renorm_lly Subroutine
- Phivos Mavropoulos
-
- physical-observables, KKRhost
- 178 statements
- Source File
public subroutine renorm_lly(cdos_lly, ielast, nspin, natyp, cden, lmaxp1, conc, iestart, ieend, wez, ircut, ipan, ez, zat, rho2ns, r2nef, denef, denefat, espv)
Uses
-
- global_variables
- mod_datatypes
- mod_runoptions
- mod_constants
Renormalize the valence charge according to Lloyd's formula. Find renormalization constant per energy, then renormalize charge/atom/energy, then integrate over energies to find the renormalized charge/atom. Use it to renormalize the density.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| complex(kind=dp) | :: | cdos_lly(ielast,nspin) |
DOS according to Lloyd's formula |
|||
| integer | :: | ielast | ||||
| integer | :: | nspin | ||||
| integer | :: | natyp | ||||
| complex(kind=dp) | :: | cden(0:(lmaxd+1),ielast,npotd) |
Non-renormalized density per atom (density=-cden/pi) |
|||
| integer | :: | lmaxp1 | ||||
| real(kind=dp) | :: | conc(natypd) |
Concentration (for cpa) |
|||
| integer | :: | iestart | ||||
| integer | :: | ieend | ||||
| complex(kind=dp) | :: | wez(iemxd) | ||||
| integer | :: | ircut(0:ipand,natypd) | ||||
| integer | :: | ipan(natypd) | ||||
| complex(kind=dp) | :: | ez(iemxd) | ||||
| real(kind=dp) | :: | zat(natypd) | ||||
| real(kind=dp) | :: | rho2ns(irmd,lmpotd,natypd,2) | ||||
| real(kind=dp) | :: | r2nef(irmd,lmpotd,natypd,2) | ||||
| real(kind=dp) | :: | denef | ||||
| real(kind=dp) | :: | denefat(natypd) | ||||
| real(kind=dp) | :: | espv(0:(lmaxd+1),npotd) |