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Refactor: drop cell input from qs_init() and qs_subsys_create() (#5060)
This commit is contained in:
HE Zilong
GitHub
parent
af0c710417
commit
87e20491ac
10 changed files with 70 additions and 114 deletions
11
src/bsse.F
11
src/bsse.F
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@ -13,7 +13,6 @@
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! **************************************************************************************************
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MODULE bsse
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USE atomic_kind_types, ONLY: get_atomic_kind
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USE cell_types, ONLY: cell_type
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USE cp2k_info, ONLY: write_restart_header
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USE cp_external_control, ONLY: external_control
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USE cp_log_handling, ONLY: cp_get_default_logger,&
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@ -236,7 +235,6 @@ CONTAINS
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my_targ, n_rep, num_of_frag, old_size, &
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present_charge, present_multpl
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INTEGER, DIMENSION(:), POINTER :: atom_index, atom_list, my_conf, tmplist
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TYPE(cell_type), POINTER :: cell
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TYPE(cp_subsys_type), POINTER :: subsys
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TYPE(mp_para_env_type), POINTER :: para_env
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TYPE(particle_list_type), POINTER :: particles
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@ -245,7 +243,7 @@ CONTAINS
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CALL section_vals_get(n_frags, n_repetition=num_of_frag)
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CPASSERT(SIZE(conf) == num_of_frag)
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NULLIFY (subsys, particles, para_env, cell, atom_index, atom_type, tmplist, &
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NULLIFY (subsys, particles, para_env, atom_index, atom_type, tmplist, &
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force_env_section)
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CALL force_env_get(force_env, force_env_section=force_env_section)
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CALL section_vals_val_get(force_env_section, "METHOD", i_val=method_name_id)
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@ -255,8 +253,7 @@ CONTAINS
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ALLOCATE (my_conf(SIZE(conf)))
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my_conf = conf
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CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env, &
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cell=cell)
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CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env)
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CALL cp_subsys_get(subsys, particles=particles)
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isize = 0
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ALLOCATE (atom_index(isize))
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@ -313,7 +310,7 @@ CONTAINS
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TYPE(cp_subsys_type), POINTER :: subsys_loc
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NULLIFY (subsys_loc)
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CALL create_small_subsys(subsys_loc, big_subsys=subsys, &
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small_para_env=para_env, small_cell=cell, sub_atom_index=atom_index, &
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small_para_env=para_env, small_cell=subsys%cell, sub_atom_index=atom_index, &
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sub_atom_kind_name=atom_type, para_env=para_env, &
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force_env_section=force_env_section, subsys_section=subsys_section)
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@ -334,7 +331,7 @@ CONTAINS
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DEALLOCATE (qs_env)
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END BLOCK
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ELSE
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CPABORT("")
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CPABORT("BSSE calculation is only available for QuickStep method!")
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END IF
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DEALLOCATE (atom_index)
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DEALLOCATE (atom_type)
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@ -18,7 +18,6 @@ MODULE cp_ddapc_types
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ewald_ddapc_pot,&
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solvation_ddapc_pot
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USE cp_log_handling, ONLY: cp_get_default_logger,&
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cp_logger_get_default_io_unit,&
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cp_logger_type
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USE cp_output_handling, ONLY: cp_printkey_is_on
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USE ewald_spline_util, ONLY: Setup_Ewald_Spline
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@ -28,6 +27,7 @@ MODULE cp_ddapc_types
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section_vals_val_get
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USE kinds, ONLY: dp
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USE mathconstants, ONLY: pi
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USE mathlib, ONLY: det_3x3
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USE message_passing, ONLY: mp_para_env_type
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USE particle_types, ONLY: particle_type
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USE pw_grid_types, ONLY: pw_grid_type
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@ -224,7 +224,7 @@ CONTAINS
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TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
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TYPE(mp_para_env_type), POINTER :: para_env
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INTEGER :: my_val, npts(3), output_unit
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INTEGER :: my_val, npts(3)
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INTEGER, DIMENSION(:), POINTER :: ngrids
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LOGICAL :: analyt, decoupling, &
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do_qmmm_periodic_decpl, do_restraint, &
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@ -238,7 +238,6 @@ CONTAINS
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solvation_section
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logger => cp_get_default_logger()
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output_unit = cp_logger_get_default_io_unit(logger)
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CPASSERT(.NOT. ASSOCIATED(cp_ddapc_ewald))
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ALLOCATE (cp_ddapc_ewald)
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NULLIFY (cp_ddapc_ewald%pw_grid_mm, &
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@ -268,12 +267,10 @@ CONTAINS
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cp_ddapc_ewald%do_restraint = do_restraint .OR. do_restraintB
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! Determining the tasks and further check
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IF (do_qmmm_periodic_decpl .AND. decoupling) THEN
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! Check than an additional POISSON section has not been defined. In case write a warning
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IF (output_unit > 0) &
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WRITE (output_unit, '(T2,"WARNING",A)') &
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"A calculation with the QMMM periodic model has been requested.", &
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"The explicit POISSON section in DFT section will be IGNORED.", &
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"QM Electrostatic controlled only by the PERIODIC section in QMMM section"
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CALL cp_warn(__LOCATION__, &
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"A calculation with the QMMM periodic model has been requested. "// &
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"The explicit POISSON section in DFT section will be IGNORED. "// &
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"QM Electrostatic controlled only by the PERIODIC section in QMMM section")
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decoupling = .FALSE.
