atom_pseudo.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                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
MODULE atom_pseudo
   USE atom_electronic_structure,       ONLY: calculate_atom
   USE atom_fit,                        ONLY: atom_fit_pseudo
   USE atom_operators,                  ONLY: atom_int_release,&
                                              atom_int_setup,&
                                              atom_ppint_release,&
                                              atom_ppint_setup,&
                                              atom_relint_release,&
                                              atom_relint_setup
   USE atom_output,                     ONLY: atom_print_basis,&
                                              atom_print_info,&
                                              atom_print_method,&
                                              atom_print_orbitals,&
                                              atom_print_potential
   USE atom_types,                      ONLY: &
        atom_basis_type, atom_integrals, atom_optimization_type, atom_orbitals, atom_p_type, &
        atom_potential_type, atom_state, create_atom_orbs, create_atom_type, init_atom_basis, &
        init_atom_potential, lmat, read_atom_opt_section, release_atom_basis, &
        release_atom_potential, release_atom_type, set_atom
   USE atom_utils,                      ONLY: atom_consistent_method,&
                                              atom_set_occupation,&
                                              get_maxl_occ,&
                                              get_maxn_occ
   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_type
   USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
                                              cp_print_key_unit_nr
   USE input_constants,                 ONLY: do_analytic,&
                                              poly_conf
   USE input_section_types,             ONLY: section_vals_get,&
                                              section_vals_get_subs_vals,&
                                              section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: default_string_length,&
                                              dp
   USE periodic_table,                  ONLY: nelem,&
                                              ptable
   USE physcon,                         ONLY: bohr
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
   PUBLIC  :: atom_pseudo_opt
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_pseudo'
 
! **************************************************************************************************
 
CONTAINS
 
! **************************************************************************************************
 
! **************************************************************************************************
!> \brief ...
!> \param atom_section ...
! **************************************************************************************************
   SUBROUTINE atom_pseudo_opt(atom_section)
      TYPE(section_vals_type), POINTER                   :: atom_section
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'atom_pseudo_opt'
 
      CHARACTER(LEN=2)                                   :: elem
      CHARACTER(LEN=default_string_length), &
         DIMENSION(:), POINTER                           :: tmpstringlist
      INTEGER                                            :: ads, do_eric, do_erie, handle, i, im, &
                                                            in, iw, k, l, maxl, mb, method, mo, &
                                                            n_meth, n_rep, nr_gh, reltyp, zcore, &
                                                            zval, zz
      INTEGER, DIMENSION(0:lmat)                         :: maxn
      INTEGER, DIMENSION(:), POINTER                     :: cn
      LOGICAL                                            :: do_gh, eri_c, eri_e, graph, pp_calc
      REAL(kind=dp)                                      :: ne, nm
      REAL(kind=dp), DIMENSION(0:lmat, 10)               :: pocc
      TYPE(atom_basis_type), POINTER                     :: ae_basis, pp_basis
      TYPE(atom_integrals), POINTER                      :: ae_int, pp_int
      TYPE(atom_optimization_type)                       :: optimization
      TYPE(atom_orbitals), POINTER                       :: orbitals
      TYPE(atom_p_type), DIMENSION(:, :), POINTER        :: atom_info, atom_refs
      TYPE(atom_potential_type), POINTER                 :: ae_pot, p_pot
      TYPE(atom_state), POINTER                          :: state, statepp
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(section_vals_type), POINTER                   :: basis_section, method_section, &
                                                            opt_section, potential_section, &
                                                            powell_section, xc_section
 
      CALL timeset(routinen, handle)
 
      ! What atom do we calculate
      CALL section_vals_val_get(atom_section, "ATOMIC_NUMBER", i_val=zval)
      CALL section_vals_val_get(atom_section, "ELEMENT", c_val=elem)
      zz = 0
      DO i = 1, nelem
         IF (ptable(i)%symbol == elem) THEN
            zz = i
            EXIT
         END IF
      END DO
      IF (zz /= 1) zval = zz
 
