONAL", &
                                   i_val=ec_env%energy_functional)
         CALL section_vals_val_get(ec_section, "FACTORIZATION", &
                                   i_val=ec_env%factorization)
         CALL section_vals_val_get(ec_section, "OT_INITIAL_GUESS", &
                                   i_val=ec_env%ec_initial_guess)
         CALL section_vals_val_get(ec_section, "EPS_DEFAULT", &
                                   r_val=ec_env%eps_default)
         CALL section_vals_val_get(ec_section, "HARRIS_BASIS", &
                                   c_val=ec_env%basis)
         CALL section_vals_val_get(ec_section, "ELECTRONIC_TEMPERATURE", &
                                   r_val=etemp)
         CALL section_vals_val_get(ec_section, "MAO", &
                                   l_val=ec_env%mao)
         CALL section_vals_val_get(ec_section, "MAO_MAX_ITER", &
                                   i_val=ec_env%mao_max_iter)
         CALL section_vals_val_get(ec_section, "MAO_EPS_GRAD", &
                                   r_val=ec_env%mao_eps_grad)
         CALL section_vals_val_get(ec_section, "MAO_EPS1", &
                                   r_val=ec_env%mao_eps1)
         CALL section_vals_val_get(ec_section, "MAO_IOLEVEL", &
                                   i_val=ec_env%mao_iolevel)
         ! Skip EC calculation if ground-state calculation did not converge
         CALL section_vals_val_get(ec_section, "SKIP_EC", &
                                   l_val=ec_env%skip_ec)
         ! Debug output
         CALL section_vals_val_get(ec_section, "DEBUG_FORCES", &
                                   l_val=ec_env%debug_forces)
         CALL section_vals_val_get(ec_section, "DEBUG_STRESS", &
                                   l_val=ec_env%debug_stress)
         CALL section_vals_val_get(ec_section, "DEBUG_EXTERNAL_METHOD", &
                                   l_val=ec_env%debug_external)
         ! WFN output
         section1 => section_vals_get_subs_vals(ec_section, "PRINT%HARRIS_OUTPUT_WFN")
         CALL section_vals_get(section1, explicit=ec_env%write_harris_wfn)
         ! ADMM
         CALL section_vals_val_get(ec_section, "ADMM", l_val=ec_env%do_ec_admm)
         ! EXTERNAL
         CALL section_vals_val_get(ec_section, "EXTERNAL_RESPONSE_FILENAME", &
                                   c_val=ec_env%exresp_fn)
         CALL section_vals_val_get(ec_section, "EXTERNAL_RESPONSE_ERROR_FILENAME", &
                                   c_val=ec_env%exresperr_fn)
         CALL section_vals_val_get(ec_section, "EXTERNAL_RESULT_FILENAME", &
                                   c_val=ec_env%exresult_fn)
         CALL section_vals_val_get(ec_section, "ERROR_ESTIMATION", &
                                   l_val=ec_env%do_error)
         CALL section_vals_val_get(ec_section, "ERROR_ESTIMATION_METHOD", &
                                   c_val=ec_env%error_method)
         CALL uppercase(ec_env%error_method)
         CALL section_vals_val_get(ec_section, "ERROR_CUTOFF", &
                                   r_val=ec_env%error_cutoff)
         CALL section_vals_val_get(ec_section, "ERROR_SUBSPACE_SIZE", &
                                   i_val=ec_env%error_subspace)
 
         ec_env%do_skip = .false.
 
         ! smearing
         IF (etemp > 0.0_dp) THEN
            ec_env%smear%do_smear = .true.
            ec_env%smear%method = smear_fermi_dirac
            ec_env%smear%electronic_temperature = etemp
            ec_env%smear%eps_fermi_dirac = 1.0e-5_dp
            ec_env%smear%fixed_mag_mom = -100.0_dp
         ELSE
            ec_env%smear%do_smear = .false.
            ec_env%smear%electronic_temperature = 0.0_dp
         END IF
 
