mod_wrldaupot Module
Writes out LDA+U arrays into formatted file ldaupot
Note
Jonathan Chico: The routine is using both natypd and natyp which are
actually the same variable, this is a holdover of the inc.p and one should
remove one of them.
Uses
-
- mod_datatypes
Subroutines
public subroutine wrldaupot(itrunldau, lopt, ueff, jeff, erefldau, natyp, wldau, uldau, phildau, irmd, natypd, nspind, mmaxd, irws)
- License
- Category
- input-output, lda+u, potential, KKRhost
W r i t e s
o u t
L D A + U
a r r a y s
i n t o
f o r m a t t e d
f i l e
l
d
a
u
p
o
t
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | itrunldau |
iteration index |
||
| 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(natypd) | :: | ueff |
input U parameter for each atom |
|
| real(kind=dp), | intent(in), | dimension(natypd) | :: | jeff |
input J parameter for each atom |
|
| real(kind=dp), | intent(in), | dimension(natypd) | :: | erefldau |
the energies of the projector's wave functions (REAL) |
|
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| real(kind=dp), | intent(in), | dimension(mmaxd, mmaxd, nspind, natypd) | :: | wldau |
potential matrix |
|
| real(kind=dp), | intent(in), | dimension(mmaxd, mmaxd, mmaxd, mmaxd, natypd) | :: | uldau |
calculated Coulomb matrix elements (EREFLDAU) |
|
| complex(kind=dp), | intent(in), | dimension(irmd, natypd) | :: | phildau | ||
| integer, | intent(in) | :: | irmd |
Number of radial mesh points in (0,...,RWS) |
||
| integer, | intent(in) | :: | natypd |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | nspind |
KREL+(1-KREL)*(NSPIN+1) |
||
| integer, | intent(in) | :: | mmaxd | |||
| integer, | intent(in), | dimension(natypd) | :: | irws |
R point at WS radius |