LCOV - code coverage report
Current view: top level - src - pwdft_environment.F (source / functions) Hit Total Coverage
Test: CP2K Regtests (git:58e3e09) Lines: 71 75 94.7 %
Date: 2024-03-29 07:50:05 Functions: 2 2 100.0 %

          Line data    Source code
       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief Methods and functions on the PWDFT environment
      10             : !> \par History
      11             : !>      07.2018 initial create
      12             : !> \author JHU
      13             : ! **************************************************************************************************
      14             : MODULE pwdft_environment
      15             :    USE atomic_kind_types,               ONLY: atomic_kind_type
      16             :    USE cell_types,                      ONLY: cell_type
      17             :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      18             :                                               cp_logger_get_default_io_unit,&
      19             :                                               cp_logger_type
      20             :    USE cp_symmetry,                     ONLY: write_symmetry
      21             :    USE distribution_1d_types,           ONLY: distribution_1d_release,&
      22             :                                               distribution_1d_type
      23             :    USE distribution_methods,            ONLY: distribute_molecules_1d
      24             :    USE header,                          ONLY: sirius_header
      25             :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      26             :                                               section_vals_type
      27             :    USE kinds,                           ONLY: dp
      28             :    USE machine,                         ONLY: m_flush
      29             :    USE message_passing,                 ONLY: mp_para_env_type
      30             :    USE molecule_kind_types,             ONLY: molecule_kind_type
      31             :    USE molecule_types,                  ONLY: molecule_type
      32             :    USE particle_methods,                ONLY: write_particle_distances,&
      33             :                                               write_qs_particle_coordinates,&
      34             :                                               write_structure_data
      35             :    USE particle_types,                  ONLY: particle_type
      36             :    USE pwdft_environment_types,         ONLY: pwdft_env_get,&
      37             :                                               pwdft_env_set,&
      38             :                                               pwdft_environment_type
      39             :    USE qs_energy_types,                 ONLY: allocate_qs_energy,&
      40             :                                               qs_energy_type
      41             :    USE qs_kind_types,                   ONLY: qs_kind_type,&
      42             :                                               write_qs_kind_set
      43             :    USE qs_subsys_methods,               ONLY: qs_subsys_create
      44             :    USE qs_subsys_types,                 ONLY: qs_subsys_get,&
      45             :                                               qs_subsys_set,&
      46             :                                               qs_subsys_type
      47             :    USE sirius_interface,                ONLY: cp_sirius_create_env,&
      48             :                                               cp_sirius_energy_force,&
      49             :                                               cp_sirius_update_context
      50             :    USE virial_types,                    ONLY: virial_type
      51             : #include "./base/base_uses.f90"
      52             : 
      53             :    IMPLICIT NONE
      54             : 
      55             :    PRIVATE
      56             : 
      57             : ! *** Global parameters ***
      58             : 
      59             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pwdft_environment'
      60             : 
      61             : ! *** Public subroutines ***
      62             : 
      63             :    PUBLIC :: pwdft_init, pwdft_calc_energy_force
      64             : 
      65             : CONTAINS
      66             : 
      67             : ! **************************************************************************************************
      68             : !> \brief Initialize the pwdft environment
      69             : !> \param pwdft_env The pwdft environment to retain
      70             : !> \param root_section ...
      71             : !> \param para_env ...
      72             : !> \param force_env_section ...
      73             : !> \param subsys_section ...
      74             : !> \param use_motion_section ...
