mod_scfchrdns Module
Wrapper for the calculation of the charge, spin and orbital density within an atomic cell
Subroutines
public subroutine scfchrdns(nfilcbwf, r2drdi, jws, imt, shftef, totdos, muespn, mueorb, irel, iprint, nt, nl, nkm, eryd, we, efermi, iecurr, netab, dos, smt, omt, hff, dosi, smti, omti, hffi, dosm, dosl0, dosint, smtm, smtl0, smtint, omtm, omtl0, omtint, hffm, hffl0, hffint, bcor, bcors, dzz, dzj, szz, szj, ozz, ozj, bzz, bzj, ozzs, ozjs, omtls0, tautlin, nvaltot, txtt, conc, nat, rhochr, rhospn, rhoorb, qel, gdia, gmdia, goff, ntmax, nlmax, nmuemax, linmax, nrmax, nmmax, nkmmax, eband, ebandt)
- License
- Category
- physical-observables, input-output, KKRhost
W r a p p e r
f o r
t h e
c a l c u l a t i o n
o f
t h e
c h a r g e ,
s p i n
a n d
o r b i t a l
d e n s i t y
w i t h i n
a n
a t o m i c
c e l l
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | nfilcbwf | ||||
| real(kind=dp) | :: | r2drdi(nrmax,nmmax) | ||||
| integer | :: | jws(nmmax) | ||||
| integer | :: | imt(ntmax) | ||||
| real(kind=dp) | :: | shftef | ||||
| real(kind=dp) | :: | totdos | ||||
| real(kind=dp) | :: | muespn | ||||
| real(kind=dp) | :: | mueorb | ||||
| integer | :: | irel | ||||
| integer | :: | iprint | ||||
| integer | :: | nt | ||||
| integer | :: | nl | ||||
| integer | :: | nkm | ||||
| complex(kind=dp) | :: | eryd | ||||
| complex(kind=dp) | :: | we | ||||
| real(kind=dp) | :: | efermi | ||||
| integer | :: | iecurr | ||||
| integer | :: | netab | ||||
| real(kind=dp) | :: | dos(ntmax) | ||||
| real(kind=dp) | :: | smt(ntmax) | ||||
| real(kind=dp) | :: | omt(ntmax) | ||||
| real(kind=dp) | :: | hff(ntmax) | ||||
| real(kind=dp) | :: | dosi(ntmax) | ||||
| real(kind=dp) | :: | smti(ntmax) | ||||
| real(kind=dp) | :: | omti(ntmax) | ||||
| real(kind=dp) | :: | hffi(ntmax) | ||||
| complex(kind=dp) | :: | dosm(nmuemax) | ||||
| complex(kind=dp) | :: | dosl0(nlmax,ntmax) | ||||
| complex(kind=dp) | :: | dosint(nlmax,ntmax) | ||||
| complex(kind=dp) | :: | smtm(nmuemax) | ||||
| complex(kind=dp) | :: | smtl0(nlmax,ntmax) | ||||
| complex(kind=dp) | :: | smtint(nlmax,ntmax) | ||||
| complex(kind=dp) | :: | omtm(nmuemax) | ||||
| complex(kind=dp) | :: | omtl0(nlmax,ntmax) | ||||
| complex(kind=dp) | :: | omtint(nlmax,ntmax) | ||||
| complex(kind=dp) | :: | hffm(nmuemax) | ||||
| complex(kind=dp) | :: | hffl0(nlmax,ntmax) | ||||
| complex(kind=dp) | :: | hffint(nlmax,ntmax) | ||||
| real(kind=dp) | :: | bcor(ntmax) | ||||
| real(kind=dp) | :: | bcors(ntmax) | ||||
| complex(kind=dp) | :: | dzz(linmax,ntmax) | ||||
| complex(kind=dp) | :: | dzj(linmax,ntmax) | ||||
| complex(kind=dp) | :: | szz(linmax,ntmax) | ||||
| complex(kind=dp) | :: | szj(linmax,ntmax) | ||||
| complex(kind=dp) | :: | ozz(linmax,ntmax) | ||||
| complex(kind=dp) | :: | ozj(linmax,ntmax) | ||||
| complex(kind=dp) | :: | bzz(linmax,ntmax) | ||||
| complex(kind=dp) | :: | bzj(linmax,ntmax) | ||||
| complex(kind=dp) | :: | ozzs(linmax,ntmax,2) | ||||
| complex(kind=dp) | :: | ozjs(linmax,ntmax,2) | ||||
| complex(kind=dp) | :: | omtls0(nlmax,ntmax,2) | ||||
| complex(kind=dp) | :: | tautlin(linmax,ntmax) | ||||
| real(kind=dp) | :: | nvaltot | ||||
| character(len=4) | :: | txtt(ntmax) | ||||
| real(kind=dp) | :: | conc(ntmax) | ||||
| integer | :: | nat(ntmax) | ||||
| real(kind=dp) | :: | rhochr(nrmax,ntmax) | ||||
| real(kind=dp) | :: | rhospn(nrmax,ntmax) | ||||
| real(kind=dp) | :: | rhoorb(nrmax,ntmax) | ||||
| real(kind=dp) | :: | qel(ntmax) | ||||
| real(kind=dp) | :: | gdia(nkmmax) | ||||
| real(kind=dp) | :: | gmdia(nkmmax) | ||||
| real(kind=dp) | :: | goff(nkmmax) | ||||
| integer | :: | ntmax | ||||
| integer | :: | nlmax | ||||
| integer | :: | nmuemax | ||||
| integer | :: | linmax | ||||
| integer | :: | nrmax | ||||
| integer | :: | nmmax | ||||
| integer | :: | nkmmax | ||||
| complex(kind=dp) | :: | eband | ||||
| complex(kind=dp) | :: | ebandt(ntmax) |