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END IF
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IF (decoupling) THEN
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@ -301,7 +298,7 @@ CONTAINS
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NULLIFY (LG, gx, gy, gz)
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hmat = qm_cell%hmat
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CALL eval_lg(multipole_section, hmat, qm_cell%deth, LG, gx, gy, gz)
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CALL eval_lg(multipole_section, hmat, LG, gx, gy, gz)
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grid_print_section => section_vals_get_subs_vals(force_env_section, "PRINT%GRID_INFORMATION")
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CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_qm, pw_pool=cp_ddapc_ewald%pw_pool_qm, &
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coeff=cp_ddapc_ewald%coeff_qm, LG=LG, gx=gx, gy=gy, gz=gz, hmat=hmat, npts=npts, &
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@ -316,7 +313,7 @@ CONTAINS
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cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
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CALL read_cell(mm_cell, dummy_cell, cell_section=cell_section, para_env=para_env)
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hmat = mm_cell%hmat
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CALL eval_lg(multipole_section, hmat, mm_cell%deth, LG, gx, gy, gz)
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CALL eval_lg(multipole_section, hmat, LG, gx, gy, gz)
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grid_print_section => section_vals_get_subs_vals(force_env_section, "PRINT%GRID_INFORMATION")
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CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_mm, pw_pool=cp_ddapc_ewald%pw_pool_mm, &
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coeff=cp_ddapc_ewald%coeff_mm, LG=LG, gx=gx, gy=gy, gz=gz, hmat=hmat, npts=npts, &
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@ -337,7 +334,6 @@ CONTAINS
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!> \brief ...
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!> \param multipole_section ...
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!> \param hmat ...
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!> \param deth ...
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!> \param LG ...
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!> \param gx ...
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!> \param gy ...
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@ -346,16 +342,17 @@ CONTAINS
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!> none
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!> \author Teodoro Laino - [tlaino]
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! **************************************************************************************************
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SUBROUTINE eval_lg(multipole_section, hmat, deth, LG, gx, gy, gz)
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SUBROUTINE eval_lg(multipole_section, hmat, LG, gx, gy, gz)
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TYPE(section_vals_type), POINTER :: multipole_section
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REAL(KIND=dp), INTENT(IN) :: hmat(3, 3), deth
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REAL(KIND=dp), INTENT(IN) :: hmat(3, 3)
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REAL(KIND=dp), DIMENSION(:), POINTER :: LG, gx, gy, gz
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INTEGER :: i, k1, k2, k3, n_rep, ndim, nmax1, &
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nmax2, nmax3
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REAL(KIND=dp) :: alpha, eps, fac, fs, fvec(3), galpha, &
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gsq, gsqi, rcut, tol, tol1
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REAL(KIND=dp) :: alpha, deth, eps, fac, fs, fvec(3), &
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galpha, gsq, gsqi, rcut, tol, tol1
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deth = ABS(det_3x3(hmat))
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rcut = MIN(hmat(1, 1), hmat(2, 2), hmat(3, 3))/2.0_dp
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CALL section_vals_val_get(multipole_section, "RCUT", n_rep_val=n_rep)
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IF (n_rep == 1) CALL section_vals_val_get(multipole_section, "RCUT", r_val=rcut)
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@ -18,6 +18,7 @@ MODULE cp_subsys_methods
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atomic_kind_list_type
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USE atomic_kind_types, ONLY: atomic_kind_type
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USE atprop_types, ONLY: atprop_create
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USE cell_methods, ONLY: write_cell
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USE cell_types, ONLY: cell_retain,&
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cell_type
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USE colvar_methods, ONLY: colvar_read
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@ -237,7 +238,7 @@ CONTAINS
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!> \brief updates the molecule information of the given subsys
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!> \param small_subsys the subsys to create
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!> \param big_subsys the superset of small_subsys
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!> \param small_cell ...