      ! read and set up information on the basis sets
      ALLOCATE (ae_basis, pp_basis)
      basis_section => section_vals_get_subs_vals(atom_section, "AE_BASIS")
      NULLIFY (ae_basis%grid)
      CALL init_atom_basis(ae_basis, basis_section, zval, "AA")
      NULLIFY (pp_basis%grid)
      basis_section => section_vals_get_subs_vals(atom_section, "PP_BASIS")
      CALL init_atom_basis(pp_basis, basis_section, zval, "AP")
 
      ! print general and basis set information
      logger => cp_get_default_logger()
      iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%PROGRAM_BANNER", extension=".log")
      IF (iw > 0) CALL atom_print_info(zval, "Atomic Energy Calculation", iw)
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%PROGRAM_BANNER")
      iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%BASIS_SET", extension=".log")
      IF (iw > 0) THEN
         CALL atom_print_basis(ae_basis, iw, " All Electron Basis")
         CALL atom_print_basis(pp_basis, iw, " Pseudopotential Basis")
      END IF
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%BASIS_SET")
 
      ! read and setup information on the pseudopotential
      NULLIFY (potential_section)
      potential_section => section_vals_get_subs_vals(atom_section, "POTENTIAL")
      ALLOCATE (ae_pot, p_pot)
      CALL init_atom_potential(p_pot, potential_section, zval)
      CALL init_atom_potential(ae_pot, potential_section, -1)
      IF (.NOT. p_pot%confinement .AND. .NOT. ae_pot%confinement) THEN
         !set default confinement potential
         p_pot%confinement = .true.
         p_pot%conf_type = poly_conf
         p_pot%scon = 2.0_dp
         p_pot%acon = 0.5_dp
         ! this seems to be the default in the old code
         p_pot%rcon = (2._dp*ptable(zval)%covalent_radius*bohr)**2
         ae_pot%confinement = .true.
         ae_pot%conf_type = poly_conf
         ae_pot%scon = 2.0_dp
         ae_pot%acon = 0.5_dp
         ! this seems to be the default in the old code
         ae_pot%rcon = (2._dp*ptable(zval)%covalent_radius*bohr)**2
      END IF
 
      ! if the ERI's are calculated analytically, we have to precalculate them
      eri_c = .false.
      CALL section_vals_val_get(atom_section, "COULOMB_INTEGRALS", i_val=do_eric)
      IF (do_eric == do_analytic) eri_c = .true.
      eri_e = .false.
      CALL section_vals_val_get(atom_section, "EXCHANGE_INTEGRALS", i_val=do_erie)
      IF (do_erie == do_analytic) eri_e = .true.
      CALL section_vals_val_get(atom_section, "USE_GAUSS_HERMITE", l_val=do_gh)
      CALL section_vals_val_get(atom_section, "GRID_POINTS_GH", i_val=nr_gh)
 
      ! information on the states to be calculated
      CALL section_vals_val_get(atom_section, "MAX_ANGULAR_MOMENTUM", i_val=maxl)
      maxn = 0
      CALL section_vals_val_get(atom_section, "CALCULATE_STATES", i_vals=cn)
      DO in = 1, min(SIZE(cn), 4)
         maxn(in - 1) = cn(in)
      END DO
      DO in = 0, lmat
         maxn(in) = min(maxn(in), ae_basis%nbas(in))
      END DO
 
      ! read optimization section
      opt_section => section_vals_get_subs_vals(atom_section, "OPTIMIZATION")
      CALL read_atom_opt_section(optimization, opt_section)
 
      ! Check for the total number of electron configurations to be calculated
      CALL section_vals_val_get(atom_section, "ELECTRON_CONFIGURATION", n_rep_val=n_rep)
      ! Check for the total number of method types to be calculated
      method_section => section_vals_get_subs_vals(atom_section, "METHOD")
      CALL section_vals_get(method_section, n_repetition=n_meth)
 
