Line data    Source code

       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2017 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             : 
       7             : MODULE m_make_forcetheo
       8             :   implicit none
       9             : 
      10             : contains
      11         160 :   subroutine make_forcetheo(forcetheo_data,cell,sym,atoms,forcetheo)
      12             :     use m_types
      13             :     USE m_types_forcetheo_extended
      14             :     TYPE(t_sym),      INTENT(IN)     :: sym
      15             :     TYPE(t_atoms),    INTENT(IN)     :: atoms
      16             :     TYPE(t_cell),     INTENT(IN)     :: cell
      17             :     TYPE(t_forcetheo_data),INTENT(IN):: forcetheo_data
      18             :     CLASS(t_forcetheo),ALLOCATABLE,INTENT(OUT):: forcetheo
      19             : 
      20             :     !Finish setup of forcetheorem
      21         160 :     SELECT CASE (forcetheo_data%mode)
      22             :     CASE(1)
      23           0 :        ALLOCATE(t_forcetheo_mae::forcetheo)
      24             :     CASE(2)
      25           0 :        ALLOCATE(t_forcetheo_dmi::forcetheo)
      26             :     CASE(3)
      27           0 :        ALLOCATE(t_forcetheo_jij::forcetheo)
      28             :     CASE(4)
      29           0 :        ALLOCATE(t_forcetheo_ssdisp::forcetheo)
      30             :     CASE default
      31         160 :        ALLOCATE(t_forcetheo::forcetheo)
      32         320 :        forcetheo=t_forcetheo()
      33             :     END SELECT
      34             : 
      35             :     SELECT TYPE(forcetheo)
      36             :     TYPE IS(t_forcetheo_mae)
      37           0 :        CALL forcetheo%init(forcetheo_data%theta,forcetheo_data%phi,cell,sym)
      38             :     TYPE IS(t_forcetheo_dmi)
      39           0 :        CALL forcetheo%init(forcetheo_data%qvec,forcetheo_data%theta,forcetheo_data%phi,forcetheo_data%ef,atoms%ntype)
      40             :     TYPE IS(t_forcetheo_jij)
      41           0 :        CALL forcetheo%init(forcetheo_data%qvec,forcetheo_data%theta(1),atoms)
      42             :     TYPE IS(t_forcetheo_ssdisp)
      43           0 :        CALL forcetheo%init(forcetheo_data%qvec)
      44             :     END SELECT
      45         160 :   end subroutine make_forcetheo
      46         160 : end MODULE m_make_forcetheo