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!> \param small_cell the cell of small_subsys
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!> \param small_para_env the parallel environment for the new (small)
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!> subsys
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!> \param sub_atom_index indexes of the atoms that should be in small_subsys
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@ -252,6 +253,9 @@ CONTAINS
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!> \note
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!> not really ready to be used with different para_envs for the small
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!> and big part
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!> qmmm_env_create() should be the only instance where this subroutine is called
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!> with small_cell distinct from big_subsys%cell; otherwise it could be possible
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!> to drop the small_cell as input parameter entirely.
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! **************************************************************************************************
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SUBROUTINE create_small_subsys(small_subsys, big_subsys, small_cell, &
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small_para_env, sub_atom_index, sub_atom_kind_name, &
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@ -299,6 +303,8 @@ CONTAINS
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!-----------------------------------------------------------------------------
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topology%cell => small_cell
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CALL cell_retain(small_cell)
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CALL write_cell(small_cell, subsys_section, tag="CELL")
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CALL write_cell(small_cell, subsys_section, tag="CELL_REF")
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!-----------------------------------------------------------------------------
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!-----------------------------------------------------------------------------
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@ -378,7 +384,8 @@ CONTAINS
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CALL molecule_list_create(mols, els_ptr=molecule_set)
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CALL molecule_kind_list_create(mol_kinds, els_ptr=molecule_kind_set)
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CALL cp_subsys_set(small_subsys, particles=particles, atomic_kinds=atomic_kinds, &
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molecules=mols, molecule_kinds=mol_kinds)
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molecules=mols, molecule_kinds=mol_kinds, cell=small_cell, &
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cell_ref=small_cell, use_ref_cell=.FALSE.)
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CALL particle_list_release(particles)
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CALL atomic_kind_list_release(atomic_kinds)
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CALL molecule_list_release(mols)
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@ -87,15 +87,15 @@ CONTAINS
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"2. The lengths and angles of cell vectors set by ABC and ALPHA_BETA_GAMMA;"//newline// &
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"3. The vectors set by A, B, C together;"//newline// &
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"4. If none above exist, the external file set by TOPOLOGY/COORD_FILE_NAME with "// &
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"certain TOPOLOGY/COORD_FILE_FORMAT may also be parsed. This behavior has NOT "// &
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"been fully tested for BSSE as well as QM/MM calculations.")
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"suitable TOPOLOGY/COORD_FILE_FORMAT may also be parsed for FORCE_EVAL/SUBSYS/CELL "// &
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"but not for FORCE_EVAL/QMMM/CELL.")
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CALL create_cell_section_low(section, periodic)
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NULLIFY (subsection)
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CALL section_create(subsection, __LOCATION__, "CELL_REF", &
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description="Input parameters needed to set up the reference cell. "// &
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"This option can be used to keep the FFT grid fixed while "// &
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"running a cell optimization or NpT molecular dynamics. "// &
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description="Input parameters needed to set up the reference cell for "// &
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"FORCE_EVAL/SUBSYS/CELL. This option can be used to keep the FFT grid "// &
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"fixed while running a cell optimization or NpT molecular dynamics. "// &
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"Check the &CELL section for further details.")
