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
Auxiliary function to calculate the single site t-matrix for LDA+U implementation
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) |