         ! kpoints
         ! Options:    gs       ec
         !            gamma    gamma
         !            gamma     KPec
         !             KPgs     KPgs
         !             KPgs     KPec
         CALL get_qs_env(qs_env, do_kpoints=gs_kpoints)
         kp_section => section_vals_get_subs_vals(ec_section, "KPOINTS")
         CALL section_vals_get(kp_section, explicit=explicit)
         ec_env%do_kpoints = gs_kpoints .OR. explicit
         IF (ec_env%do_kpoints) THEN
            IF (.NOT. explicit) THEN
               kp_section => section_vals_get_subs_vals(dft_section, "KPOINTS")
            END IF
            CALL get_qs_env(qs_env, particle_set=particle_set, cell=cell)
            CALL kpoint_create(ec_env%kpoints)
            CALL read_kpoint_section(ec_env%kpoints, kp_section, cell%hmat, cell)
            CALL kpoint_initialize(ec_env%kpoints, particle_set, cell)
            CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env)
            CALL kpoint_env_initialize(ec_env%kpoints, para_env, blacs_env)
         ELSE
            NULLIFY (ec_env%kpoints)
         END IF
 
         ! set basis
         CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, nkind=nkind)
         CALL uppercase(ec_env%basis)
         SELECT CASE (ec_env%basis)
         CASE ("ORBITAL")
            DO ikind = 1, nkind
               qs_kind => qs_kind_set(ikind)
               CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB")
               IF (ASSOCIATED(basis_set)) THEN
                  NULLIFY (harris_basis)
                  CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS")
                  IF (ASSOCIATED(harris_basis)) THEN
                     CALL remove_basis_from_container(qs_kind%basis_sets, basis_type="HARRIS")
                  END IF
                  NULLIFY (harris_basis)
                  CALL copy_gto_basis_set(basis_set, harris_basis)
                  CALL add_basis_set_to_container(qs_kind%basis_sets, harris_basis, "HARRIS")
               END IF
            END DO
         CASE ("PRIMITIVE")
            DO ikind = 1, nkind
               qs_kind => qs_kind_set(ikind)
               CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB")
               IF (ASSOCIATED(basis_set)) THEN
                  NULLIFY (harris_basis)
                  CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS")
                  IF (ASSOCIATED(harris_basis)) THEN
                     CALL remove_basis_from_container(qs_kind%basis_sets, basis_type="HARRIS")
                  END IF
                  NULLIFY (harris_basis)
                  CALL create_primitive_basis_set(basis_set, harris_basis)
                  CALL get_qs_env(qs_env, dft_control=dft_control)
                  eps_pgf_orb = dft_control%qs_control%eps_pgf_orb
                  CALL init_interaction_radii_orb_basis(harris_basis, eps_pgf_orb)
                  harris_basis%kind_radius = basis_set%kind_radius
                  CALL add_basis_set_to_container(qs_kind%basis_sets, harris_basis, "HARRIS")
               END IF
            END DO
         CASE ("HARRIS")
            DO ikind = 1, nkind
               qs_kind => qs_kind_set(ikind)
               NULLIFY (harris_basis)
               CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS")
               IF (.NOT. ASSOCIATED(harris_basis)) THEN
                  cpwarn("Harris Basis not defined for all types of atoms.")
               END IF
            END DO
         CASE DEFAULT
            cpabort("Unknown basis set for energy correction (Harris functional)")
         END SELECT
         !
         CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, basis_type="HARRIS")
         CALL init_orbital_pointers(maxlgto + 1)
         ! GAPW: Generate soft version of Harris basis
         CALL get_qs_env(qs_env, dft_control=dft_control)
         IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
            eps_pgf_orb = dft_control%qs_control%eps_pgf_orb
            DO ikind = 1, nkind
               qs_kind => qs_kind_set(ikind)
               NULLIFY (harris_basis)
               CALL get_qs_kind(qs_kind, basis_set=harris_basis, basis_type="HARRIS")
               CALL get_qs_kind(qs_kind, hard_radius=rc, gpw_type_forced=gpw)
               NULLIFY (harris_soft_basis)
               CALL allocate_gto_basis_set(harris_soft_basis)
               CALL create_soft_basis(harris_basis, harris_soft_basis, &
                                      dft_control%qs_control%gapw_control%eps_fit, &
                                      rc, paw_atom, &
                                      dft_control%qs_control%gapw_control%force_paw, gpw)
               CALL init_interaction_radii_orb_basis(harris_soft_basis, eps_pgf_orb)
               CALL add_basis_set_to_container(qs_kind%basis_sets, harris_soft_basis, "HARRIS_SOFT")
            END DO
         END IF
         !
         CALL uppercase(ec_env%basis)
 