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CALL create_cell_section_low(subsection, periodic)
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CALL section_add_subsection(section, subsection)
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@ -18,7 +18,6 @@
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MODULE mscfg_methods
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USE almo_scf_types, ONLY: almo_scf_env_type
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USE atomic_kind_types, ONLY: get_atomic_kind
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USE cell_types, ONLY: cell_type
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USE cp_dbcsr_api, ONLY: dbcsr_copy,&
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dbcsr_create,&
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dbcsr_type_no_symmetry
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@ -151,7 +150,6 @@ CONTAINS
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INTEGER, DIMENSION(:), POINTER :: atom_index, atom_list
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LOGICAL :: global_almo_scf_keyword, smear_almo_scf
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TYPE(almo_scf_env_type), POINTER :: almo_scf_env
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TYPE(cell_type), POINTER :: cell
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TYPE(cp_subsys_type), POINTER :: subsys, subsys_loc
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TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_of_frag
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TYPE(molecular_scf_guess_env_type), POINTER :: mscfg_env
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@ -165,7 +163,7 @@ CONTAINS
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CALL timeset(routineN, handle)
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NULLIFY (subsys_loc, subsys, particles, para_env, cell, atom_index, atom_type, &
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NULLIFY (subsys_loc, subsys, particles, para_env, atom_index, atom_type, &
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force_env_section, qs_env_loc, mscfg_env, qs_env, qs_energy)
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CALL force_env_get(force_env, force_env_section=force_env_section, &
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qs_env=qs_env)
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@ -185,8 +183,7 @@ CONTAINS
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!
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! Get access to critical data before the loop
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!
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CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env, &
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cell=cell)
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CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env)
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CALL cp_subsys_get(subsys, particles=particles)
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CALL get_qs_env(qs_env, mscfg_env=mscfg_env, almo_scf_env=almo_scf_env)
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CPASSERT(ASSOCIATED(mscfg_env))
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@ -280,8 +277,8 @@ CONTAINS
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!
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! Create the environment of a subsystem
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!
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CALL create_small_subsys(subsys_loc, big_subsys=subsys, &
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small_para_env=para_env, small_cell=cell, sub_atom_index=atom_index, &
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CALL create_small_subsys(subsys_loc, big_subsys=subsys, small_para_env=para_env, &
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small_cell=subsys%cell, sub_atom_index=atom_index, &
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sub_atom_kind_name=atom_type, para_env=para_env, &
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force_env_section=force_env_section, subsys_section=subsys_section)
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ALLOCATE (qs_env_loc)
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@ -16,7 +16,8 @@ MODULE qmmm_create
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Laino2005,&
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Laino2006,&
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cite_reference
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USE cell_methods, ONLY: write_cell
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USE cell_methods, ONLY: read_cell,&
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write_cell
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USE cell_types, ONLY: cell_clone,&
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cell_release,&
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cell_type,&
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@ -141,13 +142,13 @@ CONTAINS
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TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm
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TYPE(qmmm_links_type), POINTER :: qmmm_links
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(section_vals_type), POINTER :: multipole_section, print_gen, &
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print_section, qmmm_periodic
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TYPE(section_vals_type), POINTER :: cell_section, multipole_section, &
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print_gen, print_section, qmmm_periodic
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CALL timeset(routineN, handle)
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NULLIFY (qm_atom_index, mm_atom_index, qm_atom_type)
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NULLIFY (qmmm_env_qm, subsys_mm, subsys_qm, mm_cell, qm_cell_small)
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NULLIFY (qmmm_env_qm, subsys_mm, subsys_qm, mm_cell, qm_cell_small, cell_section)
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NULLIFY (mm_atom_chrg, mm_el_pot_radius, qmmm_env_mm, fist_env)
