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GauXC caching: Cleanup (#5600)
Co-authored-by: AI Agent <ai-agent@localhost>
This commit is contained in:
Franz Pöschel
GitHub
parent
f6c0ee4712
commit
be2d3823ac
3 changed files with 105 additions and 54 deletions
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@ -324,7 +324,7 @@ MODULE qs_environment_types
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TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_last_converged => NULL()
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! tblite
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TYPE(tblite_type), POINTER :: tb_tblite => Null()
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TYPE(cp_gauxc_cache_type) :: gauxc_cache
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TYPE(cp_gauxc_cache_type), POINTER :: gauxc_cache => NULL()
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END TYPE qs_environment_type
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CONTAINS
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@ -1011,6 +1011,7 @@ CONTAINS
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IF (.NOT. ASSOCIATED(qs_env%molecular_scf_guess_env)) ALLOCATE (qs_env%molecular_scf_guess_env)
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NULLIFY (qs_env%tb_tblite)
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NULLIFY (qs_env%gauxc_cache)
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END SUBROUTINE init_qs_env
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@ -1692,7 +1693,10 @@ CONTAINS
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CALL deallocate_tblite_type(qs_env%tb_tblite)
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END IF
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CALL gauxc_cache_release(qs_env%gauxc_cache)
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IF (ASSOCIATED(qs_env%gauxc_cache)) THEN
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CALL gauxc_cache_release(qs_env%gauxc_cache)
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DEALLOCATE (qs_env%gauxc_cache)
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END IF
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END SUBROUTINE qs_env_release
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@ -1920,7 +1924,10 @@ CONTAINS
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CALL deallocate_tblite_type(qs_env%tb_tblite)
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END IF
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CALL gauxc_cache_release(qs_env%gauxc_cache)
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IF (ASSOCIATED(qs_env%gauxc_cache)) THEN
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CALL gauxc_cache_release(qs_env%gauxc_cache)
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DEALLOCATE (qs_env%gauxc_cache)
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END IF
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END SUBROUTINE qs_env_part_release
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@ -50,16 +50,15 @@ MODULE xc_gauxc_cache
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END TYPE cp_gauxc_cache_params
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TYPE, extends(cp_gauxc_cache_params) :: cp_gauxc_cache_type
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TYPE(cp_gauxc_molecule_type) :: molecule
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TYPE(cp_gauxc_basisset_type) :: basisset
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TYPE(cp_gauxc_grid_type) :: grid
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TYPE(cp_gauxc_grid_type) :: gradient_grid
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TYPE(cp_gauxc_integrator_type) :: integrator
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TYPE(cp_gauxc_integrator_type) :: gradient_integrator
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INTEGER :: mpi_comm
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TYPE(cp_gauxc_molecule_type) :: molecule = cp_gauxc_molecule_type()
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TYPE(cp_gauxc_basisset_type) :: basisset = cp_gauxc_basisset_type()
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TYPE(cp_gauxc_grid_type) :: grid = cp_gauxc_grid_type()
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TYPE(cp_gauxc_grid_type) :: gradient_grid = cp_gauxc_grid_type()
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TYPE(cp_gauxc_integrator_type) :: integrator = cp_gauxc_integrator_type()
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TYPE(cp_gauxc_integrator_type) :: gradient_integrator = cp_gauxc_integrator_type()
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INTEGER :: mpi_comm = -1
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LOGICAL :: is_init = .FALSE.
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REAL(c_double), DIMENSION(:, :), ALLOCATABLE :: last_positions
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CONTAINS
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PROCEDURE, PUBLIC :: needs_gradient_grid => gauxc_cache_type_needs_gradient_grid
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@ -139,13 +138,19 @@ CONTAINS
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cache%molecule = gauxc_create_molecule( &
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particle_set, &
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status)
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IF (status%status%code /= 0) GOTO 100
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IF (status%status%code /= 0) THEN
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CALL cleanup_after_molecule()
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RETURN
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END IF
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cache%basisset = gauxc_create_basisset( &
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qs_kind_set, &
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particle_set, &
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status)
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IF (status%status%code /= 0) GOTO 200
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IF (status%status%code /= 0) THEN
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CALL cleanup_after_basisset()
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RETURN
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END IF
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params%use_fd_gradient = &
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params%use_fd_gradient .AND. (cache%max_l() > 3)
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@ -195,7 +200,10 @@ CONTAINS
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status, &
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mpi_comm=para_env%get_handle())
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END IF
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IF (status%status%code /= 0) GOTO 300
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IF (status%status%code /= 0) THEN
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CALL cleanup_after_grid()
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RETURN
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END IF
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cache%integrator = gauxc_create_integrator( &
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TRIM(params%xc_fun_name), &
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@ -204,7 +212,10 @@ CONTAINS
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params%lwd_kernel, &
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params%nspins, &
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status)
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IF (status%status%code /= 0) GOTO 400
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IF (status%status%code /= 0) THEN
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CALL cleanup_after_integrator()
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RETURN
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END IF
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IF (params%use_gradient_self_runtime) THEN
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! Upstream GauXC does not yet support OneDFT/SKALA nuclear gradients
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@ -222,7 +233,10 @@ CONTAINS
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status, &
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mpi_comm=mp_comm_self%get_handle(), &
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force_new_runtime=.TRUE.)
