mixldau Subroutine
-
- potential, mixing, lda+u, KKRhost
- 53 statements
- Source File
public subroutine mixldau(mmaxd, nspind, natypd, natyp, nspin, lopt, wldauold, wldau)
Uses
-
- mod_ioinput
Routine for the mixing of the potential matrix in the case of LDA+U as well as the rms error in the interaction matrix
Arguments
| Type | Intent | Optional | 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 |