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NULLIFY (mm_link_atoms, mm_link_scale_factor, qmmm_links, added_charges, added_shells)
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NULLIFY (fist_scale_charge_link, print_section, fist_nonbond_env)
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@ -242,8 +243,15 @@ CONTAINS
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CALL fist_env_set(fist_env, qmmm=.TRUE., qmmm_env=qmmm_env_mm)
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CALL fist_init(fist_env, root_section, para_env, force_env_section, &
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subsys_section, use_motion_section, prev_subsys=prev_subsys)
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! Get cell: mm_cell from FORCE_EVAL/SUBSYS/CELL like in MM-only Fist;
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! qm_cell from FORCE_EVAL/QMMM/CELL
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CALL fist_env_get(fist_env, subsys=subsys_mm, cell=mm_cell)
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mm_cell%tag = "CELL_MM"
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cell_section => section_vals_get_subs_vals(qmmm_section, "CELL")
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CALL read_cell(qm_cell_small, qm_cell_small, cell_section=cell_section, &
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check_for_ref=.FALSE., para_env=para_env)
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qm_cell_small%tag = "CELL_QM"
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! Set up QM/MM Options
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CALL setup_qmmm_vars_qm(qmmm_section, &
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@ -360,8 +368,9 @@ CONTAINS
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ALLOCATE (qs_env)
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CALL qs_env_create(qs_env, globenv)
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CALL qs_init(qs_env, para_env, root_section, globenv=globenv, cp_subsys=subsys_qm, &
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cell=qm_cell_small, qmmm=.TRUE., qmmm_env_qm=qmmm_env_qm, &
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force_env_section=force_env_section, subsys_section=subsys_section, &
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qmmm=.TRUE., qmmm_env_qm=qmmm_env_qm, &
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force_env_section=force_env_section, &
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subsys_section=subsys_section, &
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use_motion_section=use_motion_section)
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CALL cp_subsys_release(subsys_qm)
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@ -16,7 +16,6 @@ MODULE qmmm_init
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USE atomic_kind_types, ONLY: atomic_kind_type,&
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get_atomic_kind,&
|
||||
set_atomic_kind
|
||||
USE cell_methods, ONLY: read_cell
|
||||
USE cell_types, ONLY: cell_type,&
|
||||
use_perd_xyz
|
||||
USE cp_control_types, ONLY: dft_control_type
|
||||
|
|
@ -649,22 +648,15 @@ CONTAINS
|
|||
TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
|
||||
TYPE(atomic_kind_type), POINTER :: atomic_kind
|
||||
TYPE(fist_potential_type), POINTER :: fist_potential
|
||||
TYPE(section_vals_type), POINTER :: cell_section, eri_mme_section, &
|
||||
image_charge_section, mm_kinds
|
||||
TYPE(section_vals_type), POINTER :: eri_mme_section, image_charge_section, &
|
||||
mm_kinds
|
||||
|
||||
NULLIFY (mm_link_atoms, cell_section, tmp_sph_cut)
|
||||
NULLIFY (mm_link_atoms, tmp_sph_cut)
|
||||
NULLIFY (image_charge_section)
|
||||
qmmm_link = .FALSE.
|
||||
|
||||
CALL section_vals_get(qmmm_section, explicit=explicit)
|
||||
IF (explicit) THEN
|
||||
!
|
||||
! QM_CELL
|
||||
!
|
||||
cell_section => section_vals_get_subs_vals(qmmm_section, "CELL")
|
||||
CALL read_cell(qm_cell_small, qm_cell_small, cell_section=cell_section, &
|
||||
check_for_ref=.FALSE., para_env=para_env)
|
||||
qm_cell_small%tag = "CELL_QM"
|
||||
CALL section_vals_val_get(qmmm_section, "E_COUPL", i_val=qmmm_coupl_type)
|
||||
CALL section_vals_val_get(qmmm_section, "EPS_MM_RSPACE", r_val=eps_mm_rspace)
|
||||
CALL section_vals_val_get(qmmm_section, "SPHERICAL_CUTOFF", r_vals=tmp_sph_cut)
|
||||
|
|
|
|||
|
|
@ -240,8 +240,6 @@ CONTAINS
|
|||
!> \param globenv ...
|
||||
!> \param cp_subsys ...
|
||||
!> \param kpoint_env ...
|
||||
!> \param cell ...
|
||||
!> \param cell_ref ...
|
||||
!> \param qmmm ...
|
||||
!> \param qmmm_env_qm ...
|
||||
!> \param force_env_section ...
|
||||
|
|
@ -250,7 +248,7 @@ CONTAINS
|
|||
!> \param silent ...
|
||||
!> \author Creation (22.05.2000,MK)
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
|
||||
SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, &
|
||||
qmmm, qmmm_env_qm, force_env_section, subsys_section, &
|
||||
use_motion_section, silent)
|
||||
|
||||
|
|
@ -260,7 +258,6 @@ CONTAINS
|
|||
TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
|
||||
TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
|
||||
TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
|
||||
TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
|
||||
LOGICAL, INTENT(IN), OPTIONAL :: qmmm
|
||||
TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
|
||||
TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
|
||||
|
|
@ -336,7 +333,7 @@ CONTAINS
|
|||
subsys_section=subsys_section, &
|
||||
use_motion_section=use_motion_section, &
|
||||
root_section=root_section, &
|
||||
cp_subsys=cp_subsys, cell=cell, cell_ref=cell_ref, &
|
||||
cp_subsys=cp_subsys, &
|
||||
elkind=is_semi, silent=silent)
|
||||
|
||||
ALLOCATE (ks_env)
|
||||
|
|
|
|||
|
|
@ -15,16 +15,9 @@ MODULE qs_subsys_methods
|
|||
get_atomic_kind
|
||||
USE basis_set_types, ONLY: get_gto_basis_set,&
|
||||
gto_basis_set_type
|
||||
USE cell_methods, ONLY: cell_create,&
|
||||
read_cell,&
|
||||
write_cell
|
||||
USE cell_types, ONLY: cell_clone,&
|
||||
cell_release,&
|
||||
cell_type
|
||||
USE cp_subsys_methods, ONLY: cp_subsys_create
|
||||
USE cp_subsys_types, ONLY: cp_subsys_get,&
|
||||
cp_subsys_release,&
|
||||
cp_subsys_set,&
|
||||
cp_subsys_type
|
||||
USE external_potential_types, ONLY: all_potential_type,&
|
||||
get_potential,&
|
||||
|
|
@ -65,30 +58,26 @@ CONTAINS
|
|||
!> \param subsys_section ...
