mod_phicalc Module
- Ph. Mavropoulos
-
- 82 statements
- Source File
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 important and normalised
although small component is also calculated. PHI is here one-dimensional array
-- PHI(IRMD) -- so the subroutine must be called for each atom seperately.
Subroutines
public subroutine phicalc(iatom, lphi, visp, ipan, ircut, r, drdi, z, erefldau, phi, nspin, nsra)
- Author
- Ph. Mavropoulos
- License
- Category
- lda+u, KKRhost
C a l c u l a t e s
t e s t
f u n c t i o n s
P H I
f o r
L D A + U
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | iatom | |||
| integer, | intent(in) | :: | lphi |
points at the correct potential, i.e., 1,3,5,.. for NSPIN=2. |
||
| real(kind=dp), | intent(in), | dimension(irmd, npotd) | :: | visp |
Spherical part of the potential |
|
| integer, | intent(in), | dimension(natypd) | :: | ipan |
Number of panels in non-MT-region |
|
| integer, | intent(in), | dimension(0:ipand, natypd) | :: | ircut |
R points of panel borders |
|
| real(kind=dp), | intent(in), | dimension(irmd, natypd) | :: | r |
Set of real space vectors (in a.u.) |
|
| real(kind=dp), | intent(in), | dimension(irmd, natypd) | :: | drdi |
Derivative dr/di |
|
| real(kind=dp), | intent(in), | dimension(natypd) | :: | z |
Nuclear charge |
|
| real(kind=dp), | intent(in) | :: | erefldau |
the energies of the projector's wave functions (REAL) |
||
| complex(kind=dp), | intent(inout), | dimension(irmd) | :: | phi |
Test function |
|
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | nsra |