LCOV - code coverage report
Current view: top level - eigen - rad_ovlp.f90 (source / functions) Hit Total Coverage
Test: combined.info Lines: 0 9 0.0 %
Date: 2019-09-08 04:53:50 Functions: 0 1 0.0 %

          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_radovlp
       8             :   CONTAINS
       9           0 :   SUBROUTINE rad_ovlp(atoms,usdus,input,vr,epar, uun21,udn21,dun21,ddn21)
      10             :     !***********************************************************************
      11             :     ! calculates the overlap of the radial basis functions with different
      12             :     ! spin directions. These overlapp integrals are needed to calculate
      13             :     ! the contribution to the hamiltonian from the constant constraint
      14             :     ! B-field.
      15             :     !
      16             :     ! Philipp Kurz 2000-04
      17             :     !***********************************************************************
      18             : 
      19             :     USE m_int21
      20             :     USE m_radfun
      21             :     USE m_types
      22             :     IMPLICIT NONE
      23             :     TYPE(t_input),INTENT(IN)   :: input
      24             :     TYPE(t_atoms),INTENT(IN)   :: atoms
      25             :     TYPE(t_usdus),INTENT(INOUT):: usdus
      26             : 
      27             :     !     .. Array Arguments ..
      28             :     REAL,    INTENT  (IN):: epar(0:,:,:)!(0:atoms%lmaxd,atoms%ntype,input%jspins)
      29             :     REAL,    INTENT  (IN):: vr(:,0:,:,:)!(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins)
      30             :     REAL,    INTENT (OUT):: uun21(0:atoms%lmaxd,atoms%ntype),udn21(0:atoms%lmaxd,atoms%ntype)
      31             :     REAL,    INTENT (OUT):: dun21(0:atoms%lmaxd,atoms%ntype),ddn21(0:atoms%lmaxd,atoms%ntype)
      32             :     !     ..
      33             :     !     .. Local Scalars ..
      34             :     INTEGER itype,l,ispin,noded,nodeu
      35             :     REAL    wronk
      36             :     !     ..
      37             :     !     .. Local Arrays ..
      38           0 :     REAL :: f(atoms%jmtd,2,0:atoms%lmaxd,input%jspins)
      39           0 :     REAL :: g(atoms%jmtd,2,0:atoms%lmaxd,input%jspins)
      40             :     !     ..
      41           0 :     DO itype = 1,atoms%ntype
      42           0 :        DO l = 0,atoms%lmax(itype)
      43           0 :           DO ispin = 1,input%jspins
      44             :              CALL radfun(l,itype,ispin,epar(l,itype,ispin),vr(:,0,itype,ispin), atoms,&
      45           0 :                   f(1,1,l,ispin),g(1,1,l,ispin),usdus, nodeu,noded,wronk)
      46             :           ENDDO
      47           0 :           CALL int_21(f,g,atoms,itype,l,uun21,udn21,dun21,ddn21)
      48             :        ENDDO
      49             :     ENDDO
      50             : 
      51           0 :   END SUBROUTINE rad_ovlp
      52             : END
      53             : 

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