mod_rhocore Module
Driver for the calculation of core state
Subroutines
public subroutine rhocore(nsra, ispin, nspin, i1, drdi, r, visp, a, b, zat, ircut, rhoc, ecore, ncore, lcore, cscl, vtrel, btrel, rmrel, drdirel, r2drdirel, zrel, jwsrel, irshift, ecorerel, nkcore, kapcore)
- License
- Category
- core-electrons, KKRhost
D r i v e r
f o r
t h e
c a l c u l a t i o n
o f
c o r e
s t a t e
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | nsra | ||||
| integer | :: | ispin | ||||
| integer | :: | nspin | ||||
| integer | :: | i1 | ||||
| real(kind=dp) | :: | drdi(irmd) | ||||
| real(kind=dp) | :: | r(irmd) | ||||
| real(kind=dp) | :: | visp(irmd) | ||||
| real(kind=dp) | :: | a | ||||
| real(kind=dp) | :: | b | ||||
| real(kind=dp) | :: | zat | ||||
| integer | :: | ircut(0:ipand) | ||||
| real(kind=dp) | :: | rhoc(irmd,2) | ||||
| real(kind=dp) | :: | ecore(20*(krel+1)) | ||||
| integer | :: | ncore | ||||
| integer | :: | lcore(20*(krel+1)) | ||||
| real(kind=dp) | :: | cscl(krel*lmaxd+1) | ||||
| real(kind=dp) | :: | vtrel(irmd*krel+(1-krel)) | ||||
| real(kind=dp) | :: | btrel(irmd*krel+(1-krel)) | ||||
| real(kind=dp) | :: | rmrel(irmd*krel+(1-krel)) | ||||
| real(kind=dp) | :: | drdirel(irmd*krel+(1-krel)) | ||||
| real(kind=dp) | :: | r2drdirel(irmd*krel+(1-krel)) | ||||
| integer | :: | zrel | ||||
| integer | :: | jwsrel | ||||
| integer | :: | irshift | ||||
| real(kind=dp) | :: | ecorerel(krel*20+(1-krel),2) | ||||
| integer | :: | nkcore(20) | ||||
| integer | :: | kapcore(20*2) |