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             : 
       7             : MODULE m_types_hub1data
       8             : 
       9             :    USE m_constants
      10             :    USE m_juDFT
      11             : 
      12             :    IMPLICIT NONE
      13             : 
      14             :    PRIVATE
      15             : 
      16             :    TYPE t_hub1data
      17             :       !Contains the information for the hubbard 1 solver,
      18             :       !which is calculated on the fly (fixed parameters are found in types_hub1inp)
      19             :       INTEGER           :: iter=0
      20             :       INTEGER           :: overallIteration=0
      21             :       LOGICAL           :: l_runthisiter=.FALSE.   !switch which determines wether Hubbard 1 will be run in the current iteration
      22             :       LOGICAL           :: l_performSpinavg = .TRUE.
      23             : 
      24             : 
      25             :       REAL, ALLOCATABLE :: mag_mom(:,:)    !magnetic moment (for exchange splitting)
      26             :       REAL, ALLOCATABLE :: xi(:)           !Spin-orbit coupling parameter
      27             :       REAL, ALLOCATABLE :: ccfmat(:,:,:)   !crystal field splitting matrix
      28             : 
      29             :       REAL, ALLOCATABLE :: cdn_atomic(:,:,:,:) !atomic contribution to the charge density
      30             :                                                !is used to calculate CF coefficients in writeCFoutput
      31             : 
      32             :       CONTAINS
      33             : 
      34             :       PROCEDURE, PASS :: init   => hub1data_init
      35             :       PROCEDURE, PASS :: mpi_bc => hub1data_mpi_bc
      36             : 
      37             :    END TYPE t_hub1data
      38             : 
      39             :    PUBLIC t_hub1data
      40             : 
      41             :    CONTAINS
      42             : 
      43         154 :    SUBROUTINE hub1data_init(this,atoms,input,hub1inp,fmpi,mmpmatDistancePrev,occDistancePrev,l_error)
      44             : 
      45             :       USE m_types_mpi
      46             :       USE m_types_atoms
      47             :       USE m_types_input
      48             :       USE m_types_hub1inp
      49             :       USE m_gaunt
      50             : 
      51             :       CLASS(t_hub1data),   INTENT(INOUT) :: this
      52             :       TYPE(t_atoms),       INTENT(IN)    :: atoms
      53             :       TYPE(t_input),       INTENT(IN)    :: input
      54             :       TYPE(t_hub1inp),     INTENT(IN)    :: hub1inp
      55             :       TYPE(t_mpi),         INTENT(IN)    :: fmpi
      56             :       REAL,                INTENT(IN)    :: mmpmatDistancePrev,occDistancePrev
      57             :       LOGICAL,             INTENT(IN)    :: l_error
      58             : 
      59             :       INTEGER :: i_hia, l, m, mp, lcoeff, mcoeff
      60             :       REAL :: gaunt_coef
      61             : 
      62             : 
      63         154 :       this%l_performSpinavg = .FALSE.
      64         154 :       this%iter = 0
      65         154 :       this%l_runthisiter = .FALSE.
      66         154 :       IF(atoms%n_hia>0) THEN
      67           0 :          IF(fmpi%irank == 0) THEN
      68           0 :             this%l_performSpinavg = .NOT.hub1inp%l_dftSpinpol
      69             : 
      70           0 :             IF(.NOT.l_error.AND..NOT.hub1inp%l_forceHIAiteration) THEN
      71             :                IF(hub1inp%l_correctEtot.AND..NOT.hub1inp%l_dftSpinpol.AND.&
      72           0 :                   mmpmatDistancePrev<hub1inp%minmatDistance.AND.&
      73             :                   occDistancePrev<hub1inp%minoccDistance) THEN
      74             :                   !If we read converged distances it is assumed that the correction should kick in
      75           0 :                   WRITE(*,*) "Previous density matrix was converged"
      76           0 :                   WRITE(*,*) "Switching off spin averaging"
      77           0 :                   this%l_performSpinavg = .FALSE.
