mod_mixldau Module

Routine for the mixing of the potential matrix in the case of LDA+U


Uses

    • mod_datatypes

Subroutines

public subroutine mixldau(mmaxd, nspind, natypd, natyp, nspin, lopt, wldauold, wldau)

License
Creative Commons License
Category
potential, mixing, lda+u, KKRhost

R o u t i n e

f o r

t h e

m i x i n g

o f

t h e

p o t e n t i a l

m a t r i x

i n

t h e

c a s e

o f

L D A + U

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Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: mmaxd

2*lmax + 1
integer, intent(in) :: nspind

krel + (1-krel)*2
integer, intent(in) :: natypd

Number of kinds of atoms in unit cell
integer, intent(in) :: natyp

Number of kinds of atoms in unit cell
integer, intent(in) :: nspin

Counter for spin directions

integer, intent(in), dimension(natypd) :: lopt

angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
real(kind=dp), intent(in), dimension(mmaxd, mmaxd, nspind, natypd) :: wldauold
real(kind=dp), intent(inout), dimension(mmaxd, mmaxd, nspind, natypd) :: wldau

potential matrix