Line data    Source code

       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
       3             : ! This file is part of FLEUR and available as free software under the conditions
       4             : ! of the MIT license as expressed in the LICENSE file in more detail.
       5             : !--------------------------------------------------------------------------------
       6             : MODULE m_types_xcpot_data
       7             :    !This module contains the xcpot-type used for the in-build xc-implementations
       8             :    IMPLICIT NONE
       9             : 
      10             :    TYPE t_xcpot_data
      11             :       !in the pbe case (exchpbe.F) lots of test are made
      12             :       !in addition some constants are set
      13             :       !to speed up this code precalculate things in init
      14             :       LOGICAL             :: is_rpbe = .false. !Rpbe
      15             :       LOGICAL             :: is_wc = .false.
      16             :       LOGICAL             :: is_hse = .false. !hse,lhse,vhse
      17             :       REAL                :: uk, um
      18             :       !many logicals to determine xcpot
      19             :       LOGICAL             :: is_pbes = .false.!is pbe-sol
      20             :       LOGICAL             :: is_pbe0 = .false.
      21             :       LOGICAL             :: is_bh = .false.
      22             :       LOGICAL             :: is_mjw = .false.
      23             :       REAL                :: exchange_weight
      24             :       INTEGER             :: krla !relativistic corrections
      25             :    contains 
      26             :       procedure :: mpi_bc => t_xcpot_data_mpi_bc 
      27             :    END TYPE t_xcpot_data
      28             : contains 
      29             : 
      30           0 :    subroutine t_xcpot_data_mpi_bc(data, rank, mpi_comm) 
      31             :       use m_mpi_bc_tool
      32             :       implicit NONE
      33             :       class(t_xcpot_data), intent(inout) :: data 
      34             :       integer, intent(in) :: rank, mpi_comm
      35             : 
      36           0 :       CALL mpi_bc(data%is_rpbe, rank, mpi_comm)
      37           0 :       CALL mpi_bc(data%is_wc, rank, mpi_comm)
      38           0 :       CALL mpi_bc(data%is_hse, rank, mpi_comm)
      39           0 :       CALL mpi_bc(data%uk, rank, mpi_comm)
      40           0 :       CALL mpi_bc(data%um, rank, mpi_comm)
      41           0 :       CALL mpi_bc(data%is_pbes, rank, mpi_comm)
      42           0 :       CALL mpi_bc(data%is_pbe0, rank, mpi_comm)
      43           0 :       CALL mpi_bc(data%is_bh, rank, mpi_comm)
      44           0 :       CALL mpi_bc(data%is_mjw, rank, mpi_comm)
      45           0 :       CALL mpi_bc(data%exchange_weight, rank, mpi_comm)
      46           0 :       CALL mpi_bc(data%krla, rank, mpi_comm)
      47           0 :    end subroutine t_xcpot_data_mpi_bc
      48           0 : END MODULE m_types_xcpot_data