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localization_tb.F
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localization_tb.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 Localization/Wannier functions for TB
!> \par History
!> \author JHU (03.2019)
! **************************************************************************************************
MODULE localization_tb
USE atomic_kind_types, ONLY: atomic_kind_type
USE cp_array_utils, ONLY: cp_1d_r_p_type
USE cp_control_types, ONLY: dft_control_type
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_release,&
cp_fm_to_fm,&
cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_io_unit,&
cp_logger_type
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE particle_list_types, ONLY: particle_list_type
USE particle_types, ONLY: particle_type
USE pw_env_types, ONLY: pw_env_get,&
pw_env_type
USE pw_pool_types, ONLY: pw_pool_p_type,&
pw_pool_type
USE pw_types, ONLY: pw_c1d_gs_type,&
pw_r3d_rs_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type,&
set_qs_env
USE qs_kind_types, ONLY: qs_kind_type
USE qs_loc_dipole, ONLY: loc_dipole
USE qs_loc_states, ONLY: get_localization_info
USE qs_loc_types, ONLY: qs_loc_env_create,&
qs_loc_env_release,&
qs_loc_env_type
USE qs_loc_utils, ONLY: loc_write_restart,&
qs_loc_control_init,&
qs_loc_init,&
retain_history
USE qs_mo_types, ONLY: get_mo_set,&
mo_set_type
USE qs_subsys_types, ONLY: qs_subsys_get,&
qs_subsys_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! Global parameters
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'localization_tb'
PUBLIC :: wfn_localization_tb
CONTAINS
! **************************************************************************************************
!> \brief wfn localization
!> \param qs_env ...
!> \param tb_type ...
!> \par History
!> 03.2019 initial version
!> \author JHU
!> \note
! **************************************************************************************************
SUBROUTINE wfn_localization_tb(qs_env, tb_type)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(LEN=*) :: tb_type
CHARACTER(len=*), PARAMETER :: routineN = 'wfn_localization_tb'
INTEGER :: handle, iounit, ispin, nspins
INTEGER, DIMENSION(:, :, :), POINTER :: marked_states
LOGICAL :: do_homo, do_kpoints, explicit, &
loc_explicit
REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: occupied_evals
TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: homo_localized, occupied_orbs
TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history
TYPE(cp_fm_type), POINTER :: mo_coeff
TYPE(cp_logger_type), POINTER :: logger
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(particle_list_type), POINTER :: particles
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(pw_c1d_gs_type) :: wf_g
TYPE(pw_env_type), POINTER :: pw_env
TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(pw_r3d_rs_type) :: wf_r
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_loc_env_type), POINTER :: qs_loc_env_homo
TYPE(qs_subsys_type), POINTER :: subsys
TYPE(section_vals_type), POINTER :: dft_section, loc_print_section, &
localize_section
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
iounit = cp_logger_get_default_io_unit(logger)
CPASSERT(ASSOCIATED(qs_env))
dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
localize_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
CALL section_vals_get(localize_section, explicit=loc_explicit)
!
IF (TRIM(tb_type) == "xTB") THEN
! okay
ELSE
IF (loc_explicit) THEN
CPWARN("Wfn localization for this TB type not implemented")
loc_explicit = .FALSE.
END IF
END IF
IF (loc_explicit) THEN
CALL section_vals_val_get(localize_section, "LIST", explicit=explicit)
CPWARN_IF(explicit, "Localization using LIST of states not implemented for TB methods")
CALL section_vals_val_get(localize_section, "ENERGY_RANGE", explicit=explicit)
CPWARN_IF(explicit, "Localization using energy range not implemented for TB methods")
CALL section_vals_val_get(localize_section, "LIST_UNOCCUPIED", explicit=explicit)
CPWARN_IF(explicit, "Localization of unoccupied states not implemented for TB methods")
! localize all occupied states
IF (iounit > 0) THEN
WRITE (iounit, "(/,T11,A)") " +++++++++++++ Start Localization of Orbitals +++++++++++++"
END IF
!
CALL get_qs_env(qs_env, &
dft_control=dft_control, &
do_kpoints=do_kpoints, &
subsys=subsys, &
particle_set=particle_set, &
atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set)
CALL qs_subsys_get(subsys, particles=particles)
IF (do_kpoints) THEN
CPWARN("Localization not implemented for k-point calculations!")
ELSEIF (dft_control%restricted) THEN
IF (iounit > 0) WRITE (iounit, *) &
" Unclear how we define MOs / localization in the restricted case ... skipping"
ELSE
CALL get_qs_env(qs_env, mos=mos)
nspins = dft_control%nspins
ALLOCATE (occupied_orbs(nspins))
ALLOCATE (occupied_evals(nspins))
ALLOCATE (homo_localized(nspins))
DO ispin = 1, nspins
CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
eigenvalues=mo_eigenvalues)
occupied_orbs(ispin) = mo_coeff
occupied_evals(ispin)%array => mo_eigenvalues
CALL cp_fm_create(homo_localized(ispin), occupied_orbs(ispin)%matrix_struct)
CALL cp_fm_to_fm(occupied_orbs(ispin), homo_localized(ispin))
END DO
CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
do_homo = .TRUE.
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
CALL auxbas_pw_pool%create_pw(wf_r)
CALL auxbas_pw_pool%create_pw(wf_g)
NULLIFY (marked_states, qs_loc_env_homo)
ALLOCATE (qs_loc_env_homo)
CALL qs_loc_env_create(qs_loc_env_homo)
CALL qs_loc_control_init(qs_loc_env_homo, localize_section, do_homo=do_homo)
CALL qs_loc_init(qs_env, qs_loc_env_homo, localize_section, homo_localized, do_homo, &
.FALSE., mo_loc_history=mo_loc_history)
CALL get_localization_info(qs_env, qs_loc_env_homo, localize_section, homo_localized, &
wf_r, wf_g, particles, occupied_orbs, occupied_evals, marked_states)
!retain the homo_localized for future use
IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
CALL retain_history(mo_loc_history, homo_localized)
CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
END IF
!write restart for localization of occupied orbitals
CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
homo_localized, do_homo)
CALL cp_fm_release(homo_localized)
DEALLOCATE (occupied_orbs)
DEALLOCATE (occupied_evals)
! Print Total Dipole if the localization has been performed
IF (qs_loc_env_homo%do_localize) THEN
CALL loc_dipole(qs_env%input, dft_control, qs_loc_env_homo, logger, qs_env)
END IF
CALL auxbas_pw_pool%give_back_pw(wf_g)
CALL auxbas_pw_pool%give_back_pw(wf_r)
CALL qs_loc_env_release(qs_loc_env_homo)
DEALLOCATE (qs_loc_env_homo)
IF (ASSOCIATED(marked_states)) THEN
DEALLOCATE (marked_states)
END IF
END IF
END IF
CALL timestop(handle)
END SUBROUTINE wfn_localization_tb
! **************************************************************************************************
END MODULE localization_tb