|
||||
!> \param use_motion_section ...
|
||||
!> \param cp_subsys ...
|
||||
!> \param cell ...
|
||||
!> \param cell_ref ...
|
||||
!> \param elkind ...
|
||||
!> \param silent ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, &
|
||||
use_motion_section, cp_subsys, cell, cell_ref, elkind, silent)
|
||||
use_motion_section, cp_subsys, elkind, silent)
|
||||
TYPE(qs_subsys_type), INTENT(OUT) :: subsys
|
||||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
|
||||
TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
|
||||
LOGICAL, INTENT(IN) :: use_motion_section
|
||||
TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
|
||||
TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
|
||||
LOGICAL, INTENT(IN), OPTIONAL :: elkind, silent
|
||||
|
||||
LOGICAL :: be_silent, use_ref_cell
|
||||
LOGICAL :: be_silent
|
||||
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
|
||||
TYPE(cell_type), POINTER :: my_cell, my_cell_ref
|
||||
TYPE(cp_subsys_type), POINTER :: my_cp_subsys
|
||||
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
|
||||
TYPE(section_vals_type), POINTER :: cell_section, kind_section
|
||||
TYPE(section_vals_type), POINTER :: kind_section
|
||||
|
||||
NULLIFY (atomic_kind_set, qs_kind_set, cell_section, kind_section, my_cell, my_cell_ref, my_cp_subsys)
|
||||
NULLIFY (atomic_kind_set, qs_kind_set, kind_section, my_cp_subsys)
|
||||
|
||||
be_silent = .FALSE.
|
||||
IF (PRESENT(silent)) be_silent = silent
|
||||
|
|
@ -105,37 +94,6 @@ CONTAINS
|
|||
CPABORT("qs_subsys_create: cp_subsys or root_section needed")
|
||||
END IF
|
||||
|
||||
! create cp_subsys%cell
|
||||
!TODO: moved to cp_subsys_create(), needs further disentanglement of cell_ref.
|
||||
![NB] subroutines qs_init() and qs_init_subsys() may pass cell and cell_ref to
|
||||
! qs_subsys_create() here, and two places where qs_init() is called are tricky:
|
||||
! 1. For QM/MM calculation, qmmm_env_create() passes "qm_cell_small" from
|
||||
! setup_qmmm_vars_qm() to qs_init() and subsequently to my_cell here;
|
||||
! 2. For BSSE calculation, eval_bsse_energy_low() calls create_small_subsys()
|
||||
! to create cp_subsys_type "subsys_loc" and then calls qs_init() with
|
||||
! subsys_loc, but create_small_subsys() does not set subsys_loc%cell.
|
||||
! If not for these, it would have been easy to set my_cell => my_cp_subsys%cell
|
||||
! and my_cell_ref => my_cp_subsys%cell_ref so as to avoid re-read the cell_section
|
||||
! when cell and cell_ref are not passed as input here.
|
||||
use_ref_cell = .FALSE.
|
||||
IF (PRESENT(cell)) THEN
|
||||
my_cell => cell
|
||||
IF (PRESENT(cell_ref)) THEN
|
||||
my_cell_ref => cell_ref
|
||||
use_ref_cell = .TRUE.
