mod_pnstmat Module
- Ph. Mavropoulos, H. Ebert, V. Popescu
-
- 67 statements
- Source File
Auxiliary function to calculate the single site t-matrix for LDA+U implementation
Subroutines
public subroutine pnstmat(drdi, ek, icst, pz, qz, fz, sz, pns, tmatll, vins, irmin, ipan, ircut, nsra, cleb, icleb, iend, loflm, tmat, lkonv, idoldau, lopt, lmlo, lmhi, wldau, wldauav, cutoff, alpha0)
- Author
- Ph. Mavropoulos, H. Ebert, V. Popescu
- License
- Category
- lda+u, single-site, KKRhost
A u x i l i a r y
f u n c t i o n
t o
c a l c u l a t e
t h e
s i n g l e
s i t e
t
m a t r i x
f o r
L D A + U
i m p l e m e n t a t i o n
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp) | :: | drdi(irmd) | ||||
| complex(kind=dp) | :: | ek | ||||
| integer | :: | icst | ||||
| complex(kind=dp) | :: | pz(irmd,0:lmaxd) | ||||
| complex(kind=dp) | :: | qz(irmd,0:lmaxd) | ||||
| complex(kind=dp) | :: | fz(irmd,0:lmaxd) | ||||
| complex(kind=dp) | :: | sz(irmd,0:lmaxd) | ||||
| complex(kind=dp) | :: | pns(lmmaxd,lmmaxd,irmind:irmd,2) | ||||
| complex(kind=dp) | :: | tmatll(lmmaxd,lmmaxd) | ||||
| real(kind=dp) | :: | vins(irmind:irmd,lmpotd) | ||||
| integer | :: | irmin | ||||
| integer | :: | ipan | ||||
| integer | :: | ircut(0:ipand) | ||||
| integer | :: | nsra | ||||
| real(kind=dp) | :: | cleb(ncleb,2) | ||||
| integer | :: | icleb(ncleb,4) | ||||
| integer | :: | iend | ||||
| integer | :: | loflm(*) | ||||
| complex(kind=dp) | :: | tmat(0:lmaxd) | ||||
| integer | :: | lkonv | ||||
| integer | :: | idoldau | ||||
| integer | :: | lopt | ||||
| integer | :: | lmlo | ||||
| integer | :: | lmhi | ||||
| real(kind=dp) | :: | wldau(mmaxd,mmaxd) | ||||
| real(kind=dp) | :: | wldauav | ||||
| real(kind=dp) | :: | cutoff(irmd) | ||||
| complex(kind=dp) | :: | alpha0(lmmaxd,lmmaxd) |