         ! Basis may only differ from ground-state if explicitly added
         ec_env%basis_inconsistent = .false.
         IF (ec_env%basis == "HARRIS") THEN
            DO ikind = 1, nkind
               qs_kind => qs_kind_set(ikind)
               ! Basis sets of ground-state
               CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB")
               ! Basis sets of energy correction
               CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS")
 
               IF (basis_set%name /= harris_basis%name) THEN
                  ec_env%basis_inconsistent = .true.
               END IF
            END DO
         END IF
 
         !Density-corrected DFT must be performed with the same basis as ground-state
         IF (ec_env%energy_functional == ec_functional_dc .AND. ec_env%basis_inconsistent) THEN
            CALL cp_abort(__location__, &
                          "DC-DFT: Correction and ground state need to use the same basis. "// &
                          "Checked by comparing basis set names only.")
         END IF
         IF (ec_env%energy_functional == ec_functional_ext .AND. ec_env%basis_inconsistent) THEN
            CALL cp_abort(__location__, &
                          "Exteranl Energy: Correction and ground state need to use the same basis. "// &
                          "Checked by comparing basis set names only.")
         END IF
         !
         ! set functional
         SELECT CASE (ec_env%energy_functional)
         CASE (ec_functional_harris)
            ec_env%ec_name = "Harris"
         CASE (ec_functional_dc)
            ec_env%ec_name = "DC-DFT"
         CASE (ec_functional_ext)
            ec_env%ec_name = "External Energy"
         CASE DEFAULT
            cpabort("unknown energy correction")
         END SELECT
         ! select the XC section
         NULLIFY (xc_section)
         xc_section => section_vals_get_subs_vals(dft_section, "XC")
         section1 => section_vals_get_subs_vals(ec_section, "XC")
         section2 => section_vals_get_subs_vals(ec_section, "XC%XC_FUNCTIONAL")
         CALL section_vals_get(section2, explicit=explicit)
         IF (explicit) THEN
            CALL xc_functionals_expand(section2, section1)
            ec_env%xc_section => section1
         ELSE
            ec_env%xc_section => xc_section
         END IF
         ! Check whether energy correction requires the kinetic energy density and rebuild rho if necessary
         CALL get_qs_env(qs_env, dft_control=dft_control, rho=rho)
         xc_fun_section => section_vals_get_subs_vals(ec_env%xc_section, "XC_FUNCTIONAL")
         dft_control%use_kinetic_energy_density = dft_control%use_kinetic_energy_density .OR. &
                                                  xc_uses_kinetic_energy_density(xc_fun_section, dft_control%lsd)
         ! Same for density gradient
         dft_control%drho_by_collocation = dft_control%drho_by_collocation .OR. &
                                           (xc_uses_norm_drho(xc_fun_section, dft_control%lsd) .AND. &
                                            (section_get_ival(xc_section, "XC_GRID%XC_DERIV") == xc_deriv_collocate))
         ! dispersion
         ALLOCATE (dispersion_env)
         NULLIFY (xc_section)
         xc_section => ec_env%xc_section
         CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, para_env=para_env)
         CALL qs_dispersion_env_set(dispersion_env, xc_section)
         IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
            NULLIFY (pp_section)
            pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
            CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
         ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
            NULLIFY (nl_section)
            nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
            CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
         END IF
         ec_env%dispersion_env => dispersion_env
 
         ! Check if hybrid functional are used
         ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
         CALL section_vals_get(ec_hfx_section, explicit=ec_env%do_ec_hfx)
 
