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molecular_moments.F
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molecular_moments.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 !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Set of routines handling the localization for molecular properties
! **************************************************************************************************
MODULE molecular_moments
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE cell_types, ONLY: cell_type,&
pbc
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_deallocate_matrix,&
dbcsr_p_type,&
dbcsr_set
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_fm_basic_linalg, ONLY: cp_fm_schur_product
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_get_info,&
cp_fm_release,&
cp_fm_to_fm,&
cp_fm_type
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 distribution_1d_types, ONLY: distribution_1d_type
USE input_constants, ONLY: use_mom_ref_com
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
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 orbital_pointers, ONLY: indco,&
ncoset
USE particle_types, ONLY: particle_type
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_type
USE qs_moments, ONLY: build_local_moment_matrix
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! *** Public ***
PUBLIC :: calculate_molecular_moments
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'molecular_moments'
CONTAINS
! **************************************************************************************************
!> \brief Calculates electrical molecular moments using local operators r-r_ref
!> r_ref: center of mass of the molecule
!> Output is in atomic units
!> \param qs_env the qs_env in which the qs_env lives
!> \param qs_loc_env ...
!> \param mo_local ...
!> \param loc_print_key ...
!> \param molecule_set ...
! **************************************************************************************************
SUBROUTINE calculate_molecular_moments(qs_env, qs_loc_env, mo_local, loc_print_key, molecule_set)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_loc_env_type), INTENT(IN) :: qs_loc_env
TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_local
TYPE(section_vals_type), POINTER :: loc_print_key
TYPE(molecule_type), POINTER :: molecule_set(:)
INTEGER :: akind, first_atom, i, iatom, ikind, imol, imol_now, iounit, iproc, ispin, j, lx, &
ly, lz, molkind, n, n1, n2, natom, ncol_global, nm, nmol, nmols, norder, nrow_global, ns, &
nspins
INTEGER, ALLOCATABLE, DIMENSION(:) :: states
INTEGER, DIMENSION(2) :: nstates
LOGICAL :: floating, ghost
REAL(KIND=dp) :: zeff, zmom, zwfc
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: charge_set
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: moment_set
REAL(KIND=dp), DIMENSION(3) :: rcc, ria
REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(cell_type), POINTER :: cell
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_fm_type) :: momv, mvector, omvector
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, moments
TYPE(dft_control_type), POINTER :: dft_control
TYPE(distribution_1d_type), POINTER :: local_molecules
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), POINTER :: particle_set(:)
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
logger => cp_get_default_logger()
CALL get_qs_env(qs_env, dft_control=dft_control)
nspins = dft_control%nspins
zwfc = 3.0_dp - REAL(nspins, KIND=dp)
CALL section_vals_val_get(loc_print_key, "MOLECULAR_MOMENTS%ORDER", i_val=norder)
CPASSERT(norder >= 0)
nm = ncoset(norder) - 1
CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell)
particle_set => qs_loc_env%particle_set
para_env => qs_loc_env%para_env
local_molecules => qs_loc_env%local_molecules
molkind = SIZE(local_molecules%n_el)
nmols = SIZE(molecule_set)
ALLOCATE (charge_set(nmols), moment_set(nm, nmols))
charge_set = 0.0_dp
moment_set = 0.0_dp
IF (norder > 0) THEN
CALL get_qs_env(qs_env, matrix_s=matrix_s)
DO imol = 1, SIZE(molecule_set)
molecule_kind => molecule_set(imol)%molecule_kind
first_atom = molecule_set(imol)%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=use_mom_ref_com, &
ref_point=ref_point, ifirst=first_atom, &
ilast=first_atom + natom - 1)
ALLOCATE (moments(nm))
DO i = 1, nm
ALLOCATE (moments(i)%matrix)
CALL dbcsr_copy(moments(i)%matrix, matrix_s(1)%matrix, 'MOM MAT')
CALL dbcsr_set(moments(i)%matrix, 0.0_dp)
END DO
!
CALL build_local_moment_matrix(qs_env, moments, norder, rcc)
!
