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 0 : 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 0 : CALL timestart("cdnval: rhomt")
36 0 : CALL rhomt(atoms,we,noccbd,eigVecCoeffs,denCoeffs,ispin)
37 0 : CALL timestop("cdnval: rhomt")
38 :
39 : !---> non-spherical m.t. density
40 0 : CALL timestart("cdnval: rhonmt")
41 0 : CALL rhonmt(atoms,sphhar,we,noccbd,sym,eigVecCoeffs,denCoeffs,ispin)
42 0 : 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 0 : CALL timestart("cdnval: rho(n)mtlo")
48 0 : CALL rhomtlo(atoms,noccbd,we,eigVecCoeffs,denCoeffs,ispin)
49 :
50 0 : CALL rhonmtlo(atoms,sphhar,sym,noccbd,we,eigVecCoeffs,denCoeffs,ispin)
51 0 : CALL timestop("cdnval: rho(n)mtlo")
52 :
53 0 : END SUBROUTINE calcDenCoeffs
54 :
55 : END MODULE m_calcDenCoeffs
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