      ! integrals
      ALLOCATE (ae_int, pp_int)
 
      ALLOCATE (atom_info(n_rep, n_meth), atom_refs(n_rep, n_meth))
 
      iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%PROGRAM_BANNER", extension=".log")
      IF (iw > 0) THEN
         WRITE (iw, '(/," ",79("*"))')
         WRITE (iw, '(" ",26("*"),A,25("*"))') " Calculate Reference States "
         WRITE (iw, '(" ",79("*"))')
      END IF
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%PROGRAM_BANNER")
 
      DO in = 1, n_rep
         DO im = 1, n_meth
 
            NULLIFY (atom_info(in, im)%atom, atom_refs(in, im)%atom)
            CALL create_atom_type(atom_info(in, im)%atom)
            CALL create_atom_type(atom_refs(in, im)%atom)
 
            atom_info(in, im)%atom%optimization = optimization
            atom_refs(in, im)%atom%optimization = optimization
 
            atom_info(in, im)%atom%z = zval
            atom_refs(in, im)%atom%z = zval
            xc_section => section_vals_get_subs_vals(method_section, "XC", i_rep_section=im)
            atom_info(in, im)%atom%xc_section => xc_section
            atom_refs(in, im)%atom%xc_section => xc_section
 
            ALLOCATE (state, statepp)
 
            ! get the electronic configuration
            CALL section_vals_val_get(atom_section, "ELECTRON_CONFIGURATION", i_rep_val=in, &
                                      c_vals=tmpstringlist)
            ! all electron configurations have to be with full core
            pp_calc = index(tmpstringlist(1), "CORE") /= 0
            cpassert(.NOT. pp_calc)
 
            ! set occupations
            CALL atom_set_occupation(tmpstringlist, state%occ, state%occupation, state%multiplicity)
            state%maxl_occ = get_maxl_occ(state%occ)
            state%maxn_occ = get_maxn_occ(state%occ)
            ! set number of states to be calculated
            state%maxl_calc = max(maxl, state%maxl_occ)
            state%maxl_calc = min(lmat, state%maxl_calc)
            state%maxn_calc = 0
            DO k = 0, state%maxl_calc
               ads = 2
               IF (state%maxn_occ(k) == 0) ads = 1
               state%maxn_calc(k) = max(maxn(k), state%maxn_occ(k) + ads)
               state%maxn_calc(k) = min(state%maxn_calc(k), ae_basis%nbas(k))
            END DO
            state%core = 0._dp
            CALL set_atom(atom_refs(in, im)%atom, zcore=zval, pp_calc=.false.)
 
            IF (state%multiplicity /= -1) THEN
               ! set alpha and beta occupations
               state%occa = 0._dp
               state%occb = 0._dp
               DO l = 0, lmat
                  nm = real((2*l + 1), kind=dp)
                  DO k = 1, 10
                     ne = state%occupation(l, k)
                     IF (ne == 0._dp) THEN !empty shell
                        EXIT !assume there are no holes
                     ELSEIF (ne == 2._dp*nm) THEN !closed shell
                        state%occa(l, k) = nm
                        state%occb(l, k) = nm
                     ELSEIF (state%multiplicity == -2) THEN !High spin case
                        state%occa(l, k) = min(ne, nm)
                        state%occb(l, k) = max(0._dp, ne - nm)
                     ELSE
                        state%occa(l, k) = 0.5_dp*(ne + state%multiplicity - 1._dp)
                        state%occb(l, k) = ne - state%occa(l, k)
                     END IF
                  END DO
               END DO
            END IF
 
            ! set occupations for pseudopotential calculation
            CALL section_vals_val_get(atom_section, "CORE", c_vals=tmpstringlist)
            CALL atom_set_occupation(tmpstringlist, statepp%core, pocc)
            zcore = zval - nint(sum(statepp%core))
            CALL set_atom(atom_info(in, im)%atom, zcore=zcore, pp_calc=.true.)
 