DO ispin = 1, nspins
IF (ASSOCIATED(molecule_set(imol)%lmi)) THEN
nstates(1) = molecule_set(imol)%lmi(ispin)%nstates
ELSE
nstates(1) = 0
END IF
nstates(2) = para_env%mepos
CALL para_env%maxloc(nstates)
IF (nstates(1) == 0) CYCLE
ns = nstates(1)
iproc = nstates(2)
ALLOCATE (states(ns))
IF (iproc == para_env%mepos) THEN
states(:) = molecule_set(imol)%lmi(ispin)%states(:)
ELSE
states(:) = 0
END IF
CALL para_env%bcast(states, iproc)
! assemble local states for this molecule
ASSOCIATE (mo_localized => mo_local(ispin))
CALL cp_fm_get_info(mo_localized, ncol_global=ncol_global, nrow_global=nrow_global)
CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_global, ncol_global=ns, &
para_env=mo_localized%matrix_struct%para_env, &
context=mo_localized%matrix_struct%context)
CALL cp_fm_create(mvector, fm_struct, name="mvector")
CALL cp_fm_create(omvector, fm_struct, name="omvector")
CALL cp_fm_create(momv, fm_struct, name="omvector")
CALL cp_fm_struct_release(fm_struct)
!
DO i = 1, ns
CALL cp_fm_to_fm(mo_localized, mvector, 1, states(i), i)
END DO
END ASSOCIATE
DO i = 1, nm
CALL cp_dbcsr_sm_fm_multiply(moments(i)%matrix, mvector, omvector, ns)
CALL cp_fm_schur_product(mvector, omvector, momv)
moment_set(i, imol) = moment_set(i, imol) - zwfc*SUM(momv%local_data)
END DO
!
CALL cp_fm_release(mvector)
CALL cp_fm_release(omvector)
CALL cp_fm_release(momv)
DEALLOCATE (states)
END DO
DO i = 1, nm
CALL dbcsr_deallocate_matrix(moments(i)%matrix)
END DO
DEALLOCATE (moments)
END DO
END IF
!
DO ikind = 1, molkind ! 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
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=use_mom_ref_com, &
ref_point=ref_point, ifirst=first_atom, &
ilast=first_atom + natom - 1)
! charge
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
DO ispin = 1, nspins
IF (ASSOCIATED(molecule_set(imol_now)%lmi(ispin)%states)) THEN
ns = SIZE(molecule_set(imol_now)%lmi(ispin)%states)
charge_set(imol_now) = charge_set(imol_now) - zwfc*ns
END IF
END DO
!
IF (norder > 0) THEN
! nuclear contribution
DO i = 1, nm
lx = indco(1, i + 1)
ly = indco(2, i + 1)
lz = indco(3, i + 1)
DO iatom = 1, natom
j = first_atom + iatom - 1
atomic_kind => particle_set(j)%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 = particle_set(j)%r - rcc
ria = pbc(ria, cell)
zmom = zeff
IF (lx /= 0) zmom = zmom*ria(1)**lx
IF (ly /= 0) zmom = zmom*ria(2)**ly
IF (lz /= 0) zmom = zmom*ria(3)**lz
moment_set(i, imol_now) = moment_set(i, imol_now) + zmom
END IF
END DO
END DO
END IF
END DO
END DO
CALL para_env%sum(moment_set)
CALL para_env%sum(charge_set)
iounit = cp_print_key_unit_nr(logger, loc_print_key, "MOLECULAR_MOMENTS", &
extension=".MolMom", middle_name="MOLECULAR_MOMENTS")
IF (iounit > 0) THEN
DO i = 1, SIZE(charge_set)
WRITE (UNIT=iounit, FMT='(A,I6,A,F12.6)') " # molecule nr:", i, " Charge:", charge_set(I)
DO n = 1, norder
n1 = ncoset(n - 1)
n2 = ncoset(n) - 1
WRITE (UNIT=iounit, FMT='(T4,A,I2,10(T16,6F12.6))') "Order:", n, moment_set(n1:n2, i)
END DO
END DO
END IF
CALL cp_print_key_finished_output(iounit, logger, loc_print_key, &
"MOLECULAR_MOMENTS")
DEALLOCATE (charge_set, moment_set)
END SUBROUTINE calculate_molecular_moments
!------------------------------------------------------------------------------
END MODULE molecular_moments