Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2023 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief Handles the type to compute averages during an MD
      10             : !> \author Teodoro Laino [tlaino] - 03.2008 - University of Zurich
      11             : ! **************************************************************************************************
      12             : MODULE averages_types
      13             :    USE cell_types,                      ONLY: cell_type
      14             :    USE colvar_utils,                    ONLY: get_clv_force,&
      15             :                                               number_of_colvar
      16             :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      17             :                                               cp_logger_type,&
      18             :                                               cp_to_string
      19             :    USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
      20             :                                               cp_print_key_unit_nr
      21             :    USE force_env_types,                 ONLY: force_env_type
      22             :    USE input_section_types,             ONLY: section_vals_get,&
      23             :                                               section_vals_get_subs_vals,&
      24             :                                               section_vals_remove_values,&
      25             :                                               section_vals_type,&
      26             :                                               section_vals_val_get
      27             :    USE kinds,                           ONLY: default_string_length,&
      28             :                                               dp
      29             :    USE md_ener_types,                   ONLY: md_ener_type
      30             :    USE virial_types,                    ONLY: virial_type
      31             : #include "../base/base_uses.f90"
      32             : 
      33             :    IMPLICIT NONE
      34             : 
      35             :    PRIVATE
      36             : 
      37             : ! **************************************************************************************************
      38             :    TYPE average_quantities_type
      39             :       INTEGER                                       :: ref_count, itimes_start
      40             :       LOGICAL                                       :: do_averages
      41             :       TYPE(section_vals_type), POINTER              :: averages_section
      42             :       ! Real Scalar Quantities
      43             :       REAL(KIND=dp)                                 :: avetemp, avepot, avekin, &
      44             :                                                        avevol, aveca, avecb, avecc
      45             :       REAL(KIND=dp)                                 :: avetemp_baro, avehugoniot, avecpu
      46             :       REAL(KIND=dp)                                 :: aveal, avebe, avega, avepress, &
      47             :                                                        avekinc, avetempc, avepxx
      48             :       REAL(KIND=dp)                                 :: avetemp_qm, avekin_qm, econs
      49             :       ! Virial
      50             :       TYPE(virial_type), POINTER                    :: virial
      51             :       ! Colvar
      52             :       REAL(KIND=dp), POINTER, DIMENSION(:)          :: avecolvar
      53             :       REAL(KIND=dp), POINTER, DIMENSION(:)          :: aveMmatrix
      54             :    END TYPE average_quantities_type
      55             : 
      56             : ! **************************************************************************************************
      57             :    INTERFACE get_averages
      58             :       MODULE PROCEDURE get_averages_rs, get_averages_rv, get_averages_rm
      59             :    END INTERFACE get_averages
      60             : 
      61             : ! *** Public subroutines and data types ***
      62             :    PUBLIC :: average_quantities_type, create_averages, release_averages, &
      63             :              retain_averages, compute_averages
      64             : 
      65             : ! *** Global parameters ***
      66             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'averages_types'
      67             : 
      68             : CONTAINS
      69             : 
      70             : ! **************************************************************************************************
      71             : !> \brief Creates averages environment
      72             : !> \param averages ...
      73             : !> \param averages_section ...
      74             : !> \param virial_avg ...
      75             : !> \param force_env ...