      75             : !> \par History
      76             : !>      03.2018 initial create
      77             : !> \author JHU
      78             : ! **************************************************************************************************
      79          14 :    SUBROUTINE pwdft_init(pwdft_env, root_section, para_env, force_env_section, subsys_section, &
      80             :                          use_motion_section)
      81             :       TYPE(pwdft_environment_type), POINTER              :: pwdft_env
      82             :       TYPE(section_vals_type), POINTER                   :: root_section
      83             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      84             :       TYPE(section_vals_type), POINTER                   :: force_env_section, subsys_section
      85             :       LOGICAL, INTENT(IN)                                :: use_motion_section
      86             : 
      87             :       CHARACTER(len=*), PARAMETER                        :: routineN = 'pwdft_init'
      88             : 
      89             :       INTEGER                                            :: handle, iw, natom
      90             :       LOGICAL                                            :: use_ref_cell
      91          14 :       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      92             :       TYPE(cell_type), POINTER                           :: my_cell, my_cell_ref
      93             :       TYPE(cp_logger_type), POINTER                      :: logger
      94             :       TYPE(distribution_1d_type), POINTER                :: local_molecules, local_particles
      95          14 :       TYPE(molecule_kind_type), DIMENSION(:), POINTER    :: molecule_kind_set
      96          14 :       TYPE(molecule_type), DIMENSION(:), POINTER         :: molecule_set
      97          14 :       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
      98             :       TYPE(qs_energy_type), POINTER                      :: energy
      99          14 :       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
     100             :       TYPE(qs_subsys_type), POINTER                      :: qs_subsys
     101             :       TYPE(section_vals_type), POINTER                   :: pwdft_section, xc_section
     102             : 
     103          14 :       CALL timeset(routineN, handle)
     104             : 
     105          14 :       CPASSERT(ASSOCIATED(pwdft_env))
     106          14 :       CPASSERT(ASSOCIATED(force_env_section))
     107             : 
     108          14 :       IF (.NOT. ASSOCIATED(subsys_section)) THEN
     109           0 :          subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
     110             :       END IF
     111          14 :       pwdft_section => section_vals_get_subs_vals(force_env_section, "PW_DFT")
     112             : 
     113             :       ! retrieve the functionals parameters
     114          14 :       xc_section => section_vals_get_subs_vals(force_env_section, "DFT%XC%XC_FUNCTIONAL")
     115             : 
     116             :       CALL pwdft_env_set(pwdft_env=pwdft_env, pwdft_input=pwdft_section, &
     117          14 :                          force_env_input=force_env_section, xc_input=xc_section)
     118             : 
     119             :       ! parallel environment
     120          14 :       CALL pwdft_env_set(pwdft_env=pwdft_env, para_env=para_env)
     121             : 
     122             :       NULLIFY (qs_subsys)
     123          56 :       ALLOCATE (qs_subsys)
     124             :       CALL qs_subsys_create(qs_subsys, para_env, &
     125             :                             force_env_section=force_env_section, &
     126             :                             subsys_section=subsys_section, &
     127             :                             use_motion_section=use_motion_section, &
     128          14 :                             root_section=root_section)
     129             : 
     130             :       ! Distribute molecules and atoms
     131          14 :       NULLIFY (local_molecules)
     132          14 :       NULLIFY (local_particles)
     133             :       CALL qs_subsys_get(qs_subsys, particle_set=particle_set, &
     134             :                          atomic_kind_set=atomic_kind_set, &
     135             :                          molecule_set=molecule_set, &
     136          14 :                          molecule_kind_set=molecule_kind_set)
     137             : 
     138             :       CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
     139             :                                    particle_set=particle_set, &
     140             :                                    local_particles=local_particles, &
     141             :                                    molecule_kind_set=molecule_kind_set, &
     142             :                                    molecule_set=molecule_set, &
     143             :                                    local_molecules=local_molecules, &
     144          14 :                                    force_env_section=force_env_section)
     145             : 
     146             :       CALL qs_subsys_set(qs_subsys, local_molecules=local_molecules, &
     147          14 :                          local_particles=local_particles)
     148          14 :       CALL distribution_1d_release(local_particles)
     149          14 :       CALL distribution_1d_release(local_molecules)
     150             : 
     151          14 :       CALL pwdft_env_set(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
     152             : 
     153          14 :       CALL qs_subsys_get(qs_subsys, cell=my_cell, cell_ref=my_cell_ref, use_ref_cell=use_ref_cell)
     154             : 
     155          14 :       NULLIFY (logger)
     156          14 :       logger => cp_get_default_logger()
     157          14 :       iw = cp_logger_get_default_io_unit(logger)
     158          14 :       CALL sirius_header(iw)
     159             : 
     160          14 :       NULLIFY (energy)
     161          14 :       CALL allocate_qs_energy(energy)
     162          14 :       CALL qs_subsys_set(qs_subsys, energy=energy)
     163             : 
