mod_rhooutnew Module
Calculation of the density for the new solver
Subroutines
public subroutine rhooutnew(nsra, lmax, gmatll, ek, lmpot, df, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, rll, sll, ull, rllleft, sllleft, ullleft, cden, cdenlm, cdenns, rho2nsc, corbital, gflle_part, rpan_intervall, ipan_intervall, nspin)
- License
- Category
- physical-observables, KKRhost
C a l c u l a t i o n
o f
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d e n s i t y
f o r
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n e w
s o l v e r
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | nsra | |||
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
||
| complex(kind=dp), | intent(in), | dimension (lmmaxd, lmmaxd) | :: | gmatll |
GMATLL=diagonal elements of the G matrix (system) Note that SLL is not needed for calculation of density, only needed for calculation of Green function |
|
| complex(kind=dp), | intent(in) | :: | ek | |||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
||
| complex(kind=dp), | intent(in) | :: | df | |||
| integer, | intent(in) | :: | npan_tot | |||
| integer, | intent(in) | :: | ncheb |
Number of Chebychev pannels for the new solver |
||
| real(kind=dp), | intent(in), | dimension (*) | :: | cleb |
GAUNT coefficients (GAUNT) |
|
| integer, | intent(in), | dimension (ncleb, 4) | :: | icleb |
Pointer array |
|
| integer, | intent(in) | :: | iend |
Number of nonzero gaunt coefficients |
||
| integer, | intent(in) | :: | irmdnew | |||
| real(kind=dp), | intent(in), | dimension (ntotd*(ncheb+1), nfund) | :: | thetasnew | ||
| integer, | intent(in), | dimension (*) | :: | ifunm | ||
| integer, | intent(in) | :: | imt1 | |||
| integer, | intent(in), | dimension (*) | :: | lmsp |
0,1 : non/-vanishing lm=(l,m) component of non-spherical potential |
|
| complex(kind=dp), | intent(in), | dimension (nsra*lmmaxd, lmmaxd, irmdnew) | :: | rll | ||
| complex(kind=dp), | intent(in), | dimension (nsra*lmmaxd, lmmaxd, irmdnew) | :: | sll | ||
| complex(kind=dp), | intent(in), | dimension (nsra*lmmaxd, lmmaxd, irmdnew) | :: | ull | ||
| complex(kind=dp), | intent(in), | dimension (nsra*lmmaxd, lmmaxd, irmdnew) | :: | rllleft | ||
| complex(kind=dp), | intent(in), | dimension (nsra*lmmaxd, lmmaxd, irmdnew) | :: | sllleft | ||
| complex(kind=dp), | intent(in), | dimension (nsra*lmmaxd, lmmaxd, irmdnew) | :: | ullleft | ||
| complex(kind=dp), | intent(out), | dimension (irmdnew, 0:lmax, nspin*(1+korbit)) | :: | cden | ||
| complex(kind=dp), | intent(out), | dimension (irmdnew, lmmaxd/(1+korbit), nspin*(1+korbit)) | :: | cdenlm | ||
| complex(kind=dp), | intent(out), | dimension (irmdnew, nspin*(1+korbit)) | :: | cdenns | ||
| complex(kind=dp), | intent(out), | dimension (irmdnew, lmpot, nspin*(1+korbit)) | :: | rho2nsc | ||
| integer, | intent(in) | :: | corbital | |||
| complex(kind=dp), | intent(out), | dimension (lmmaxd, lmmaxd) | :: | gflle_part | ||
| real(kind=dp), | intent(in), | dimension (0:ntotd) | :: | rpan_intervall | ||
| integer, | intent(in), | dimension (0:ntotd) | :: | ipan_intervall | ||
| integer, | intent(in) | :: | nspin |