      76             : !> \author Teodoro Laino [tlaino] - 03.2008 - University of Zurich
      77             : ! **************************************************************************************************
      78        1749 :    SUBROUTINE create_averages(averages, averages_section, virial_avg, force_env)
      79             :       TYPE(average_quantities_type), POINTER             :: averages
      80             :       TYPE(section_vals_type), POINTER                   :: averages_section
      81             :       LOGICAL, INTENT(IN), OPTIONAL                      :: virial_avg
      82             :       TYPE(force_env_type), POINTER                      :: force_env
      83             : 
      84             :       INTEGER                                            :: i, nint
      85             :       LOGICAL                                            :: do_colvars
      86             : 
      87        1749 :       ALLOCATE (averages)
      88        1749 :       NULLIFY (averages%virial)
      89        1749 :       NULLIFY (averages%avecolvar)
      90        1749 :       NULLIFY (averages%aveMmatrix)
      91             :       ! Point to the averages section
      92        1749 :       averages%averages_section => averages_section
      93             :       ! Initialize averages
      94        1749 :       averages%ref_count = 1
      95        1749 :       averages%itimes_start = -1
      96        1749 :       averages%avetemp = 0.0_dp
      97        1749 :       averages%avepot = 0.0_dp
      98        1749 :       averages%avekin = 0.0_dp
      99        1749 :       averages%avevol = 0.0_dp
     100        1749 :       averages%aveca = 0.0_dp
     101        1749 :       averages%avecb = 0.0_dp
     102        1749 :       averages%avecc = 0.0_dp
     103        1749 :       averages%avetemp_baro = 0.0_dp
     104        1749 :       averages%avehugoniot = 0.0_dp
     105        1749 :       averages%avecpu = 0.0_dp
     106        1749 :       averages%aveal = 0.0_dp
     107        1749 :       averages%avebe = 0.0_dp
     108        1749 :       averages%avega = 0.0_dp
     109        1749 :       averages%avepress = 0.0_dp
     110        1749 :       averages%avekinc = 0.0_dp
     111        1749 :       averages%avetempc = 0.0_dp
     112        1749 :       averages%avepxx = 0.0_dp
     113        1749 :       averages%avetemp_qm = 0.0_dp
     114        1749 :       averages%avekin_qm = 0.0_dp
     115        1749 :       averages%econs = 0.0_dp
     116        1749 :       CALL section_vals_val_get(averages_section, "_SECTION_PARAMETERS_", l_val=averages%do_averages)
     117        1749 :       IF (averages%do_averages) THEN
     118             :          ! Setup Virial if requested
     119        1747 :          IF (PRESENT(virial_avg)) THEN
     120          20 :             IF (virial_avg) THEN
     121        4960 :                ALLOCATE (averages%virial)
     122             :             END IF
     123             :          END IF
     124        1747 :          CALL section_vals_val_get(averages_section, "AVERAGE_COLVAR", l_val=do_colvars)
     125             :          ! Total number of COLVARs
     126        1747 :          nint = 0
     127        1747 :          IF (do_colvars) nint = number_of_colvar(force_env)
     128        3496 :          ALLOCATE (averages%avecolvar(nint))
     129        3496 :          ALLOCATE (averages%aveMmatrix(nint*nint))
     130        1843 :          DO i = 1, nint
     131        1843 :             averages%avecolvar(i) = 0.0_dp
     132             :          END DO
     133        8102 :          DO i = 1, nint*nint
     134        6355 :             averages%aveMmatrix(i) = 0.0_dp
     135             :          END DO
     136             :       END IF
     137        1749 :    END SUBROUTINE create_averages
     138             : 
     139             : ! **************************************************************************************************
     140             : !> \brief retains the given averages env
     141             : !> \param averages ...
     142             : !> \author Teodoro Laino [tlaino] - 03.2008 - University of Zurich
     143             : ! **************************************************************************************************
     144          20 :    SUBROUTINE retain_averages(averages)
     145             :       TYPE(average_quantities_type), POINTER             :: averages
     146             : 
     147          20 :       CPASSERT(ASSOCIATED(averages))
     148          20 :       CPASSERT(averages%ref_count > 0)
     149          20 :       averages%ref_count = averages%ref_count + 1
     150          20 :    END SUBROUTINE retain_averages
     151             : 
     152             : ! **************************************************************************************************
     153             : !> \brief releases the given averages env
     154             : !> \param averages ...
     155             : !> \author Teodoro Laino [tlaino] - 03.2008 - University of Zurich
     156             : ! **************************************************************************************************
     157        1769 :    SUBROUTINE release_averages(averages)
     158             :       TYPE(average_quantities_type), POINTER             :: averages
     159             : 
     160             :       TYPE(section_vals_type), POINTER                   :: work_section
     161             : 
     162        1769 :       IF (ASSOCIATED(averages)) THEN
     163        1769 :          CPASSERT(averages%ref_count > 0)
     164        1769 :          averages%ref_count = averages%ref_count - 1
     165        1769 :          IF (averages%ref_count == 0) THEN
     166        1749 :             IF (ASSOCIATED(averages%virial)) DEALLOCATE (averages%virial)
     167        1749 :             IF (ASSOCIATED(averages%avecolvar)) THEN
     168        1747 :                DEALLOCATE (averages%avecolvar)
     169             :             END IF
     170        1749 :             IF (ASSOCIATED(averages%aveMmatrix)) THEN
     171        1747 :                DEALLOCATE (averages%aveMmatrix)
     172             :             END IF
     173             :             ! Removes restart values from the corresponding restart section..