      78             :                ENDIF
      79             :             ELSE
      80           0 :                IF(hub1inp%l_correctEtot) THEN
      81           0 :                   IF(l_error) THEN
      82           0 :                      WRITE(*,*) "No previous density matrix distances found"
      83           0 :                      WRITE(*,*) "setting spin averaging according to dftSpinpol"
      84           0 :                   ELSE IF(hub1inp%l_forceHIAiteration) THEN
      85           0 :                      WRITE(*,*) "Previous density matrix distances are ignored"
      86           0 :                      WRITE(*,*) "setting spin averaging according to dftSpinpol"
      87             :                   ENDIF
      88             :                ENDIF
      89             :             ENDIF
      90             :          ENDIF
      91             :       ENDIF
      92             : 
      93             : 
      94        1078 :       ALLOCATE (this%mag_mom(MAX(1,atoms%n_hia),lmaxU_const-1),source=0.0)
      95         616 :       ALLOCATE (this%xi(MAX(1,atoms%n_hia)),source=0.0)
      96         154 :       DO i_hia = 1, atoms%n_hia
      97         154 :          IF(hub1inp%l_soc_given(i_hia)) THEN
      98           0 :             this%xi(i_hia) = hub1inp%xi_par(i_hia)
      99             :          ENDIF
     100             :       ENDDO
     101             : 
     102     1296062 :       ALLOCATE (this%cdn_atomic(atoms%jmtd,0:lmaxU_const,atoms%ntype,input%jspins),source=0.0)
     103             : 
     104       16786 :       ALLOCATE (this%ccfmat(MAX(1,atoms%n_hia),-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const),source=0.0)
     105         154 :       IF(ANY(ABS(hub1inp%ccf(:)).GT.1e-12)) THEN
     106         154 :          DO i_hia = 1, atoms%n_hia
     107           0 :             l = atoms%lda_u(atoms%n_u+i_hia)%l
     108         154 :             DO lcoeff = 0, 6
     109           0 :                DO mcoeff = -lcoeff,lcoeff
     110           0 :                   IF(ABS(hub1inp%cfCoeffs(i_hia,lcoeff,mcoeff)).LT.1e-12) CYCLE
     111           0 :                   DO m = -l,l
     112           0 :                      DO mp = -l,l
     113           0 :                         gaunt_coef = gaunt1(l,lcoeff,l,m,mcoeff,mp,6)
     114           0 :                         IF(ABS(gaunt_coef).LT.1e-12) CYCLE
     115           0 :                         this%ccfmat(i_hia,m,mp) = this%ccfmat(i_hia,m,mp) + gaunt_coef * hub1inp%cfCoeffs(i_hia,lcoeff,mcoeff) * boltzmann_const
     116             :                      ENDDO
     117             :                   ENDDO
     118             :                ENDDO
     119             :             ENDDO
     120             :          ENDDO
     121             :       ENDIF
     122             : 
     123         154 :    END SUBROUTINE hub1data_init
     124             : 
     125         156 :    SUBROUTINE hub1data_mpi_bc(this, mpi_comm, irank)
     126             :       USE m_mpi_bc_tool
     127             :       CLASS(t_hub1data), INTENT(INOUT)::this
     128             :       INTEGER, INTENT(IN):: mpi_comm
     129             :       INTEGER, INTENT(IN), OPTIONAL::irank
     130             :       INTEGER ::rank,myrank,n,ierr
     131         156 :       IF (PRESENT(irank)) THEN
     132           0 :          rank = irank
     133             :       ELSE
     134         156 :          rank = 0
     135             :       END IF
     136         156 :       CALL mpi_bc(this%iter,rank,mpi_comm)
     137         156 :       CALL mpi_bc(this%overallIteration,rank,mpi_comm)
     138         156 :       CALL mpi_bc(this%l_runthisiter,rank,mpi_comm)
     139         156 :       CALL mpi_bc(this%l_performSpinavg,rank,mpi_comm)
     140         156 :       CALL mpi_bc(this%mag_mom,rank,mpi_comm)
     141         156 :       CALL mpi_bc(this%xi,rank,mpi_comm)
     142         156 :       CALL mpi_bc(this%ccfmat,rank,mpi_comm)
     143         156 :       CALL mpi_bc(this%cdn_atomic,rank,mpi_comm)
     144             : 
     145         156 :    END SUBROUTINE hub1data_mpi_bc
     146             : 
     147           0 : END MODULE m_types_hub1data