
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
Calculates the regular solution of the schroedinger eq !uation or in semi relativistic approximation for a spherically averaged potential and given energy
| 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 |