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|
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2018 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Set of routines handling the localization for molecular properties
! **************************************************************************************************
MODULE qs_loc_molecules
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE cell_types, ONLY: cell_type,&
pbc
USE cp_log_handling, ONLY: cp_get_default_logger,&
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 cp_para_types, ONLY: cp_para_env_type
USE distribution_1d_types, ONLY: distribution_1d_type
USE input_section_types, ONLY: section_get_ival,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE mathconstants, ONLY: twopi
USE memory_utilities, ONLY: reallocate
USE message_passing, ONLY: mp_max,&
mp_minloc,&
mp_sum
USE molecule_kind_types, ONLY: get_molecule_kind,&
molecule_kind_type
USE molecule_types, ONLY: molecule_type
USE moments_utils, ONLY: get_reference_point
USE particle_types, ONLY: particle_type
USE physcon, ONLY: debye
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
USE qs_loc_types, ONLY: qs_loc_env_new_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! *** Public ***
PUBLIC :: wfc_to_molecule
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_loc_molecules'
CONTAINS
! **************************************************************************************************
!> \brief maps wfc's to molecules and also prints molecular dipoles
!> \param qs_env the qs_env in which the qs_env lives
!> \param qs_loc_env ...
!> \param loc_print_key ...
!> \param center ...
!> \param molecule_set ...
!> \param nspins ...
! **************************************************************************************************
SUBROUTINE wfc_to_molecule(qs_env, qs_loc_env, loc_print_key, center, &
molecule_set, nspins)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_loc_env_new_type), INTENT(IN) :: qs_loc_env
TYPE(section_vals_type), POINTER :: loc_print_key
REAL(KIND=dp), INTENT(IN) :: center(:, :)
TYPE(molecule_type), POINTER :: molecule_set(:)
INTEGER, INTENT(IN) :: nspins
CHARACTER(len=*), PARAMETER :: routineN = 'wfc_to_molecule', &
routineP = moduleN//':'//routineN
COMPLEX(KIND=dp) :: zeta
COMPLEX(KIND=dp), DIMENSION(3) :: ggamma, zphase
INTEGER :: akind, counter, first_atom, i, iatom, ikind, imol, imol_now, istate, j, &
local_location, natom, natom_loc, natom_max, nkind, nmol, nstate, output_unit, reference
INTEGER, POINTER :: wfc_to_atom_map(:)
LOGICAL :: do_berry, floating, ghost
REAL(KIND=dp) :: charge_tot, dipole(3), dr(3), mydist(2), &
ria(3), theta, zeff, zwfc
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: charge_set
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dipole_set
REAL(KIND=dp), DIMENSION(3) :: ci, gvec, rcc
REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
REAL(KIND=dp), POINTER :: distance(:), r(:, :)
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(cell_type), POINTER :: cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(distribution_1d_type), POINTER :: local_molecules
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(particle_type), POINTER :: particle_set(:)
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
logger => cp_get_default_logger()
! Molecular Dipoles availables only for nspin == 1
IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_key, &
"MOLECULAR_DIPOLES"), cp_p_file)) THEN
IF (nspins > 1) THEN
CALL cp_abort(__LOCATION__, &
"Molecular Dipoles not implemented for SPIN multiplicity "// &
"larger than 1!")
END IF
! Setup reference point and some warning..
reference = section_get_ival(loc_print_key, keyword_name="MOLECULAR_DIPOLES%REFERENCE")
CALL section_vals_val_get(loc_print_key, "MOLECULAR_DIPOLES%REF_POINT", r_vals=ref_point)
CALL section_vals_val_get(loc_print_key, "MOLECULAR_DIPOLES%PERIODIC", l_val=do_berry)
END IF
CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
particle_set => qs_loc_env%particle_set
para_env => qs_loc_env%para_env