     174        1749 :             work_section => section_vals_get_subs_vals(averages%averages_section, "RESTART_AVERAGES")
     175        1749 :             CALL section_vals_remove_values(work_section)
     176        1749 :             NULLIFY (averages%averages_section)
     177             :             !
     178        1749 :             DEALLOCATE (averages)
     179             :          END IF
     180             :       END IF
     181             : 
     182        1769 :    END SUBROUTINE release_averages
     183             : 
     184             : ! **************************************************************************************************
     185             : !> \brief computes the averages
     186             : !> \param averages ...
     187             : !> \param force_env ...
     188             : !> \param md_ener ...
     189             : !> \param cell ...
     190             : !> \param virial ...
     191             : !> \param pv_scalar ...
     192             : !> \param pv_xx ...
     193             : !> \param used_time ...
     194             : !> \param hugoniot ...
     195             : !> \param abc ...
     196             : !> \param cell_angle ...
     197             : !> \param nat ...
     198             : !> \param itimes ...
     199             : !> \param time ...
     200             : !> \param my_pos ...
     201             : !> \param my_act ...
     202             : !> \author Teodoro Laino [tlaino] - 03.2008 - University of Zurich
     203             : ! **************************************************************************************************
     204       79290 :    SUBROUTINE compute_averages(averages, force_env, md_ener, cell, virial, &
     205             :                                pv_scalar, pv_xx, used_time, hugoniot, abc, cell_angle, nat, itimes, &
     206             :                                time, my_pos, my_act)
     207             :       TYPE(average_quantities_type), POINTER             :: averages
     208             :       TYPE(force_env_type), POINTER                      :: force_env
     209             :       TYPE(md_ener_type), POINTER                        :: md_ener
     210             :       TYPE(cell_type), POINTER                           :: cell
     211             :       TYPE(virial_type), POINTER                         :: virial
     212             :       REAL(KIND=dp), INTENT(IN)                          :: pv_scalar, pv_xx
     213             :       REAL(KIND=dp), POINTER                             :: used_time
     214             :       REAL(KIND=dp), INTENT(IN)                          :: hugoniot
     215             :       REAL(KIND=dp), DIMENSION(3), INTENT(IN)            :: abc, cell_angle
     216             :       INTEGER, INTENT(IN)                                :: nat, itimes
     217             :       REAL(KIND=dp), INTENT(IN)                          :: time
     218             :       CHARACTER(LEN=default_string_length), INTENT(IN)   :: my_pos, my_act
     219             : 
     220             :       CHARACTER(len=*), PARAMETER                        :: routineN = 'compute_averages'
     221             : 
     222             :       CHARACTER(LEN=default_string_length)               :: ctmp
     223             :       INTEGER                                            :: delta_t, handle, i, nint, output_unit
     224             :       LOGICAL                                            :: restart_averages
     225             :       REAL(KIND=dp)                                      :: start_time
     226       39645 :       REAL(KIND=dp), DIMENSION(:), POINTER               :: cvalues, Mmatrix, tmp
     227             :       TYPE(cp_logger_type), POINTER                      :: logger
     228             :       TYPE(section_vals_type), POINTER                   :: restart_section
     229             : 
     230       39645 :       CALL timeset(routineN, handle)
     231             :       CALL section_vals_val_get(averages%averages_section, "ACQUISITION_START_TIME", &
     232       39645 :                                 r_val=start_time)
     233       39645 :       IF (averages%do_averages) THEN
     234       39625 :          NULLIFY (cvalues, Mmatrix, logger)
     235       39625 :          logger => cp_get_default_logger()
     236             :          ! Determine the nr. of internal colvar (if any/requested)
     237       39625 :          nint = 0
     238       39625 :          IF (ASSOCIATED(averages%avecolvar)) nint = SIZE(averages%avecolvar)
     239             : 
     240             :          ! Evaluate averages if we collected enough statistics (user defined)
     241       39625 :          IF (time >= start_time) THEN
     242             : 
     243             :             ! Handling properly the restart
     244       39611 :             IF (averages%itimes_start == -1) THEN
     245        1719 :                restart_section => section_vals_get_subs_vals(averages%averages_section, "RESTART_AVERAGES")