         ! Initialize Harris LS solver environment
         ec_env%use_ls_solver = .false.
         ec_env%use_ls_solver = (ec_env%ks_solver == ec_matrix_sign) &
                                .OR. (ec_env%ks_solver == ec_matrix_trs4) &
                                .OR. (ec_env%ks_solver == ec_matrix_tc2)
 
         IF (ec_env%use_ls_solver) THEN
            CALL ec_ls_create(qs_env, ec_env)
         END IF
 
         ! check that Harris functional with electronic temperature uses diagonalization
         IF (ec_env%energy_functional == ec_functional_harris) THEN
            IF (ec_env%smear%do_smear .AND. ec_env%ks_solver /= ec_diagonalization) THEN
               cpabort("Harris functional with Fermi-Dirac smearing needs diagonalization solver.")
            END IF
            IF (ec_env%do_kpoints .AND. ec_env%ks_solver /= ec_diagonalization) THEN
               cpabort("Harris functional with K-points needs diagonalization solver.")
            END IF
         END IF
 
         ! initialize Kpoint MOs
         IF (ec_env%do_kpoints) THEN
            CALL get_qs_env(qs_env, dft_control=dft_control)
            nspins = dft_control%nspins
            CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf, basis_type="HARRIS")
            focc = 2.0_dp + real(1 - nspins, dp)
            flexible_electron_count = dft_control%relax_multiplicity
            CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env)
            CALL cp_fm_struct_create(fm_struct, para_env=para_env, context=blacs_env, &
                                     nrow_global=nsgf, ncol_global=nsgf)
            CALL get_qs_env(qs_env, nelectron_spin=nel)
            ALLOCATE (mo_set(nspins))
            DO ispin = 1, nspins
               n_el_f = nel(ispin)
               CALL allocate_mo_set(mo_set(ispin), nsgf, nsgf, nel(ispin), n_el_f, &
                                    focc, flexible_electron_count)
               CALL init_mo_set(mo_set(ispin), fm_struct=fm_struct, name="MO")
            END DO
            CALL kpoint_initialize_mos(ec_env%kpoints, mo_set)
            CALL kpoint_initialize_mo_set(ec_env%kpoints)
            CALL qs_basis_rotation(qs_env, ec_env%kpoints, basis_type="HARRIS")
            DO ispin = 1, nspins
               CALL deallocate_mo_set(mo_set(ispin))
            END DO
            DEALLOCATE (mo_set)
            CALL cp_fm_struct_release(fm_struct)
         END IF
 
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE init_ec_env
 
! **************************************************************************************************
!> \brief Initializes linear scaling environment for LS based solver of
!>        Harris energy functional and parses input section
!> \param qs_env ...
!> \param ec_env ...
!> \par History
!>       2020.10 created [Fabian Belleflamme]
!> \author Fabian Belleflamme
! **************************************************************************************************
   SUBROUTINE ec_ls_create(qs_env, ec_env)
      TYPE(qs_environment_type), POINTER                 :: qs_env
      TYPE(energy_correction_type), POINTER              :: ec_env
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'ec_ls_create'
 
      INTEGER                                            :: handle
      REAL(kind=dp)                                      :: mu
      TYPE(dft_control_type), POINTER                    :: dft_control
      TYPE(ls_scf_env_type), POINTER                     :: ls_env
      TYPE(molecule_type), DIMENSION(:), POINTER         :: molecule_set
      TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      TYPE(section_vals_type), POINTER                   :: ec_section, input
 
      CALL timeset(routinen, handle)
 
      ALLOCATE (ec_env%ls_env)
      ls_env => ec_env%ls_env
 
      NULLIFY (dft_control, input, ls_env%para_env)
 
      CALL get_qs_env(qs_env, &
                      dft_control=dft_control, &
                      input=input, &
                      molecule_set=molecule_set, &
                      particle_set=particle_set, &
                      para_env=ls_env%para_env, &
                      nelectron_spin=ls_env%nelectron_spin)
 
      ! copy some basic stuff
      ls_env%nspins = dft_control%nspins
      ls_env%natoms = SIZE(particle_set, 1)
      CALL ls_env%para_env%retain()
 
