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_sphhar
       8             : CONTAINS
       9         160 :   SUBROUTINE make_sphhar(l_write,atoms,sphhar,sym,cell )
      10             :     USE m_types_setup
      11             :     USE m_localsym
      12             :      
      13             :     LOGICAL,INTENT(IN) :: l_write
      14             :     TYPE(t_atoms),INTENT(inout)::atoms
      15             :     TYPE(t_sphhar),INTENT(inout)::sphhar
      16             :     TYPE(t_cell),INTENT(in)::cell
      17             :     TYPE(t_sym),INTENT(inout)::sym
      18             :      
      19             : 
      20             : 
      21             : 
      22             :     INTEGER :: ii,i,j
      23             :     INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
      24             : 
      25             :     ! Dimensioning of lattice harmonics
      26             : 
      27         160 :     ALLOCATE(sphhar%clnu(1,1,1),sphhar%nlh(1),sphhar%llh(1,1),sphhar%nmem(1,1),sphhar%mlh(1,1,1))
      28         160 :     sphhar%ntypsd = 0
      29             :        CALL local_sym(l_write,atoms%lmaxd,atoms%lmax,sym%nop,sym%mrot,sym%tau,&
      30             :             atoms%nat,atoms%ntype,atoms%neq,cell%amat,cell%bmat,&
      31             :             atoms%taual,sphhar%nlhd,sphhar%memd,sphhar%ntypsd,.TRUE.,&
      32             :             atoms%nlhtyp,sphhar%nlh,sphhar%llh,&
      33         160 :             sphhar%nmem,sphhar%mlh,sphhar%clnu)
      34             :     
      35         160 :     DEALLOCATE(sphhar%clnu,sphhar%nlh,sphhar%llh,sphhar%nmem,sphhar%mlh)
      36             : 
      37         800 :     ALLOCATE(sphhar%clnu(sphhar%memd,0:sphhar%nlhd,sphhar%ntypsd))
      38         640 :     ALLOCATE(sphhar%llh(0:sphhar%nlhd,sphhar%ntypsd))
      39         800 :     ALLOCATE(sphhar%mlh(sphhar%memd,0:sphhar%nlhd,sphhar%ntypsd))
      40         800 :     ALLOCATE(sphhar%nlh(sphhar%ntypsd),sphhar%nmem(0:sphhar%nlhd,sphhar%ntypsd))
      41             : 
      42       24438 :     sphhar%clnu = CMPLX(0.0,0.0)
      43        7846 :     sphhar%llh = 0
      44       24438 :     sphhar%mlh = 0
      45         346 :     sphhar%nlh = 0
      46        7846 :     sphhar%nmem = 0
      47             : 
      48             :     ! Generate lattice harmonics
      49             : 
      50             :        CALL local_sym(l_write,atoms%lmaxd,atoms%lmax,sym%nop,sym%mrot,sym%tau,&
      51             :             atoms%nat,atoms%ntype,atoms%neq,cell%amat,cell%bmat,atoms%taual,&
      52             :             sphhar%nlhd,sphhar%memd,sphhar%ntypsd,.FALSE.,&
      53         160 :             atoms%nlhtyp,sphhar%nlh,sphhar%llh,sphhar%nmem,sphhar%mlh,sphhar%clnu)
      54         160 :        sym%nsymt = sphhar%ntypsd
      55             :        !     oneD%mrot1(:,:,:) = sym%mrot(:,:,:)
      56             :        !     oneD%tau1(:,:) = sym%tau(:,:)
      57         160 :   END SUBROUTINE make_sphhar
      58             : END MODULE m_make_sphhar