     246        1719 :                CALL section_vals_get(restart_section, explicit=restart_averages)
     247        1719 :                IF (restart_averages) THEN
     248         172 :                   CALL section_vals_val_get(restart_section, "ITIMES_START", i_val=averages%itimes_start)
     249         172 :                   CALL section_vals_val_get(restart_section, "AVECPU", r_val=averages%avecpu)
     250         172 :                   CALL section_vals_val_get(restart_section, "AVEHUGONIOT", r_val=averages%avehugoniot)
     251         172 :                   CALL section_vals_val_get(restart_section, "AVETEMP_BARO", r_val=averages%avetemp_baro)
     252         172 :                   CALL section_vals_val_get(restart_section, "AVEPOT", r_val=averages%avepot)
     253         172 :                   CALL section_vals_val_get(restart_section, "AVEKIN", r_val=averages%avekin)
     254         172 :                   CALL section_vals_val_get(restart_section, "AVETEMP", r_val=averages%avetemp)
     255         172 :                   CALL section_vals_val_get(restart_section, "AVEKIN_QM", r_val=averages%avekin_qm)
     256         172 :                   CALL section_vals_val_get(restart_section, "AVETEMP_QM", r_val=averages%avetemp_qm)
     257         172 :                   CALL section_vals_val_get(restart_section, "AVEVOL", r_val=averages%avevol)
     258         172 :                   CALL section_vals_val_get(restart_section, "AVECELL_A", r_val=averages%aveca)
     259         172 :                   CALL section_vals_val_get(restart_section, "AVECELL_B", r_val=averages%avecb)
     260         172 :                   CALL section_vals_val_get(restart_section, "AVECELL_C", r_val=averages%avecc)
     261         172 :                   CALL section_vals_val_get(restart_section, "AVEALPHA", r_val=averages%aveal)
     262         172 :                   CALL section_vals_val_get(restart_section, "AVEBETA", r_val=averages%avebe)
     263         172 :                   CALL section_vals_val_get(restart_section, "AVEGAMMA", r_val=averages%avega)
     264         172 :                   CALL section_vals_val_get(restart_section, "AVE_ECONS", r_val=averages%econs)
     265             :                   ! Virial
     266         172 :                   IF (virial%pv_availability) THEN
     267          76 :                      CALL section_vals_val_get(restart_section, "AVE_PRESS", r_val=averages%avepress)
     268          76 :                      CALL section_vals_val_get(restart_section, "AVE_PXX", r_val=averages%avepxx)
     269          76 :                      IF (ASSOCIATED(averages%virial)) THEN
     270           0 :                         CALL section_vals_val_get(restart_section, "AVE_PV_TOT", r_vals=tmp)
     271           0 :                         averages%virial%pv_total = RESHAPE(tmp, (/3, 3/))
     272           0 :                         CALL section_vals_val_get(restart_section, "AVE_PV_VIR", r_vals=tmp)
     273           0 :                         averages%virial%pv_virial = RESHAPE(tmp, (/3, 3/))
     274           0 :                         CALL section_vals_val_get(restart_section, "AVE_PV_KIN", r_vals=tmp)
     275           0 :                         averages%virial%pv_kinetic = RESHAPE(tmp, (/3, 3/))
     276           0 :                         CALL section_vals_val_get(restart_section, "AVE_PV_CNSTR", r_vals=tmp)
     277           0 :                         averages%virial%pv_constraint = RESHAPE(tmp, (/3, 3/))
     278           0 :                         CALL section_vals_val_get(restart_section, "AVE_PV_XC", r_vals=tmp)
     279           0 :                         averages%virial%pv_xc = RESHAPE(tmp, (/3, 3/))
     280           0 :                         CALL section_vals_val_get(restart_section, "AVE_PV_FOCK_4C", r_vals=tmp)
     281           0 :                         averages%virial%pv_fock_4c = RESHAPE(tmp, (/3, 3/))
     282             :                      END IF
     283             :                   END IF
     284             :                   ! Colvars
     285         172 :                   IF (nint > 0) THEN
     286           0 :                      CALL section_vals_val_get(restart_section, "AVE_COLVARS", r_vals=cvalues)
     287           0 :                      CALL section_vals_val_get(restart_section, "AVE_MMATRIX", r_vals=Mmatrix)
     288           0 :                      CPASSERT(nint == SIZE(cvalues))
     289           0 :                      CPASSERT(nint*nint == SIZE(Mmatrix))
     290           0 :                      averages%avecolvar = cvalues
     291           0 :                      averages%aveMmatrix = Mmatrix
     292             :                   END IF
     293             :                ELSE
     294        1547 :                   averages%itimes_start = itimes
     295             :                END IF
     296             :             END IF
     297       39611 :             delta_t = itimes - averages%itimes_start + 1
     298             : 
     299             :             ! Perform averages