|
||||
ELSE
|
||||
CALL cell_create(my_cell_ref)
|
||||
CALL cell_clone(my_cell, my_cell_ref, tag="CELL_REF")
|
||||
END IF
|
||||
ELSE
|
||||
cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
|
||||
CALL read_cell(my_cell, my_cell_ref, use_ref_cell=use_ref_cell, &
|
||||
cell_section=cell_section, para_env=para_env)
|
||||
END IF
|
||||
CALL cp_subsys_set(my_cp_subsys, cell=my_cell)
|
||||
CALL write_cell(my_cell, subsys_section)
|
||||
CALL write_cell(my_cell_ref, subsys_section)
|
||||
|
||||
! setup qs_kinds
|
||||
CALL cp_subsys_get(my_cp_subsys, atomic_kind_set=atomic_kind_set)
|
||||
kind_section => section_vals_get_subs_vals(subsys_section, "KIND")
|
||||
|
|
@ -147,12 +105,10 @@ CONTAINS
|
|||
|
||||
CALL qs_subsys_set(subsys, &
|
||||
cp_subsys=my_cp_subsys, &
|
||||
cell_ref=my_cell_ref, &
|
||||
use_ref_cell=use_ref_cell, &
|
||||
cell_ref=my_cp_subsys%cell_ref, &
|
||||
use_ref_cell=my_cp_subsys%use_ref_cell, &
|
||||
qs_kind_set=qs_kind_set)
|
||||
|
||||
IF (.NOT. PRESENT(cell)) CALL cell_release(my_cell)
|
||||
IF (.NOT. PRESENT(cell_ref)) CALL cell_release(my_cell_ref)
|
||||
IF (.NOT. PRESENT(cp_subsys)) CALL cp_subsys_release(my_cp_subsys)
|
||||
|
||||
END SUBROUTINE qs_subsys_create
|
||||
|
|
|
|||
|
|
@ -152,17 +152,17 @@ CONTAINS
|
|||
|
||||
INTEGER :: handle, iw, iw2
|
||||
LOGICAL :: binary_coord_read, el_as_kind, explicit, &
|
||||
my_qmmm
|
||||
my_qmmm, use_ref_cell
|
||||
TYPE(cell_type), POINTER :: my_cell, my_cell_ref
|
||||
TYPE(cp_logger_type), POINTER :: logger
|
||||
TYPE(section_vals_type), POINTER :: cell_section, constraint_section, &
|
||||
topology_section
|
||||
TYPE(section_vals_type), POINTER :: cell_ref_section, cell_section, &
|
||||
constraint_section, topology_section
|
||||
TYPE(topology_parameters_type) :: topology
|
||||
|
||||
NULLIFY (logger)
|
||||
logger => cp_get_default_logger()
|
||||
CALL timeset(routineN, handle)
|
||||
NULLIFY (cell_section, constraint_section, topology_section)
|
||||
NULLIFY (cell_section, cell_ref_section, constraint_section, topology_section)
|
||||
|
||||
cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
|
||||
IF (use_motion_section) THEN
|
||||
|
|
@ -192,13 +192,17 @@ CONTAINS
|
|||
NULLIFY (my_cell, my_cell_ref)
|
||||
CALL read_cell(my_cell, my_cell_ref, cell_section=cell_section, &
|
||||
topology_section=topology_section, para_env=para_env)
|
||||
use_ref_cell = .FALSE.
|
||||
cell_ref_section => section_vals_get_subs_vals(cell_section, "CELL_REF")
|
||||
CALL section_vals_get(cell_ref_section, explicit=use_ref_cell)
|
||||
IF (.NOT. ASSOCIATED(topology%cell)) CALL cell_create(topology%cell)
|
||||
IF (.NOT. ASSOCIATED(topology%cell_ref)) CALL cell_create(topology%cell_ref)
|
||||
CALL cell_clone(my_cell, topology%cell)
|
||||
CALL cell_clone(my_cell_ref, topology%cell_ref)
|
||||
CALL setup_cell_muc(topology%cell_muc, topology%cell, subsys_section)
|
||||
IF (PRESENT(subsys)) THEN ! subsys is passed from cp_subsys_create
|
||||
CALL cp_subsys_set(subsys, cell=my_cell, cell_ref=my_cell_ref)
|
||||
CALL cp_subsys_set(subsys, cell=my_cell, cell_ref=my_cell_ref, &
|
||||
use_ref_cell=use_ref_cell)
|
||||
END IF
|
||||
CALL write_cell(my_cell, subsys_section, tag="CELL")
|
||||
CALL write_cell(my_cell_ref, subsys_section, tag="CELL_REF")
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue