PHICALC Subroutine
- Ph. Mavropoulos
-
- lda+u, KKRimp, KKRhost
- 82 statements
- Source File
public subroutine PHICALC(LPHI, PHI, VISP, IPAN, IRCUT, R, DRDI, Z, EREFLDAU, IDOLDAU, WLDAUAV, CUTOFF, IATOM, NSPIN, NSRA, LMAXD, IRMD)
Uses
-
- global_variables
- mod_regsol
- mod_simpk
- nrtype
Calculates test functions PHI for LDA+U. Only spherical part of ! the potential is used.
PHI are then normalised within Voronoi Circumscribing Sphere.
In SRA treatment, only large component is considered as importa !nt and normalised
although small component is also calculated. PHI is here one- !dimensional array
-- PHI(IRMD) -- so the subroutine must be called for each ato !m seperately.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | LPHI | ||||
| complex(kind=dp) | :: | PHI(:) | ||||
| real(kind=dp) | :: | VISP(:,:) | ||||
| integer | :: | IPAN | ||||
| integer | :: | IRCUT(0:IPAN) | ||||
| real(kind=dp) | :: | R(:) | ||||
| real(kind=dp) | :: | DRDI(:) | ||||
| real(kind=dp) | :: | Z | ||||
| real(kind=dp) | :: | EREFLDAU | ||||
| integer | :: | IDOLDAU | ||||
| real(kind=dp) | :: | WLDAUAV(2) | ||||
| real(kind=dp) | :: | CUTOFF(:) | ||||
| integer | :: | IATOM | ||||
| integer | :: | NSPIN | ||||
| integer | :: | NSRA | ||||
| integer | :: | LMAXD | ||||
| integer | :: | IRMD |