     300        1553 :             SELECT CASE (delta_t)
     301             :             CASE (1)
     302        1553 :                averages%avecpu = used_time
     303        1553 :                averages%avehugoniot = hugoniot
     304        1553 :                averages%avetemp_baro = md_ener%temp_baro
     305        1553 :                averages%avepot = md_ener%epot
     306        1553 :                averages%avekin = md_ener%ekin
     307        1553 :                averages%avetemp = md_ener%temp_part
     308        1553 :                averages%avekin_qm = md_ener%ekin_qm
     309        1553 :                averages%avetemp_qm = md_ener%temp_qm
     310        1553 :                averages%avevol = cell%deth
     311        1553 :                averages%aveca = abc(1)
     312        1553 :                averages%avecb = abc(2)
     313        1553 :                averages%avecc = abc(3)
     314        1553 :                averages%aveal = cell_angle(3)
     315        1553 :                averages%avebe = cell_angle(2)
     316        1553 :                averages%avega = cell_angle(1)
     317        1553 :                averages%econs = 0._dp
     318             :                ! Virial
     319        1553 :                IF (virial%pv_availability) THEN
     320         212 :                   averages%avepress = pv_scalar
     321         212 :                   averages%avepxx = pv_xx
     322         212 :                   IF (ASSOCIATED(averages%virial)) THEN
     323         520 :                      averages%virial%pv_total = virial%pv_total
     324         520 :                      averages%virial%pv_virial = virial%pv_virial
     325         520 :                      averages%virial%pv_kinetic = virial%pv_kinetic
     326         520 :                      averages%virial%pv_constraint = virial%pv_constraint
     327         520 :                      averages%virial%pv_xc = virial%pv_xc
     328         520 :                      averages%virial%pv_fock_4c = virial%pv_fock_4c
     329             :                   END IF
     330             :                END IF
     331             :                ! Colvars
     332        1553 :                IF (nint > 0) THEN
     333             :                   CALL get_clv_force(force_env, nsize_xyz=nat*3, nsize_int=nint, &
     334           2 :                                      cvalues=averages%avecolvar, Mmatrix=averages%aveMmatrix)
     335             :                END IF
     336             :             CASE DEFAULT
     337       38058 :                CALL get_averages(averages%avecpu, used_time, delta_t)
     338       38058 :                CALL get_averages(averages%avehugoniot, hugoniot, delta_t)
     339       38058 :                CALL get_averages(averages%avetemp_baro, md_ener%temp_baro, delta_t)
     340       38058 :                CALL get_averages(averages%avepot, md_ener%epot, delta_t)
     341       38058 :                CALL get_averages(averages%avekin, md_ener%ekin, delta_t)
     342       38058 :                CALL get_averages(averages%avetemp, md_ener%temp_part, delta_t)
     343       38058 :                CALL get_averages(averages%avekin_qm, md_ener%ekin_qm, delta_t)
     344       38058 :                CALL get_averages(averages%avetemp_qm, md_ener%temp_qm, delta_t)
     345       38058 :                CALL get_averages(averages%avevol, cell%deth, delta_t)
     346       38058 :                CALL get_averages(averages%aveca, abc(1), delta_t)
     347       38058 :                CALL get_averages(averages%avecb, abc(2), delta_t)
     348       38058 :                CALL get_averages(averages%avecc, abc(3), delta_t)
     349       38058 :                CALL get_averages(averages%aveal, cell_angle(3), delta_t)
     350       38058 :                CALL get_averages(averages%avebe, cell_angle(2), delta_t)
     351       38058 :                CALL get_averages(averages%avega, cell_angle(1), delta_t)
     352       38058 :                CALL get_averages(averages%econs, md_ener%delta_cons, delta_t)
     353             :                ! Virial
     354       38058 :                IF (virial%pv_availability) THEN
     355        3820 :                   CALL get_averages(averages%avepress, pv_scalar, delta_t)
     356        3820 :                   CALL get_averages(averages%avepxx, pv_xx, delta_t)
     357        3820 :                   IF (ASSOCIATED(averages%virial)) THEN
     358         180 :                      CALL get_averages(averages%virial%pv_total, virial%pv_total, delta_t)
     359         180 :                      CALL get_averages(averages%virial%pv_virial, virial%pv_virial, delta_t)
     360         180 :                      CALL get_averages(averages%virial%pv_kinetic, virial%pv_kinetic, delta_t)
     361         180 :                      CALL get_averages(averages%virial%pv_constraint, virial%pv_constraint, delta_t)
     362         180 :                      CALL get_averages(averages%virial%pv_xc, virial%pv_xc, delta_t)