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IF (status%status%code /= 0) GOTO 500
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IF (status%status%code /= 0) THEN
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CALL cleanup_after_gradient_grid()
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RETURN
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END IF
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cache%gradient_integrator = gauxc_create_integrator( &
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TRIM(params%xc_fun_name), &
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cache%gradient_grid, &
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@ -230,7 +244,10 @@ CONTAINS
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params%lwd_kernel, &
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params%nspins, &
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status)
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IF (status%status%code /= 0) GOTO 600
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IF (status%status%code /= 0) THEN
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CALL cleanup_after_gradient_integrator()
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RETURN
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END IF
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END IF
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cache%natom = params%natom
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@ -265,43 +282,6 @@ CONTAINS
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cache%mpi_comm = para_env%get_handle()
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cache%is_init = .TRUE.
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RETURN
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! Cleanup section in the error case.
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100 CONTINUE
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CALL gauxc_destroy_molecule(cache%molecule, status)
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CALL gauxc_check_status(status)
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GOTO 999
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200 CONTINUE
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CALL gauxc_destroy_basisset(cache%basisset, status)
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CALL gauxc_check_status(status)
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GOTO 100
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300 CONTINUE
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CALL gauxc_destroy_grid(cache%grid, status)
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CALL gauxc_check_status(status)
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GOTO 200
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400 CONTINUE
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CALL gauxc_destroy_integrator(cache%integrator, status)
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CALL gauxc_check_status(status)
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GOTO 300
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500 CONTINUE
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CALL gauxc_destroy_grid(cache%gradient_grid, status)
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CALL gauxc_check_status(status)
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GOTO 400
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600 CONTINUE
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CALL gauxc_destroy_integrator(cache%gradient_integrator, status)
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CALL gauxc_check_status(status)
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GOTO 500
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999 CONTINUE
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IF (ALLOCATED(cache%last_positions)) DEALLOCATE (cache%last_positions)
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cache%is_init = .FALSE.
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#else
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MARK_USED(params)
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MARK_USED(para_env)
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@ -311,6 +291,69 @@ CONTAINS
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cache%is_init = .FALSE.
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#endif
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CONTAINS
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! **************************************************************************************************
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!> \brief ...
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! **************************************************************************************************
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SUBROUTINE cleanup_after_gradient_integrator()
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CALL gauxc_destroy_integrator(cache%gradient_integrator, status)
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CALL gauxc_check_status(status)
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CALL cleanup_after_gradient_grid()
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END SUBROUTINE cleanup_after_gradient_integrator
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! **************************************************************************************************
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!> \brief ...
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! **************************************************************************************************
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SUBROUTINE cleanup_after_gradient_grid()
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CALL gauxc_destroy_grid(cache%gradient_grid, status)
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CALL gauxc_check_status(status)
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CALL cleanup_after_integrator()
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END SUBROUTINE cleanup_after_gradient_grid
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! **************************************************************************************************
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!> \brief ...
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! **************************************************************************************************
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SUBROUTINE cleanup_after_integrator()
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CALL gauxc_destroy_integrator(cache%integrator, status)
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CALL gauxc_check_status(status)
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CALL cleanup_after_grid()
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END SUBROUTINE cleanup_after_integrator
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! **************************************************************************************************
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!> \brief ...
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! **************************************************************************************************
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SUBROUTINE cleanup_after_grid()
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CALL gauxc_destroy_grid(cache%grid, status)
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CALL gauxc_check_status(status)
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CALL cleanup_after_basisset()
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END SUBROUTINE cleanup_after_grid
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! **************************************************************************************************
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!> \brief ...
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! **************************************************************************************************
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SUBROUTINE cleanup_after_basisset()
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CALL gauxc_destroy_basisset(cache%basisset, status)
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CALL gauxc_check_status(status)
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CALL cleanup_after_molecule()
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END SUBROUTINE cleanup_after_basisset
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! **************************************************************************************************
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!> \brief ...
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! **************************************************************************************************
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SUBROUTINE cleanup_after_molecule()
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CALL gauxc_destroy_molecule(cache%molecule, status)
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CALL gauxc_check_status(status)
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CALL cleanup_final()
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END SUBROUTINE cleanup_after_molecule
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! **************************************************************************************************
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!> \brief ...
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! **************************************************************************************************
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SUBROUTINE cleanup_final()
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IF (ALLOCATED(cache%last_positions)) DEALLOCATE (cache%last_positions)
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cache%is_init = .FALSE.
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END SUBROUTINE cleanup_final
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END SUBROUTINE gauxc_cache_init
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! **************************************************************************************************
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@ -1267,6 +1267,7 @@ CONTAINS
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! After creating the basisset, we will have to check max_l>3 as a further condition
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params%use_fd_gradient = gapw_method .AND. need_xc_gradient
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IF (.NOT. ASSOCIATED(qs_env%gauxc_cache)) ALLOCATE (qs_env%gauxc_cache)
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cache => qs_env%gauxc_cache
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CALL gauxc_cache_init( &
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cache, &
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