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             : MODULE qs_gapw_densities
      10             :    USE atomic_kind_types,               ONLY: atomic_kind_type,&
      11             :                                               get_atomic_kind
      12             :    USE cp_control_types,                ONLY: dft_control_type,&
      13             :                                               gapw_control_type
      14             :    USE cp_log_handling,                 ONLY: cp_logger_get_default_io_unit
      15             :    USE kinds,                           ONLY: dp
      16             :    USE message_passing,                 ONLY: mp_para_env_type
      17             :    USE qs_charges_types,                ONLY: qs_charges_type
      18             :    USE qs_environment_types,            ONLY: get_qs_env,&
      19             :                                               qs_environment_type
      20             :    USE qs_kind_types,                   ONLY: get_qs_kind,&
      21             :                                               qs_kind_type
      22             :    USE qs_local_rho_types,              ONLY: local_rho_type
      23             :    USE qs_rho0_ggrid,                   ONLY: put_rho0_on_grid
      24             :    USE qs_rho0_methods,                 ONLY: calculate_rho0_atom
      25             :    USE qs_rho0_types,                   ONLY: rho0_atom_type,&
      26             :                                               rho0_mpole_type
      27             :    USE qs_rho_atom_methods,             ONLY: calculate_rho_atom
      28             :    USE qs_rho_atom_types,               ONLY: rho_atom_type
      29             : #include "./base/base_uses.f90"
      30             : 
      31             :    IMPLICIT NONE
      32             : 
      33             :    PRIVATE
      34             : 
      35             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_gapw_densities'
      36             : 
      37             :    PUBLIC :: prepare_gapw_den
      38             : 
      39             : CONTAINS
      40             : 
      41             : ! **************************************************************************************************
      42             : !> \brief ...
      43             : !> \param qs_env ...
      44             : !> \param local_rho_set ...
      45             : !> \param do_rho0 ...
      46             : !> \param kind_set_external can be provided to use different projectors/grids/basis than the default
      47             : ! **************************************************************************************************
      48       23078 :    SUBROUTINE prepare_gapw_den(qs_env, local_rho_set, do_rho0, kind_set_external)
      49             : 
      50             :       TYPE(qs_environment_type), POINTER                 :: qs_env
      51             :       TYPE(local_rho_type), OPTIONAL, POINTER            :: local_rho_set
      52             :       LOGICAL, INTENT(IN), OPTIONAL                      :: do_rho0
      53             :       TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
      54             :          POINTER                                         :: kind_set_external
      55             : 
      56             :       CHARACTER(len=*), PARAMETER                        :: routineN = 'prepare_gapw_den'
      57             : 
      58             :       INTEGER                                            :: handle, ikind, ispin, natom, nspins, &
      59             :                                                             output_unit
      60       23078 :       INTEGER, DIMENSION(:), POINTER                     :: atom_list
      61             :       LOGICAL                                            :: extern, my_do_rho0, paw_atom
      62             :       REAL(dp)                                           :: rho0_h_tot, tot_rs_int
      63       23078 :       REAL(dp), DIMENSION(:), POINTER                    :: rho1_h_tot, rho1_s_tot
      64       23078 :       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
      65             :       TYPE(dft_control_type), POINTER                    :: dft_control
      66             :       TYPE(gapw_control_type), POINTER                   :: gapw_control
      67             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      68             :       TYPE(qs_charges_type), POINTER                     :: qs_charges
      69       23078 :       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: my_kind_set
      70       23078 :       TYPE(rho0_atom_type), DIMENSION(:), POINTER        :: rho0_atom_set
      71             :       TYPE(rho0_mpole_type), POINTER                     :: rho0_mpole
      72       23078 :       TYPE(rho_atom_type), DIMENSION(:), POINTER         :: rho_atom_set
      73             : 
      74       23078 :       CALL timeset(routineN, handle)
      75             : 
      76       23078 :       NULLIFY (atomic_kind_set)
      77       23078 :       NULLIFY (my_kind_set)
      78       23078 :       NULLIFY (dft_control)
      79       23078 :       NULLIFY (gapw_control)
      80       23078 :       NULLIFY (para_env)
      81       23078 :       NULLIFY (atom_list)
      82       23078 :       NULLIFY (rho0_mpole)
      83       23078 :       NULLIFY (qs_charges)
      84       23078 :       NULLIFY (rho1_h_tot, rho1_s_tot)
      85       23078 :       NULLIFY (rho_atom_set)
      86       23078 :       NULLIFY (rho0_atom_set)
      87             : 
      88       23078 :       my_do_rho0 = .TRUE.