     363         180 :                      CALL get_averages(averages%virial%pv_fock_4c, virial%pv_fock_4c, delta_t)
     364             :                   END IF
     365             :                END IF
     366             :                ! Colvars
     367       77669 :                IF (nint > 0) THEN
     368          72 :                   ALLOCATE (cvalues(nint))
     369          72 :                   ALLOCATE (Mmatrix(nint*nint))
     370             :                   CALL get_clv_force(force_env, nsize_xyz=nat*3, nsize_int=nint, cvalues=cvalues, &
     371          24 :                                      Mmatrix=Mmatrix)
     372          24 :                   CALL get_averages(averages%avecolvar, cvalues, delta_t)
     373          24 :                   CALL get_averages(averages%aveMmatrix, Mmatrix, delta_t)
     374          24 :                   DEALLOCATE (cvalues)
     375          24 :                   DEALLOCATE (Mmatrix)
     376             :                END IF
     377             :             END SELECT
     378             :          END IF
     379             : 
     380             :          ! Possibly print averages
     381             :          output_unit = cp_print_key_unit_nr(logger, averages%averages_section, "PRINT_AVERAGES", &
     382       39625 :                                             extension=".avg", file_position=my_pos, file_action=my_act)
     383       39625 :          IF (output_unit > 0) THEN
     384             :             WRITE (output_unit, FMT='(A15,1X,"=",1X,G15.9,"   NSTEP #",I15)') &
     385           4 :                "AVECPU", averages%avecpu, itimes, &
     386           4 :                "AVEHUGONIOT", averages%avehugoniot, itimes, &
     387           4 :                "AVETEMP_BARO", averages%avetemp_baro, itimes, &
     388           4 :                "AVEPOT", averages%avepot, itimes, &
     389           4 :                "AVEKIN", averages%avekin, itimes, &
     390           4 :                "AVETEMP", averages%avetemp, itimes, &
     391           4 :                "AVEKIN_QM", averages%avekin_qm, itimes, &
     392           4 :                "AVETEMP_QM", averages%avetemp_qm, itimes, &
     393           4 :                "AVEVOL", averages%avevol, itimes, &
     394           4 :                "AVECELL_A", averages%aveca, itimes, &
     395           4 :                "AVECELL_B", averages%avecb, itimes, &
     396           4 :                "AVECELL_C", averages%avecc, itimes, &
     397           4 :                "AVEALPHA", averages%aveal, itimes, &
     398           4 :                "AVEBETA", averages%avebe, itimes, &
     399           4 :                "AVEGAMMA", averages%avega, itimes, &
     400           8 :                "AVE_ECONS", averages%econs, itimes
     401             :             ! Print the virial
     402           4 :             IF (virial%pv_availability) THEN
     403             :                WRITE (output_unit, FMT='(A15,1X,"=",1X,G15.9,"   NSTEP #",I15)') &
     404           0 :                   "AVE_PRESS", averages%avepress, itimes, &
     405           0 :                   "AVE_PXX", averages%avepxx, itimes
     406           0 :                IF (ASSOCIATED(averages%virial)) THEN
     407             :                   WRITE (output_unit, FMT='(A15,1X,"=",1X,G15.9,"   NSTEP #",I15)') &
     408           0 :                      "AVE_PV_TOT", averages%virial%pv_total, itimes, &
     409           0 :                      "AVE_PV_VIR", averages%virial%pv_virial, itimes, &
     410           0 :                      "AVE_PV_KIN", averages%virial%pv_kinetic, itimes, &
     411           0 :                      "AVE_PV_CNSTR", averages%virial%pv_constraint, itimes, &
     412           0 :                      "AVE_PV_XC", averages%virial%pv_xc, itimes, &
     413           0 :                      "AVE_PV_FOCK_4C", averages%virial%pv_fock_4c, itimes
     414             :                END IF
     415             :             END IF
     416         196 :             DO i = 1, nint
     417         192 :                ctmp = cp_to_string(i)
     418             :                WRITE (output_unit, FMT='(A15,1X,"=",1X,G15.9,"   NSTEP #",I15)') &
     419         196 :                   TRIM("AVE_CV-"//ADJUSTL(ctmp)), averages%avecolvar(i), itimes
     420             :             END DO
     421           4 :             WRITE (output_unit, FMT='(/)')
     422             :          END IF
     423             :          CALL cp_print_key_finished_output(output_unit, logger, averages%averages_section, &
     424       39625 :                                            "PRINT_AVERAGES")
     425             :       END IF
     426       39645 :       CALL timestop(handle)
     427       39645 :    END SUBROUTINE compute_averages
     428             : 
     429             : ! **************************************************************************************************
     430             : !> \brief computes the averages - low level for REAL
     431             : !> \param avg ...