            statepp%occ = state%occ - statepp%core
            statepp%occupation = 0._dp
            DO l = 0, lmat
               k = 0
               DO i = 1, 10
                  IF (statepp%occ(l, i) /= 0._dp) THEN
                     k = k + 1
                     statepp%occupation(l, k) = state%occ(l, i)
                     IF (state%multiplicity /= -1) THEN
                        statepp%occa(l, k) = state%occa(l, i) - statepp%core(l, i)/2
                        statepp%occb(l, k) = state%occb(l, i) - statepp%core(l, i)/2
                     END IF
                  END IF
               END DO
            END DO
 
            statepp%maxl_occ = get_maxl_occ(statepp%occ)
            statepp%maxn_occ = get_maxn_occ(statepp%occ)
            statepp%maxl_calc = state%maxl_calc
            statepp%maxn_calc = 0
            maxn = get_maxn_occ(statepp%core)
            DO k = 0, statepp%maxl_calc
               statepp%maxn_calc(k) = state%maxn_calc(k) - maxn(k)
               statepp%maxn_calc(k) = min(statepp%maxn_calc(k), pp_basis%nbas(k))
            END DO
            statepp%multiplicity = state%multiplicity
 
            CALL section_vals_val_get(method_section, "METHOD_TYPE", i_val=method, i_rep_section=im)
            CALL section_vals_val_get(method_section, "RELATIVISTIC", i_val=reltyp, i_rep_section=im)
            CALL set_atom(atom_info(in, im)%atom, method_type=method)
            CALL set_atom(atom_refs(in, im)%atom, method_type=method, relativistic=reltyp)
 
            ! calculate integrals: pseudopotential basis
            ! general integrals
            CALL atom_int_setup(pp_int, pp_basis, potential=p_pot, eri_coulomb=eri_c, eri_exchange=eri_e)
            !
            NULLIFY (pp_int%tzora, pp_int%hdkh)
            ! potential
            CALL atom_ppint_setup(pp_int, pp_basis, potential=p_pot)
            !
            CALL set_atom(atom_info(in, im)%atom, basis=pp_basis, integrals=pp_int, potential=p_pot)
            statepp%maxn_calc(:) = min(statepp%maxn_calc(:), pp_basis%nbas(:))
            cpassert(all(state%maxn_calc(:) >= state%maxn_occ))
 
            ! calculate integrals: all electron basis
            ! general integrals
            CALL atom_int_setup(ae_int, ae_basis, potential=ae_pot, &
                                eri_coulomb=eri_c, eri_exchange=eri_e)
            ! potential
            CALL atom_ppint_setup(ae_int, ae_basis, potential=ae_pot)
            ! relativistic correction terms
            CALL atom_relint_setup(ae_int, ae_basis, reltyp, zcore=real(zval, dp))
            !
            CALL set_atom(atom_refs(in, im)%atom, basis=ae_basis, integrals=ae_int, potential=ae_pot)
            state%maxn_calc(:) = min(state%maxn_calc(:), ae_basis%nbas(:))
            cpassert(all(state%maxn_calc(:) >= state%maxn_occ))
 
            CALL set_atom(atom_info(in, im)%atom, coulomb_integral_type=do_eric, &
                          exchange_integral_type=do_erie)
            CALL set_atom(atom_refs(in, im)%atom, coulomb_integral_type=do_eric, &
                          exchange_integral_type=do_erie)
            atom_info(in, im)%atom%hfx_pot%do_gh = do_gh
            atom_info(in, im)%atom%hfx_pot%nr_gh = nr_gh
            atom_refs(in, im)%atom%hfx_pot%do_gh = do_gh
            atom_refs(in, im)%atom%hfx_pot%nr_gh = nr_gh
 
