mod_regsol Module
- B. Drittler
-
- 181 statements
- Source File
Calculates the regular solution of the schroedinger equation or in semi relativistic
approximation for a spherically averaged potential and given energy.
To archieve greater presion the leading power (in schroedinger 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: LDA+U included
Uses
-
- mod_datatypes
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, lmaxd)
- Author
- B. Drittler
- License
- Category
- lda+u, 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) | :: | cvlight | ||||
| complex(kind=dp) | :: | e | ||||
| integer | :: | nsra | ||||
| complex(kind=dp) | :: | dlogdp(0:lmaxd) | ||||
| complex(kind=dp) | :: | fz(irmd,0:lmaxd) | ||||
| complex(kind=dp) | :: | hamf(irmd,0:lmaxd) | ||||
| complex(kind=dp) | :: | mass(irmd) | ||||
| complex(kind=dp) | :: | pz(irmd,0:lmaxd) | ||||
| real(kind=dp) | :: | dror(irmd) | ||||
| real(kind=dp) | :: | r(irmd) | ||||
| real(kind=dp) | :: | s(0:lmaxd) | ||||
| real(kind=dp) | :: | vm2z(irmd) | ||||
| real(kind=dp) | :: | z | ||||
| integer | :: | ipan | ||||
| integer | :: | ircut(0:ipand) | ||||
| integer | :: | idoldau | ||||
| integer | :: | lopt | ||||
| real(kind=dp) | :: | wldauav | ||||
| real(kind=dp) | :: | cutoff(irmd) | ||||
| integer | :: | irmd | ||||
| integer | :: | ipand | ||||
| integer | :: | lmaxd |