      ! initialize block to group to defined molecules
      ALLOCATE (ls_env%ls_mstruct%atom_to_molecule(ls_env%natoms))
      CALL molecule_of_atom(molecule_set, atom_to_mol=ls_env%ls_mstruct%atom_to_molecule)
 
      ls_env%do_transport = .false.
      ls_env%do_pao = .false.
      ls_env%ls_mstruct%do_pao = ls_env%do_pao
      ls_env%do_pexsi = .false.
      ls_env%has_unit_metric = .false.
 
      ec_section => section_vals_get_subs_vals(input, "DFT%ENERGY_CORRECTION")
      CALL section_vals_val_get(ec_section, "EPS_FILTER", r_val=ls_env%eps_filter)
      CALL section_vals_val_get(ec_section, "MU", r_val=mu)
      CALL section_vals_val_get(ec_section, "FIXED_MU", l_val=ls_env%fixed_mu)
      ls_env%mu_spin = mu
      CALL section_vals_val_get(ec_section, "S_PRECONDITIONER", i_val=ls_env%s_preconditioner_type)
      CALL section_vals_val_get(ec_section, "MATRIX_CLUSTER_TYPE", i_val=ls_env%ls_mstruct%cluster_type)
      CALL section_vals_val_get(ec_section, "S_INVERSION", i_val=ls_env%s_inversion_type)
      CALL section_vals_val_get(ec_section, "CHECK_S_INV", l_val=ls_env%check_s_inv)
      CALL section_vals_val_get(ec_section, "REPORT_ALL_SPARSITIES", l_val=ls_env%report_all_sparsities)
      CALL section_vals_val_get(ec_section, "SIGN_METHOD", i_val=ls_env%sign_method)
      CALL section_vals_val_get(ec_section, "SIGN_ORDER", i_val=ls_env%sign_order)
      CALL section_vals_val_get(ec_section, "DYNAMIC_THRESHOLD", l_val=ls_env%dynamic_threshold)
      CALL section_vals_val_get(ec_section, "NON_MONOTONIC", l_val=ls_env%non_monotonic)
      CALL section_vals_val_get(ec_section, "S_SQRT_METHOD", i_val=ls_env%s_sqrt_method)
      CALL section_vals_val_get(ec_section, "S_SQRT_ORDER", i_val=ls_env%s_sqrt_order)
      CALL section_vals_val_get(ec_section, "EPS_LANCZOS", r_val=ls_env%eps_lanczos)
      CALL section_vals_val_get(ec_section, "MAX_ITER_LANCZOS", i_val=ls_env%max_iter_lanczos)
 
      SELECT CASE (ec_env%ks_solver)
      CASE (ec_matrix_sign)
         ! S inverse required for Sign matrix algorithm,
         ! calculated either by Hotelling or multiplying S matrix sqrt inv
         SELECT CASE (ls_env%s_inversion_type)
         CASE (ls_s_inversion_sign_sqrt)
            ls_env%needs_s_inv = .true.
            ls_env%use_s_sqrt = .true.
         CASE (ls_s_inversion_hotelling)
            ls_env%needs_s_inv = .true.
            ls_env%use_s_sqrt = .false.
         CASE (ls_s_inversion_none)
            ls_env%needs_s_inv = .false.
            ls_env%use_s_sqrt = .false.
         CASE DEFAULT
            cpabort("Unknown ls_env%s_inversion_type")
         END SELECT
      CASE (ec_matrix_trs4, ec_matrix_tc2)
         ls_env%needs_s_inv = .false.
         ls_env%use_s_sqrt = .true.
      CASE DEFAULT
         cpabort("Unknown ec_env%ks_solver")
      END SELECT
 
      SELECT CASE (ls_env%s_preconditioner_type)
      CASE (ls_s_preconditioner_none)
         ls_env%has_s_preconditioner = .false.
      CASE DEFAULT
         ls_env%has_s_preconditioner = .true.
      END SELECT
 
      ! buffer for the history of matrices, not needed here
      ls_env%extrapolation_order = 0
      ls_env%scf_history%nstore = 0
      ls_env%scf_history%istore = 0
      ALLOCATE (ls_env%scf_history%matrix(ls_env%nspins, ls_env%scf_history%nstore))
 