local_molecules => qs_loc_env%local_molecules
nstate = SIZE(center, 2)
ALLOCATE (wfc_to_atom_map(nstate))
!---------------------------------------------------------------------------
!---------------------------------------------------------------------------
nkind = SIZE(local_molecules%n_el)
natom = 0
natom_max = 0
DO ikind = 1, nkind
nmol = SIZE(local_molecules%list(ikind)%array)
DO imol = 1, nmol
i = local_molecules%list(ikind)%array(imol)
molecule_kind => molecule_set(i)%molecule_kind
CALL get_molecule_kind(molecule_kind=molecule_kind, natom=natom)
natom_max = natom_max+natom
IF (.NOT. ASSOCIATED(molecule_set(i)%lmi)) THEN
ALLOCATE (molecule_set(i)%lmi)
NULLIFY (molecule_set(i)%lmi%states)
ENDIF
molecule_set(i)%lmi%nstates = 0
IF (ASSOCIATED(molecule_set(i)%lmi%states)) THEN
DEALLOCATE (molecule_set(i)%lmi%states)
END IF
END DO
END DO
natom_loc = natom_max
natom = natom_max
CALL mp_max(natom_max, para_env%group)
ALLOCATE (r(3, natom_max))
ALLOCATE (distance(natom_max))
!Zero all the stuff
r(:, :) = 0.0_dp
distance(:) = 1.E10_dp
!---------------------------------------------------------------------------
!---------------------------------------------------------------------------
counter = 0
nkind = SIZE(local_molecules%n_el)
DO ikind = 1, nkind
nmol = SIZE(local_molecules%list(ikind)%array)
DO imol = 1, nmol
i = local_molecules%list(ikind)%array(imol)
molecule_kind => molecule_set(i)%molecule_kind
first_atom = molecule_set(i)%first_atom
CALL get_molecule_kind(molecule_kind=molecule_kind, natom=natom)
DO iatom = 1, natom
counter = counter+1
r(:, counter) = particle_set(first_atom+iatom-1)%r(:)
END DO
END DO
END DO
!---------------------------------------------------------------------------
!---------------------------------------------------------------------------
DO istate = 1, nstate
distance(:) = 1.E10_dp
DO iatom = 1, natom_loc
dr(1) = r(1, iatom)-center(1, istate)
dr(2) = r(2, iatom)-center(2, istate)
dr(3) = r(3, iatom)-center(3, istate)
ria = pbc(dr, qs_loc_env%cell)
distance(iatom) = SQRT(DOT_PRODUCT(ria, ria))
END DO
!combine distance() from all procs
local_location = MAX(1, MINLOC(distance, DIM=1))
mydist(1) = distance(local_location)
mydist(2) = para_env%mepos
CALL mp_minloc(mydist, para_env%group)
IF (mydist(2) == para_env%mepos) THEN
wfc_to_atom_map(istate) = local_location
ELSE
wfc_to_atom_map(istate) = 0
END IF
END DO
!---------------------------------------------------------------------------
!---------------------------------------------------------------------------
IF (natom_loc /= 0) THEN
DO istate = 1, nstate
iatom = wfc_to_atom_map(istate)
IF (iatom /= 0) THEN
counter = 0
nkind = SIZE(local_molecules%n_el)
DO ikind = 1, nkind
nmol = SIZE(local_molecules%list(ikind)%array)
DO imol = 1, nmol
imol_now = local_molecules%list(ikind)%array(imol)
molecule_kind => molecule_set(imol_now)%molecule_kind
CALL get_molecule_kind(molecule_kind=molecule_kind, natom=natom)
counter = counter+natom
IF (counter >= iatom) EXIT
END DO
IF (counter >= iatom) EXIT
END DO
i = molecule_set(imol_now)%lmi%nstates
i = i+1
molecule_set(imol_now)%lmi%nstates = i
CALL reallocate(molecule_set(imol_now)%lmi%states, 1, i)
molecule_set(imol_now)%lmi%states(i) = istate
END IF
END DO
END IF
!---------------------------------------------------------------------------
! Figure out dipole of the molecule.
!---------------------------------------------------------------------------
IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_key, &
"MOLECULAR_DIPOLES"), cp_p_file)) THEN
particle_set => qs_loc_env%particle_set
para_env => qs_loc_env%para_env
local_molecules => qs_loc_env%local_molecules
nstate = SIZE(center, 2)
ALLOCATE (dipole_set(3, SIZE(molecule_set)))
ALLOCATE (charge_set(SIZE(molecule_set)))
dipole_set = 0.0_dp
charge_set = 0.0_dp
cell => qs_loc_env%cell
zwfc = 3.0_dp-REAL(nspins, KIND=dp)
nkind = SIZE(local_molecules%n_el)
DO ikind = 1, nkind ! loop over different molecules
nmol = SIZE(local_molecules%list(ikind)%array)
DO imol = 1, nmol ! all the molecules of the kind
