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atom_basis.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
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', routineP = moduleN//':'//routineN
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, reltyp, zcore, zval, zz
INTEGER, DIMENSION(0:lmat) :: maxn
INTEGER, DIMENSION(:), POINTER :: cn
LOGICAL :: 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.
! 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)
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