      NULLIFY (ls_env%mixing_store)
 
      CALL timestop(handle)
 
   END SUBROUTINE ec_ls_create
 
! **************************************************************************************************
!> \brief Print out the energy correction input section
!>
!> \param ec_env ...
!> \par History
!>       2020.10 created [Fabian Belleflamme]
!> \author Fabian Belleflamme
! **************************************************************************************************
   SUBROUTINE ec_write_input(ec_env)
      TYPE(energy_correction_type), POINTER              :: ec_env
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'ec_write_input'
 
      INTEGER                                            :: handle, unit_nr
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(ls_scf_env_type), POINTER                     :: ls_env
 
      CALL timeset(routinen, handle)
 
      logger => cp_get_default_logger()
      IF (logger%para_env%is_source()) THEN
         unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
      ELSE
         unit_nr = -1
      END IF
 
      IF (unit_nr > 0) THEN
 
         WRITE (unit_nr, '(T2,A)') &
            "!"//repeat("-", 29)//" Energy Correction "//repeat("-", 29)//"!"
 
         ! Type of energy correction
         SELECT CASE (ec_env%energy_functional)
         CASE (ec_functional_harris)
            WRITE (unit_nr, '(T2,A,T61,A20)') "Energy Correction: ", "HARRIS FUNCTIONAL"
         CASE (ec_functional_dc)
            WRITE (unit_nr, '(T2,A,T61,A20)') "Energy Correction: ", "DC-DFT"
         CASE (ec_functional_ext)
            WRITE (unit_nr, '(T2,A,T61,A20)') "Energy Correction: ", "External"
         END SELECT
         WRITE (unit_nr, '()')
 
         ! Energy correction parameters
         WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_default:", ec_env%eps_default
 
         CALL uppercase(ec_env%basis)
         SELECT CASE (ec_env%basis)
         CASE ("ORBITAL")
            WRITE (unit_nr, '(T2,A,T61,A20)') "EC basis: ", "ORBITAL"
         CASE ("PRIMITIVE")
            WRITE (unit_nr, '(T2,A,T61,A20)') "EC basis: ", "PRIMITIVE"
         CASE ("HARRIS")
            WRITE (unit_nr, '(T2,A,T61,A20)') "EC Basis: ", "HARRIS"
         END SELECT
 
         ! Info how HFX in energy correction is treated
         IF (ec_env%do_ec_hfx) THEN
 
            WRITE (unit_nr, '(T2,A,T61,L20)') "DC-DFT with HFX", ec_env%do_ec_hfx
            WRITE (unit_nr, '(T2,A,T61,L20)') "Reuse HFX integrals", ec_env%reuse_hfx
            WRITE (unit_nr, '(T2,A,T61,L20)') "DC-DFT HFX with ADMM", ec_env%do_ec_admm
 
         END IF ! ec_env%do_ec_hfx
 
         IF (ec_env%do_kpoints) THEN
            CALL write_kpoint_info(ec_env%kpoints, iounit=unit_nr)
         END IF
 
         ! Parameters for Harris functional solver
         IF (ec_env%energy_functional == ec_functional_harris) THEN
 
            ! Algorithm
            SELECT CASE (ec_env%ks_solver)
            CASE (ec_diagonalization)
               WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "DIAGONALIZATION"
            CASE (ec_ot_diag)
               WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "OT DIAGONALIZATION"
            CASE (ec_matrix_sign)
               WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "MATRIX_SIGN"
            CASE (ec_matrix_trs4)
               WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "TRS4"
               CALL cite_reference(niklasson2003)
            CASE (ec_matrix_tc2)
               WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "TC2"
               CALL cite_reference(niklasson2014)
            END SELECT
            WRITE (unit_nr, '()')
 