     164             :       CALL qs_subsys_get(qs_subsys, particle_set=particle_set, &
     165             :                          qs_kind_set=qs_kind_set, &
     166             :                          atomic_kind_set=atomic_kind_set, &
     167             :                          molecule_set=molecule_set, &
     168          14 :                          molecule_kind_set=molecule_kind_set)
     169             : 
     170             :       ! init energy, force, stress arrays
     171          14 :       CALL qs_subsys_get(qs_subsys, natom=natom)
     172          14 :       ALLOCATE (pwdft_env%energy)
     173          42 :       ALLOCATE (pwdft_env%forces(natom, 3))
     174         146 :       pwdft_env%forces(1:natom, 1:3) = 0.0_dp
     175         182 :       pwdft_env%stress(1:3, 1:3) = 0.0_dp
     176             : 
     177             :       ! Print the atomic kind set
     178          14 :       CALL write_qs_kind_set(qs_kind_set, subsys_section)
     179             :       ! Print the atomic coordinates
     180          14 :       CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="PWDFT/SIRIUS")
     181             :       ! Print the interatomic distances
     182          14 :       CALL write_particle_distances(particle_set, my_cell, subsys_section)
     183             :       ! Print the requested structure data
     184          14 :       CALL write_structure_data(particle_set, my_cell, subsys_section)
     185             :       ! Print symmetry information
     186          14 :       CALL write_symmetry(particle_set, my_cell, subsys_section)
     187             : 
     188             :       ! Sirius initialization
     189          14 :       CALL cp_sirius_create_env(pwdft_env)
     190             : 
     191          14 :       IF (iw > 0) THEN
     192           7 :          WRITE (iw, '(A)') "SIRIUS| INIT: FINISHED"
     193             :       END IF
     194          14 :       IF (iw > 0) CALL m_flush(iw)
     195             : 
     196          14 :       CALL timestop(handle)
     197             : 
     198          28 :    END SUBROUTINE pwdft_init
     199             : 
     200             : ! **************************************************************************************************
     201             : !> \brief Calculate energy and forces within the PWDFT/SIRIUS code
     202             : !> \param pwdft_env The pwdft environment to retain
     203             : !> \param calculate_forces ...
     204             : !> \param calculate_stress ...
     205             : !> \par History
     206             : !>      03.2018 initial create
     207             : !> \author JHU
     208             : ! **************************************************************************************************
     209          14 :    SUBROUTINE pwdft_calc_energy_force(pwdft_env, calculate_forces, calculate_stress)
     210             :       TYPE(pwdft_environment_type), POINTER              :: pwdft_env
     211             :       LOGICAL, INTENT(IN)                                :: calculate_forces, calculate_stress
     212             : 
     213             :       CHARACTER(len=*), PARAMETER :: routineN = 'pwdft_calc_energy_force'
     214             : 
     215             :       INTEGER                                            :: handle, iatom, iw, natom
     216             :       REAL(KIND=dp), DIMENSION(1:3, 1:3)                 :: stress
     217          14 :       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: force
     218             :       TYPE(cell_type), POINTER                           :: my_cell
     219             :       TYPE(cp_logger_type), POINTER                      :: logger
     220          14 :       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
     221             :       TYPE(qs_subsys_type), POINTER                      :: qs_subsys
     222             :       TYPE(virial_type), POINTER                         :: virial
     223             : 
     224          14 :       CALL timeset(routineN, handle)
     225             : 
     226          14 :       CPASSERT(ASSOCIATED(pwdft_env))
     227             : 
     228          14 :       NULLIFY (logger)
     229          14 :       logger => cp_get_default_logger()
     230          14 :       iw = cp_logger_get_default_io_unit(logger)
     231             : 
     232             :       ! update context for new positions/cell
     233             :       ! Sirius initialization
     234          14 :       CALL cp_sirius_update_context(pwdft_env)
     235          14 :       IF (iw > 0) THEN
     236           7 :          WRITE (iw, '(A)') "SIRIUS| UPDATE CONTEXT : FINISHED"
     237             :       END IF
     238          14 :       IF (iw > 0) CALL m_flush(iw)
     239             : 
     240             :       ! calculate energy and forces/stress
     241          14 :       CALL cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress)
     242             : 
     243          14 :       IF (calculate_forces) THEN
     244          10 :          CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
     245          10 :          CALL pwdft_env_get(pwdft_env=pwdft_env, forces=force)
     246          10 :          CALL qs_subsys_get(qs_subsys, particle_set=particle_set, natom=natom)
     247          36 :          DO iatom = 1, natom
     248         218 :             particle_set(iatom)%f(1:3) = -force(iatom, 1:3)
     249             :          END DO
     250             :       END IF
     251             : 
     252          14 :       IF (calculate_stress) THEN
     253             :          ! i need to retrieve the volume of the unit cell for the stress tensor
     254           0 :          CALL qs_subsys_get(qs_subsys, cell=my_cell, virial=virial)
     255           0 :          CALL pwdft_env_get(pwdft_env=pwdft_env, stress=stress)
     256           0 :          virial%pv_virial(1:3, 1:3) = -stress(1:3, 1:3)*my_cell%deth
     257             :       END IF
     258             : 
     259          14 :       CALL timestop(handle)
     260             : 
     261          14 :    END SUBROUTINE pwdft_calc_energy_force
     262             : END MODULE pwdft_environment

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