      89       23078 :       IF (PRESENT(do_rho0)) my_do_rho0 = do_rho0
      90             : 
      91       23078 :       output_unit = cp_logger_get_default_io_unit()
      92             : 
      93             :       CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
      94             :                       para_env=para_env, &
      95             :                       qs_charges=qs_charges, &
      96             :                       qs_kind_set=my_kind_set, &
      97             :                       atomic_kind_set=atomic_kind_set, &
      98             :                       rho0_mpole=rho0_mpole, &
      99             :                       rho_atom_set=rho_atom_set, &
     100       23078 :                       rho0_atom_set=rho0_atom_set)
     101             : 
     102       23078 :       gapw_control => dft_control%qs_control%gapw_control
     103             : 
     104       23078 :       IF (PRESENT(local_rho_set)) THEN
     105        6298 :          rho_atom_set => local_rho_set%rho_atom_set
     106        6298 :          IF (my_do_rho0) THEN
     107        2302 :             rho0_mpole => local_rho_set%rho0_mpole
     108        2302 :             rho0_atom_set => local_rho_set%rho0_atom_set
     109             :          END IF
     110             :       END IF
     111             : 
     112       23078 :       extern = .FALSE.
     113       23078 :       IF (PRESENT(kind_set_external)) THEN
     114        2800 :          CPASSERT(ASSOCIATED(kind_set_external))
     115        2800 :          my_kind_set => kind_set_external
     116        2800 :          extern = .TRUE.
     117             :       END IF
     118             : 
     119       23078 :       nspins = dft_control%nspins
     120             : 
     121       23078 :       rho0_h_tot = 0.0_dp
     122      115390 :       ALLOCATE (rho1_h_tot(1:nspins), rho1_s_tot(1:nspins))
     123       50390 :       rho1_h_tot = 0.0_dp
     124       50390 :       rho1_s_tot = 0.0_dp
     125             : 
     126       71124 :       DO ikind = 1, SIZE(atomic_kind_set)
     127       48046 :          CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
     128       48046 :          CALL get_qs_kind(my_kind_set(ikind), paw_atom=paw_atom)
     129             : 
     130             :          !Calculate rho1_h and rho1_s on the radial grids centered on the atomic position
     131       48046 :          IF (paw_atom) THEN
     132             :             CALL calculate_rho_atom(para_env, rho_atom_set, my_kind_set(ikind), &
     133       43966 :                                     atom_list, natom, nspins, rho1_h_tot, rho1_s_tot)
     134             :          END IF
     135             : 
     136             :          !Calculate rho0_h and rho0_s on the radial grids centered on the atomic position
     137       48046 :          IF (my_do_rho0) &
     138             :             CALL calculate_rho0_atom(gapw_control, rho_atom_set, rho0_atom_set, rho0_mpole, &
     139      103988 :                                      atom_list, natom, ikind, my_kind_set(ikind), rho0_h_tot)
     140             : 
     141             :       END DO
     142             : 
     143             :       !Do not mess with charges if using a non-default kind_set
     144       23078 :       IF (.NOT. extern) THEN
     145       67962 :          CALL para_env%sum(rho1_h_tot)
     146       67962 :          CALL para_env%sum(rho1_s_tot)
     147       44120 :          DO ispin = 1, nspins
     148       23842 :             qs_charges%total_rho1_hard(ispin) = -rho1_h_tot(ispin)
     149       44120 :             qs_charges%total_rho1_soft(ispin) = -rho1_s_tot(ispin)
     150             :          END DO
     151             : 
     152       20278 :          IF (my_do_rho0) THEN
     153       16196 :             rho0_mpole%total_rho0_h = -rho0_h_tot
     154             :             !Put the rho0_soft on the global grid
     155       16196 :             CALL put_rho0_on_grid(qs_env, rho0_mpole, tot_rs_int)
     156       16196 :             IF (ABS(rho0_h_tot) .GE. 1.0E-5_dp) THEN
     157       15178 :                IF (ABS(1.0_dp - ABS(tot_rs_int/rho0_h_tot)) .GT. 1.0E-3_dp) THEN
     158        1778 :                   IF (output_unit > 0) THEN
     159         889 :                      WRITE (output_unit, '(/,72("*"))')
     160             :                      WRITE (output_unit, '(T2,A,T66,1E20.8)') &
     161         889 :                         "WARNING: rho0 calculated on the local grid is  :", -rho0_h_tot, &
     162        1778 :                         "         rho0 calculated on the global grid is :", tot_rs_int
     163             :                      WRITE (output_unit, '(T2,A)') &
     164         889 :                         "         bad integration"
     165         889 :                      WRITE (output_unit, '(72("*"),/)')
     166             :                   END IF
     167             :                END IF
     168             :             END IF
     169       16196 :             qs_charges%total_rho0_soft_rspace = tot_rs_int
     170       16196 :             qs_charges%total_rho0_hard_lebedev = rho0_h_tot
     171             :          ELSE
     172        4082 :             qs_charges%total_rho0_hard_lebedev = 0.0_dp
     173             :          END IF
     174             :       END IF
     175             : 
     176       23078 :       DEALLOCATE (rho1_h_tot, rho1_s_tot)
     177             : 
     178       23078 :       CALL timestop(handle)
     179             : 
     180       23078 :    END SUBROUTINE prepare_gapw_den
     181             : 
     182             : END MODULE qs_gapw_densities