mod_ssite Module
Assign quantum numbers and call routine to solve 8 coupled differentail radial
Dirac eqautions. The resulting wavefunctions are used to calculate t-matrices in
the representation.
Calculation of the radial integrals:
for IHYPER <> 0. Calculation of the hyperfine matrix elements.
Note
- Ryd-units are used throughout.
- To save storage force
JG/JFandPR/QRto share the same storage by corresponding argument list inCALL. - 28/10/94 HE tidy up,
P,Qused in<DIRAC>instead ofg,f - 05/10/96 HE workspace for wavefunctions and matrices is allocated dynamically
- 07/02/05 VP few changes connected to the calculation of orbital polarisation
Subroutines
public subroutine ssite(iwrregwf, iwrirrwf, nfilcbwf, calcint, getirrsol, soctl, ctl, eryd, p, ihyper, iprint, ikm1lin, ikm2lin, nlq, nkmq, nlinq, nt, nkm, iqat, tsst, msst, tsstlin, dzz, dzj, szz, szj, ozz, ozj, bzz, bzj, qzz, qzj, tzz, tzj, vt, bt, at, zat, nucleus, r, drdi, r2drdi, jws, imt, ameopo, lopt, solver, cgc, ozzs, ozjs, nlmax, nqmax, linmax, nrmax, nmmax, ntmax, nkmmax, nkmpmax, nlamax)
- License
- Category
- dirac, single-site, KKRhost
Assign quantum numbers and call routine to solve 8 coupled differentail radial Dirac eqautions.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | iwrregwf | ||||
| integer | :: | iwrirrwf | ||||
| integer | :: | nfilcbwf | ||||
| logical | :: | calcint | ||||
| logical | :: | getirrsol | ||||
| real(kind=dp) | :: | soctl(ntmax,nlmax) | ||||
| real(kind=dp) | :: | ctl(ntmax,nlmax) | ||||
| complex(kind=dp) | :: | eryd | ||||
| complex(kind=dp) | :: | p | ||||
| integer | :: | ihyper | ||||
| integer | :: | iprint | ||||
| integer | :: | ikm1lin(linmax) | ||||
| integer | :: | ikm2lin(linmax) | ||||
| integer | :: | nlq(nqmax) | ||||
| integer | :: | nkmq(nqmax) | ||||
| integer | :: | nlinq(nqmax) | ||||
| integer | :: | nt | ||||
| integer | :: | nkm | ||||
| integer | :: | iqat(nqmax,ntmax) | ||||
| complex(kind=dp) | :: | tsst(nkmmax,nkmmax,ntmax) | ||||
| complex(kind=dp) | :: | msst(nkmmax,nkmmax,ntmax) | ||||
| complex(kind=dp) | :: | tsstlin(linmax,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) | :: | qzz(linmax,ntmax) | ||||
| complex(kind=dp) | :: | qzj(linmax,ntmax) | ||||
| complex(kind=dp) | :: | tzz(linmax,ntmax) | ||||
| complex(kind=dp) | :: | tzj(linmax,ntmax) | ||||
| real(kind=dp) | :: | vt(nrmax,ntmax) | ||||
| real(kind=dp) | :: | bt(nrmax,ntmax) | ||||
| real(kind=dp) | :: | at(nrmax,nlamax,3,ntmax) | ||||
| integer | :: | zat(ntmax) | ||||
| integer | :: | nucleus | ||||
| real(kind=dp) | :: | r(nrmax,nmmax) | ||||
| real(kind=dp) | :: | drdi(nrmax,nmmax) | ||||
| real(kind=dp) | :: | r2drdi(nrmax,nmmax) | ||||
| integer | :: | jws(nmmax) | ||||
| integer | :: | imt(ntmax) | ||||
| real(kind=dp) | :: | ameopo(nkmmax,nkmmax,nlamax,3) | ||||
| integer | :: | lopt(ntmax) | ||||
| character(len=10) | :: | solver | ||||
| real(kind=dp) | :: | cgc(nkmpmax,2) | ||||
| complex(kind=dp) | :: | ozzs(linmax,ntmax,2) | ||||
| complex(kind=dp) | :: | ozjs(linmax,ntmax,2) | ||||
| integer | :: | nlmax | ||||
| integer | :: | nqmax | ||||
| integer | :: | linmax | ||||
| integer | :: | nrmax | ||||
| integer | :: | nmmax | ||||
| integer | :: | ntmax | ||||
| integer | :: | nkmmax | ||||
| integer | :: | nkmpmax | ||||
| integer | :: | nlamax |
public subroutine readwfun(nfil, it, l, mj, nsol, sreg, sirr, ikm1, kap1, ikm2, kap2, nt, nkm, zg, zf, jg, jf, jtop, nrmax)
- Author
- Who wrote this subroutine
- License
- Category
- dirac, input-output, KKRhost
Re-read the wave functions written by <SSITE> or <CORE>
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | nfil | ||||
| integer | :: | it | ||||
| integer | :: | l | ||||
| real(kind=dp) | :: | mj | ||||
| integer | :: | nsol | ||||
| character(len=3) | :: | sreg | ||||
| character(len=3) | :: | sirr | ||||
| integer | :: | ikm1 | ||||
| integer | :: | kap1 | ||||
| integer | :: | ikm2 | ||||
| integer | :: | kap2 | ||||
| integer | :: | nt | ||||
| integer | :: | nkm | ||||
| complex(kind=dp) | :: | zg(nrmax,2,2) | ||||
| complex(kind=dp) | :: | zf(nrmax,2,2) | ||||
| complex(kind=dp) | :: | jg(nrmax,2,2) | ||||
| complex(kind=dp) | :: | jf(nrmax,2,2) | ||||
| integer | :: | jtop | ||||
| integer | :: | nrmax |