mod_pnsqns Module
Calculate non-spherical contribution to the density
Subroutines
public subroutine pnsqns(ar, cr, dr, drdi, ek, icst, pz, qz, fz, sz, pns, qns, nsra, vins, ipan, irmin, ircut, cleb, icleb, iend, loflm, lkonv, idoldau, lopt, lmlo, lmhi, wldau, wldauav, cutoff, lmax)
- License
- Category
- physical-observables, KKRhost
Calculate non-spherical contribution to the density
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| complex(kind=dp), | intent(in), | dimension (lmmaxd, lmmaxd) | :: | ar | ||
| complex(kind=dp), | intent(in), | dimension (lmmaxd, lmmaxd) | :: | cr | ||
| complex(kind=dp), | intent(in), | dimension (lmmaxd, lmmaxd) | :: | dr | ||
| real(kind=dp), | intent(in), | dimension (irmd) | :: | drdi |
Derivative dr/di |
|
| complex(kind=dp), | intent(in) | :: | ek | |||
| integer, | intent(in) | :: | icst |
Number of Born approximation |
||
| complex(kind=dp), | intent(in), | dimension (irmd, 0:lmax) | :: | pz | ||
| complex(kind=dp), | intent(in), | dimension (irmd, 0:lmax) | :: | qz | ||
| complex(kind=dp), | intent(in), | dimension (irmd, 0:lmax) | :: | fz | ||
| complex(kind=dp), | intent(in), | dimension (irmd, 0:lmax) | :: | sz | ||
| complex(kind=dp), | intent(inout), | dimension (lmmaxd, lmmaxd, irmind:irmd, 2) | :: | pns | ||
| complex(kind=dp), | intent(inout), | dimension (lmmaxd, lmmaxd, irmind:irmd, 2) | :: | qns | ||
| integer, | intent(in) | :: | nsra | |||
| real(kind=dp), | intent(in), | dimension (irmind:irmd, lmpotd) | :: | vins |
Non-spherical part of the potential |
|
| integer, | intent(in) | :: | ipan |
Number of panels in non-MT-region |
||
| integer, | intent(in) | :: | irmin |
Max R for spherical treatment |
||
| integer, | intent(in), | dimension (0:ipand) | :: | ircut |
R points of panel borders |
|
| real(kind=dp), | intent(in), | dimension (ncleb, 2) | :: | 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), | dimension (*) | :: | loflm |
l of lm=(l,m) (GAUNT) |
|
| integer, | intent(in) | :: | lkonv | |||
| integer, | intent(in) | :: | idoldau |
flag to perform LDA+U |
||
| integer, | intent(in) | :: | lopt |
angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF) |
||
| integer, | intent(in) | :: | lmlo | |||
| integer, | intent(in) | :: | lmhi | |||
| real(kind=dp), | intent(in), | dimension (mmaxd, mmaxd) | :: | wldau |
potential matrix |
|
| real(kind=dp), | intent(in) | :: | wldauav | |||
| real(kind=dp), | intent(in), | dimension (irmd) | :: | cutoff | ||
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |