LCOV - code coverage report
Current view: top level - cdn_mt - calcDenCoeffs.f90 (source / functions) Hit Total Coverage
Test: combined.info Lines: 12 12 100.0 %
Date: 2019-09-08 04:53:50 Functions: 1 1 100.0 %

          Line data    Source code
       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2018 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_calcDenCoeffs
       8             : 
       9             : CONTAINS
      10             : 
      11        1848 : SUBROUTINE calcDenCoeffs(atoms,sphhar,sym,we,noccbd,eigVecCoeffs,ispin,denCoeffs)
      12             : 
      13             :    USE m_juDFT
      14             :    USE m_types_setup
      15             :    USE m_types_cdnval, ONLY: t_eigVecCoeffs,t_denCoeffs
      16             :    USE m_rhomt
      17             :    USE m_rhonmt
      18             :    USE m_rhomtlo
      19             :    USE m_rhonmtlo
      20             : 
      21             :    IMPLICIT NONE
      22             : 
      23             :    TYPE(t_atoms),        INTENT(IN)    :: atoms
      24             :    TYPE(t_sphhar),       INTENT(IN)    :: sphhar
      25             :    TYPE(t_sym),          INTENT(IN)    :: sym
      26             :    TYPE(t_eigVecCoeffs), INTENT(IN)    :: eigVecCoeffs
      27             :    TYPE(t_denCoeffs),    INTENT(INOUT) :: denCoeffs
      28             : 
      29             :    INTEGER,              INTENT(IN)    :: noccbd
      30             :    REAL,                 INTENT(IN)    :: we(noccbd)
      31             : 
      32             :    INTEGER,              INTENT(IN)    :: ispin
      33             : 
      34             :    !--->          set up coefficients for the spherical and
      35        1848 :    CALL timestart("cdnval: rhomt")
      36        1848 :    CALL rhomt(atoms,we,noccbd,eigVecCoeffs,denCoeffs,ispin)
      37        1848 :    CALL timestop("cdnval: rhomt")
      38             : 
      39             :    !--->          non-spherical m.t. density
      40        1848 :    CALL timestart("cdnval: rhonmt")
      41        1848 :    CALL rhonmt(atoms,sphhar,we,noccbd,sym,eigVecCoeffs,denCoeffs,ispin)
      42        1848 :    CALL timestop("cdnval: rhonmt")
      43             : 
      44             :    !--->          set up coefficients of the local orbitals and the
      45             :    !--->          flapw - lo cross terms for the spherical and
      46             :    !--->          non-spherical mt density
      47        1848 :    CALL timestart("cdnval: rho(n)mtlo")
      48        1848 :    CALL rhomtlo(atoms,noccbd,we,eigVecCoeffs,denCoeffs,ispin)
      49             : 
      50        1848 :    CALL rhonmtlo(atoms,sphhar,noccbd,we,eigVecCoeffs,denCoeffs,ispin)
      51        1848 :    CALL timestop("cdnval: rho(n)mtlo")
      52             : 
      53        1848 : END SUBROUTINE calcDenCoeffs
      54             : 
      55             : END MODULE m_calcDenCoeffs

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