imol_now = local_molecules%list(ikind)%array(imol) ! index in the global array
IF (.NOT. ASSOCIATED(molecule_set(imol_now)%lmi%states)) CYCLE
molecule_kind => molecule_set(imol_now)%molecule_kind
first_atom = molecule_set(imol_now)%first_atom
CALL get_molecule_kind(molecule_kind=molecule_kind, natom=natom)
! Get reference point for this molecule
CALL get_reference_point(rcc, qs_env=qs_env, reference=reference, &
ref_point=ref_point, ifirst=first_atom, &
ilast=first_atom+natom-1)
dipole = 0.0_dp
IF (do_berry) THEN
rcc = pbc(rcc, cell)
! Find out the total charge of the molecule
DO iatom = 1, natom
i = first_atom+iatom-1
atomic_kind => particle_set(i)%atomic_kind
CALL get_atomic_kind(atomic_kind, kind_number=akind)
CALL get_qs_kind(qs_kind_set(akind), ghost=ghost, floating=floating)
IF (.NOT. ghost .AND. .NOT. floating) THEN
CALL get_qs_kind(qs_kind_set(akind), core_charge=zeff)
charge_set(imol_now) = charge_set(imol_now)+zeff
END IF
END DO
! Charges of the wfc involved
DO istate = 1, SIZE(molecule_set(imol_now)%lmi%states)
charge_set(imol_now) = charge_set(imol_now)-zwfc
ENDDO
charge_tot = charge_set(imol_now)
ria = twopi*MATMUL(cell%h_inv, rcc)
zphase = CMPLX(COS(ria), SIN(ria), KIND=dp)**charge_tot
ggamma = CMPLX(1.0_dp, 0.0_dp, KIND=dp)
! Nuclear charges
DO iatom = 1, natom
i = first_atom+iatom-1
atomic_kind => particle_set(i)%atomic_kind
CALL get_atomic_kind(atomic_kind, kind_number=akind)
CALL get_qs_kind(qs_kind_set(akind), ghost=ghost, floating=floating)
IF (.NOT. ghost .AND. .NOT. floating) THEN
CALL get_qs_kind(qs_kind_set(akind), core_charge=zeff)
ria = pbc(particle_set(i)%r, cell)
DO j = 1, 3
gvec = twopi*cell%h_inv(j, :)
theta = SUM(ria(:)*gvec(:))
zeta = CMPLX(COS(theta), SIN(theta), KIND=dp)**(zeff)
ggamma(j) = ggamma(j)*zeta
END DO
END IF
END DO
! Charges of the wfc involved
DO istate = 1, SIZE(molecule_set(imol_now)%lmi%states)
i = molecule_set(imol_now)%lmi%states(istate)
ria = pbc(center(1:3, i), cell)
DO j = 1, 3
gvec = twopi*cell%h_inv(j, :)
theta = SUM(ria(:)*gvec(:))
zeta = CMPLX(COS(theta), SIN(theta), KIND=dp)**(-zwfc)
ggamma(j) = ggamma(j)*zeta
END DO
ENDDO
ggamma = ggamma*zphase
ci = AIMAG(LOG(ggamma))/twopi
dipole = MATMUL(cell%hmat, ci)
ELSE
! Nuclear charges
DO iatom = 1, natom
i = first_atom+iatom-1
atomic_kind => particle_set(i)%atomic_kind
CALL get_atomic_kind(atomic_kind, kind_number=akind)
CALL get_qs_kind(qs_kind_set(akind), ghost=ghost, floating=floating)
IF (.NOT. ghost .AND. .NOT. floating) THEN
CALL get_qs_kind(qs_kind_set(akind), core_charge=zeff)
ria = pbc(particle_set(i)%r, cell)-rcc
dipole = dipole+zeff*(ria-rcc)
charge_set(imol_now) = charge_set(imol_now)+zeff
END IF
END DO
! Charges of the wfc involved
DO istate = 1, SIZE(molecule_set(imol_now)%lmi%states)
i = molecule_set(imol_now)%lmi%states(istate)
ria = pbc(center(1:3, i), cell)
dipole = dipole-zwfc*(ria-rcc)
charge_set(imol_now) = charge_set(imol_now)-zwfc
ENDDO
END IF
dipole_set(:, imol_now) = dipole ! a.u.
ENDDO
ENDDO
CALL mp_sum(dipole_set, para_env%group)
CALL mp_sum(charge_set, para_env%group)
output_unit = cp_print_key_unit_nr(logger, loc_print_key, "MOLECULAR_DIPOLES", &
extension=".MolDip", middle_name="MOLECULAR_DIPOLES")
IF (output_unit > 0) THEN
WRITE (UNIT=output_unit, FMT='(A80)') "# molecule nr, charge, dipole vector, dipole (Debye) "
dipole_set(:, :) = dipole_set(:, :)*debye ! Debye
DO I = 1, SIZE(dipole_set, 2)
WRITE (UNIT=output_unit, FMT='(I6,5F12.6)') I, charge_set(I), dipole_set(1:3, I), &
SQRT(DOT_PRODUCT(dipole_set(1:3, I), dipole_set(1:3, I)))
ENDDO
ENDIF
CALL cp_print_key_finished_output(output_unit, logger, loc_print_key, &
"MOLECULAR_DIPOLES")
DEALLOCATE (dipole_set, charge_set)
END IF
!---------------------------------------------------------------------------
! end of molecular dipole calculation
!---------------------------------------------------------------------------
DEALLOCATE (distance)
DEALLOCATE (r)
DEALLOCATE (wfc_to_atom_map)
END SUBROUTINE wfc_to_molecule
!------------------------------------------------------------------------------
END MODULE qs_loc_molecules
|
