mod_regsol Module
- B. Drittler
-
- 186 statements
- Source File
Calculates the regular solution of the schroedinger equation or ! in semi relativistic
approximation for a spherically averaged potential and given en !ergy.
To archieve greater presion the leading power (in schro !edinger case s = l,
in case of sra !is analytically separated
from the wavefunction.
The t-matrix has to be determined at the mt radius in case of a ! mt calculation
or at the ws radius in case of a ws calculation. Therefore the !logarithmic
derivative is calculated at that point (=ircut(ipan) )
Note
Ph. Mavropoulos March 2003 - Dec 2004, Munich/Juelich: LD !A+U included
Subroutines
public subroutine REGSOL(CVLIGHT, E, NSRA, DLOGDP, FZ, HAMF, MASS, PZ, DROR, R, S, VM2Z, Z, IPAN, IRCUT, IDOLDAU, LOPT, WLDAUAV, CUTOFF, IRMD, IPAND, LMAXATOM)
- Author
- B. Drittler
- License
- Category
- single-site, old-mesh, lda+u, KKRimp, KKRhost
C a l c u l a t e s
t h e
r e g u l a r
s o l u t i o n
o f
t h e
s c h r o e d i n g e r
e q
! u a t i o n
o r
i n
s e m i
r e l a t i v i s t i c
a p p r o x i m a t i o n
f o r
a
s p h e r i c a l l y
a v e r a g e d
p o t e n t i a l
a n d
g i v e n
e n e r g y
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in) | :: | CVLIGHT |
Speed of light |
||
| complex(kind=dp), | intent(in) | :: | E | |||
| integer, | intent(in) | :: | NSRA | |||
| complex(kind=dp), | intent(out) | :: | DLOGDP(0:LMAXATOM) |
logarithmic !derivate of real wavefunction |
||
| complex(kind=dp), | intent(out) | :: | FZ(IRMD,0:LMAXATOM) | |||
| complex(kind=dp), | intent(out) | :: | HAMF(IRMD,0:LMAXATOM) | |||
| complex(kind=dp), | intent(out) | :: | MASS(IRMD) | |||
| complex(kind=dp), | intent(out) | :: | PZ(IRMD,0:LMAXATOM) | |||
| real(kind=dp), | intent(in) | :: | DROR(IRMD) | |||
| real(kind=dp), | intent(in) | :: | R(IRMD) | |||
| real(kind=dp), | intent(in) | :: | S(0:LMAXATOM) | |||
| real(kind=dp), | intent(in) | :: | VM2Z(IRMD) | |||
| real(kind=dp) | :: | Z | ||||
| integer | :: | IPAN | ||||
| integer, | intent(in) | :: | IRCUT(0:IPAND) | |||
| integer | :: | IDOLDAU | ||||
| integer | :: | LOPT | ||||
| real(kind=dp) | :: | WLDAUAV | ||||
| real(kind=dp), | intent(in) | :: | CUTOFF(IRMD) | |||
| integer | :: | IRMD | ||||
| integer | :: | IPAND | ||||
| integer | :: | LMAXATOM |