            ! MAO
            IF (ec_env%mao) THEN
               WRITE (unit_nr, '(T2,A,T61,L20)') "MAO:", ec_env%mao
               WRITE (unit_nr, '(T2,A,T61,L20)') "MAO_IOLEVEL:", ec_env%mao_iolevel
               WRITE (unit_nr, '(T2,A,T61,I20)') "MAO_MAX_ITER:", ec_env%mao_max_iter
               WRITE (unit_nr, '(T2,A,T61,E20.3)') "MAO_EPS_GRAD:", ec_env%mao_eps_grad
               WRITE (unit_nr, '(T2,A,T61,E20.3)') "MAO_EPS1:", ec_env%mao_eps1
               WRITE (unit_nr, '()')
            END IF
 
            ! Parameters for linear response solver
            IF (.NOT. ec_env%use_ls_solver) THEN
 
               WRITE (unit_nr, '(T2,A)') "MO Solver"
               WRITE (unit_nr, '()')
 
               SELECT CASE (ec_env%ks_solver)
               CASE (ec_diagonalization)
 
                  SELECT CASE (ec_env%factorization)
                  CASE (kg_cholesky)
                     WRITE (unit_nr, '(T2,A,T61,A20)') "Factorization: ", "CHOLESKY"
                  END SELECT
 
               CASE (ec_ot_diag)
 
                  ! OT Diagonalization
                  ! Initial guess : 1) block diagonal initial guess
                  !                 2) GS-density matrix (might require trafo if basis diff)
 
                  SELECT CASE (ec_env%ec_initial_guess)
                  CASE (ec_ot_atomic)
                     WRITE (unit_nr, '(T2,A,T61,A20)') "OT Diag initial guess: ", "ATOMIC"
                  CASE (ec_ot_gs)
                     WRITE (unit_nr, '(T2,A,T61,A20)') "OT Diag initial guess: ", "GROUND STATE DM"
                  END SELECT
 
               CASE DEFAULT
                  cpabort("Unknown Diagonalization algorithm for Harris functional")
               END SELECT
 
            ELSE
 
               WRITE (unit_nr, '(T2,A)') "AO Solver"
               WRITE (unit_nr, '()')
 
               ls_env => ec_env%ls_env
               WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_filter:", ls_env%eps_filter
               WRITE (unit_nr, '(T2,A,T61,L20)') "fixed chemical potential (mu)", ls_env%fixed_mu
               WRITE (unit_nr, '(T2,A,T61,L20)') "Computing inv(S):", ls_env%needs_s_inv
               WRITE (unit_nr, '(T2,A,T61,L20)') "Computing sqrt(S):", ls_env%use_s_sqrt
               WRITE (unit_nr, '(T2,A,T61,L20)') "Computing S preconditioner ", ls_env%has_s_preconditioner
 
               IF (ls_env%use_s_sqrt) THEN
                  SELECT CASE (ls_env%s_sqrt_method)
                  CASE (ls_s_sqrt_ns)
                     WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "NEWTONSCHULZ"
                  CASE (ls_s_sqrt_proot)
                     WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "PROOT"
                  CASE DEFAULT
                     cpabort("Unknown sqrt method.")
                  END SELECT
                  WRITE (unit_nr, '(T2,A,T61,I20)') "S sqrt order:", ls_env%s_sqrt_order
               END IF
 
               SELECT CASE (ls_env%s_preconditioner_type)
               CASE (ls_s_preconditioner_none)
                  WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "NONE"
               CASE (ls_s_preconditioner_atomic)
                  WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "ATOMIC"
               CASE (ls_s_preconditioner_molecular)
                  WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "MOLECULAR"
               END SELECT
 
               SELECT CASE (ls_env%ls_mstruct%cluster_type)
               CASE (ls_cluster_atomic)
                  WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", adjustr("ATOMIC")
               CASE (ls_cluster_molecular)
                  WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", adjustr("MOLECULAR")
               CASE DEFAULT
                  cpabort("Unknown cluster type")
               END SELECT
 
            END IF
 
         END IF ! if ec_functional_harris
 
         WRITE (unit_nr, '(T2,A)') repeat("-", 79)
         WRITE (unit_nr, '()')
 
      END IF ! unit_nr
 
      CALL timestop(handle)
 
   END SUBROUTINE ec_write_input
 
END MODULE ec_environment