atom_basis.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
MODULE atom_basis
   USE atom_fit,                        ONLY: atom_fit_basis
   USE atom_output,                     ONLY: atom_print_basis,&
                                              atom_print_info,&
                                              atom_print_method,&
                                              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
   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
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
   PUBLIC  :: atom_basis_opt
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_basis'
 
CONTAINS
 
! **************************************************************************************************
!> \brief Optimize the atomic basis set.
!> \param atom_section  ATOM input section
!> \par History
!>    * 04.2009 created starting from the subroutine atom_energy() [Juerg Hutter]
! **************************************************************************************************
   SUBROUTINE atom_basis_opt(atom_section)
      TYPE(section_vals_type), POINTER                   :: atom_section
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'atom_basis_opt'
 
      CHARACTER(LEN=2)                                   :: elem
      CHARACTER(LEN=default_string_length), &
         DIMENSION(:), POINTER                           :: tmpstringlist
      INTEGER                                            :: do_eric, do_erie, handle, i, im, in, &
                                                            iunit, iw, k, 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, had_ae, had_pp, &
                                                            pp_calc
      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
      TYPE(atom_potential_type), POINTER                 :: ae_pot, p_pot
      TYPE(atom_state), POINTER                          :: state
      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 inofrmation 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, "AE")
      NULLIFY (pp_basis%grid)
      basis_section => section_vals_get_subs_vals(atom_section, "PP_BASIS")
      CALL init_atom_basis(pp_basis, basis_section, zval, "PP")
 
      ! 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 Basis Optimization", iw)
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%PROGRAM_BANNER")
 
      ! 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 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))
         maxn(in) = min(maxn(in), pp_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)
 
      had_ae = .false.
      had_pp = .false.
 
      ! 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))
 
      DO in = 1, n_rep
         DO im = 1, n_meth
 
            NULLIFY (atom_info(in, im)%atom)
            CALL create_atom_type(atom_info(in, im)%atom)
 
            atom_info(in, im)%atom%optimization = optimization
 
            atom_info(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
 
            ALLOCATE (state)
 
            ! get the electronic configuration
            CALL section_vals_val_get(atom_section, "ELECTRON_CONFIGURATION", i_rep_val=in, &
                                      c_vals=tmpstringlist)
 
            ! 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
               state%maxn_calc(k) = max(maxn(k), state%maxn_occ(k))
            END DO
 
            ! is there a pseudo potential
            pp_calc = any(index(tmpstringlist(1:), "CORE") /= 0)
            IF (pp_calc) THEN
               ! get and set the core occupations
               CALL section_vals_val_get(atom_section, "CORE", c_vals=tmpstringlist)
               CALL atom_set_occupation(tmpstringlist, state%core, pocc)
               zcore = zval - nint(sum(state%core))
               CALL set_atom(atom_info(in, im)%atom, zcore=zcore, pp_calc=.true.)
               had_pp = .true.
               CALL set_atom(atom_info(in, im)%atom, basis=pp_basis, potential=p_pot)
               state%maxn_calc(:) = min(state%maxn_calc(:), pp_basis%nbas(:))
               cpassert(all(state%maxn_calc(:) >= state%maxn_occ))
            ELSE
               state%core = 0._dp
               CALL set_atom(atom_info(in, im)%atom, zcore=zval, pp_calc=.false.)
               had_ae = .true.
               CALL set_atom(atom_info(in, im)%atom, basis=ae_basis, potential=ae_pot)
               state%maxn_calc(:) = min(state%maxn_calc(:), ae_basis%nbas(:))
               cpassert(all(state%maxn_calc(:) >= state%maxn_occ))
            END IF
 
            CALL section_vals_val_get(method_section, "METHOD_TYPE", i_val=method, i_rep_val=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, relativistic=reltyp)
            CALL set_atom(atom_info(in, im)%atom, state=state)
            CALL set_atom(atom_info(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
 
            IF (atom_consistent_method(method, state%multiplicity)) THEN
               iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%METHOD_INFO", extension=".log")
               CALL atom_print_method(atom_info(in, im)%atom, iw)
               CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%METHOD_INFO")
               iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%POTENTIAL", extension=".log")
               IF (pp_calc) THEN
                  IF (iw > 0) CALL atom_print_potential(p_pot, iw)
               ELSE
                  IF (iw > 0) CALL atom_print_potential(ae_pot, iw)
               END IF
               CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%POTENTIAL")
            ELSE
               cpabort("METHOD_TYPE and MULTIPLICITY are incompatible")
            END IF
 
            NULLIFY (orbitals)
            mo = maxval(state%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)
 
         END DO
      END DO
 
      ! Start the Optimization
      powell_section => section_vals_get_subs_vals(atom_section, "POWELL")
      iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%SCF_INFO", extension=".log")
      iunit = cp_print_key_unit_nr(logger, atom_section, "PRINT%FIT_BASIS", extension=".log")
      IF (had_ae) THEN
         pp_calc = .false.
         CALL atom_fit_basis(atom_info, ae_basis, pp_calc, iunit, powell_section)
      END IF
      IF (had_pp) THEN
         pp_calc = .true.
         CALL atom_fit_basis(atom_info, pp_basis, pp_calc, iunit, powell_section)
      END IF
      CALL cp_print_key_finished_output(iunit, logger, atom_section, "PRINT%FIT_BASIS")
      CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%SCF_INFO")
      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")
 
      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)
         END DO
      END DO
      DEALLOCATE (atom_info)
 
      DEALLOCATE (ae_pot, p_pot, ae_basis, pp_basis, ae_int, pp_int)
 
      CALL timestop(handle)
 
   END SUBROUTINE atom_basis_opt
 
END MODULE atom_basis