     432             : !> \param add ...
     433             : !> \param delta_t ...
     434             : !> \author Teodoro Laino [tlaino] - 03.2008 - University of Zurich
     435             : ! **************************************************************************************************
     436      616568 :    SUBROUTINE get_averages_rs(avg, add, delta_t)
     437             :       REAL(KIND=dp), INTENT(INOUT)                       :: avg
     438             :       REAL(KIND=dp), INTENT(IN)                          :: add
     439             :       INTEGER, INTENT(IN)                                :: delta_t
     440             : 
     441      616568 :       avg = (avg*REAL(delta_t - 1, dp) + add)/REAL(delta_t, dp)
     442      616568 :    END SUBROUTINE get_averages_rs
     443             : 
     444             : ! **************************************************************************************************
     445             : !> \brief computes the averages - low level for REAL vector
     446             : !> \param avg ...
     447             : !> \param add ...
     448             : !> \param delta_t ...
     449             : !> \author Teodoro Laino [tlaino] - 10.2008 - University of Zurich
     450             : ! **************************************************************************************************
     451          48 :    SUBROUTINE get_averages_rv(avg, add, delta_t)
     452             :       REAL(KIND=dp), DIMENSION(:), INTENT(INOUT)         :: avg
     453             :       REAL(KIND=dp), DIMENSION(:), INTENT(IN)            :: add
     454             :       INTEGER, INTENT(IN)                                :: delta_t
     455             : 
     456             :       INTEGER                                            :: i
     457             :       LOGICAL                                            :: check
     458             : 
     459          48 :       check = SIZE(avg) == SIZE(add)
     460          48 :       CPASSERT(check)
     461       56496 :       DO i = 1, SIZE(avg)
     462       56496 :          avg(i) = (avg(i)*REAL(delta_t - 1, dp) + add(i))/REAL(delta_t, dp)
     463             :       END DO
     464          48 :    END SUBROUTINE get_averages_rv
     465             : 
     466             : ! **************************************************************************************************
     467             : !> \brief computes the averages - low level for REAL matrix
     468             : !> \param avg ...
     469             : !> \param add ...
     470             : !> \param delta_t ...
     471             : !> \author Teodoro Laino [tlaino] - 10.2008 - University of Zurich
     472             : ! **************************************************************************************************
     473        1080 :    SUBROUTINE get_averages_rm(avg, add, delta_t)
     474             :       REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT)      :: avg
     475             :       REAL(KIND=dp), DIMENSION(:, :), INTENT(IN)         :: add
     476             :       INTEGER, INTENT(IN)                                :: delta_t
     477             : 
     478             :       INTEGER                                            :: i, j
     479             :       LOGICAL                                            :: check
     480             : 
     481        1080 :       check = SIZE(avg, 1) == SIZE(add, 1)
     482        1080 :       CPASSERT(check)
     483        1080 :       check = SIZE(avg, 2) == SIZE(add, 2)
     484        1080 :       CPASSERT(check)
     485        4320 :       DO i = 1, SIZE(avg, 2)
     486       14040 :          DO j = 1, SIZE(avg, 1)
     487       12960 :             avg(j, i) = (avg(j, i)*REAL(delta_t - 1, dp) + add(j, i))/REAL(delta_t, dp)
     488             :          END DO
     489             :       END DO
     490        1080 :    END SUBROUTINE get_averages_rm
     491             : 
     492           0 : END MODULE averages_types