            CALL set_atom(atom_info(in, im)%atom, state=statepp)
            NULLIFY (orbitals)
            mo = maxval(statepp%maxn_calc)
            mb = maxval(atom_info(in, im)%atom%basis%nbas)
            CALL create_atom_orbs(orbitals, mb, mo)
            CALL set_atom(atom_info(in, im)%atom, orbitals=orbitals)
 
            CALL set_atom(atom_refs(in, im)%atom, state=state)
            NULLIFY (orbitals)
            mo = maxval(state%maxn_calc)
            mb = maxval(atom_refs(in, im)%atom%basis%nbas)
            CALL create_atom_orbs(orbitals, mb, mo)
            CALL set_atom(atom_refs(in, im)%atom, orbitals=orbitals)
 
            IF (atom_consistent_method(atom_refs(in, im)%atom%method_type, atom_refs(in, im)%atom%state%multiplicity)) THEN
               !Print method info
               iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%METHOD_INFO", extension=".log")
               CALL atom_print_method(atom_refs(in, im)%atom, iw)
               CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%METHOD_INFO")
               !Calculate the electronic structure
               iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%SCF_INFO", extension=".log")
               CALL calculate_atom(atom_refs(in, im)%atom, iw)
               CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%SCF_INFO")
            END IF
         END DO
      END DO
 
      iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%FIT_PSEUDO", extension=".log")
      IF (iw > 0) THEN
         WRITE (iw, '(/," ",79("*"))')
         WRITE (iw, '(" ",21("*"),A,21("*"))') " Optimize Pseudopotential Parameters "
         WRITE (iw, '(" ",79("*"))')
      END IF
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%FIT_PSEUDO")
      iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%POTENTIAL", extension=".log")
      IF (iw > 0) THEN
         CALL atom_print_potential(p_pot, iw)
      END IF
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%POTENTIAL")
      iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%FIT_PSEUDO", extension=".log")
      IF (iw > 0) THEN
         powell_section => section_vals_get_subs_vals(atom_section, "POWELL")
         CALL atom_fit_pseudo(atom_info, atom_refs, p_pot, iw, powell_section)
      END IF
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%FIT_PSEUDO")
      iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%POTENTIAL", extension=".log")
      IF (iw > 0) THEN
         CALL atom_print_potential(p_pot, iw)
      END IF
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%POTENTIAL")
 
      ! Print out the orbitals if requested
      iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%ORBITALS", extension=".log")
      CALL section_vals_val_get(atom_section, "PRINT%ORBITALS%XMGRACE", l_val=graph)
      IF (iw > 0) THEN
         DO in = 1, n_rep
            DO im = 1, n_meth
               CALL atom_print_orbitals(atom_info(in, im)%atom, iw, xmgrace=graph)
            END DO
         END DO
      END IF
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%ORBITALS")
 
      ! clean up
      CALL atom_int_release(ae_int)
      CALL atom_ppint_release(ae_int)
      CALL atom_relint_release(ae_int)
 
      CALL atom_int_release(pp_int)
      CALL atom_ppint_release(pp_int)
      CALL atom_relint_release(pp_int)
 
      CALL release_atom_basis(ae_basis)
      CALL release_atom_basis(pp_basis)
 
      CALL release_atom_potential(p_pot)
      CALL release_atom_potential(ae_pot)
 
      DO in = 1, n_rep
         DO im = 1, n_meth
            CALL release_atom_type(atom_info(in, im)%atom)
            CALL release_atom_type(atom_refs(in, im)%atom)
         END DO
      END DO
      DEALLOCATE (atom_info, atom_refs)
 
      DEALLOCATE (ae_pot, p_pot, ae_basis, pp_basis, ae_int, pp_int)
 
      CALL timestop(handle)
 
   END SUBROUTINE atom_pseudo_opt
 
! **************************************************************************************************
 
END MODULE atom_pseudo