spinorbit_ham Subroutine
-
- spin-orbit-coupling, potential, KKRhost, KKRimp
- 83 statements
- Source File
public subroutine spinorbit_ham(lmax, lmmaxd, vins, rnew, eryd, zat, cvlight, socscale, nspin, lmpotd, theta, phi, ipan_intervall, rpan_intervall, npan_tot, ncheb, irmdnew, nrmaxd, vnspll, vnspll1, mode)
Uses
-
- mod_rotatespinframe
- mod_runoptions
- mod_constants
- mod_datatypes
- mod_cheb
- mod_spin_orbit_compl
Subroutine that constructs SOC potential for the new solverfrom radial derivative
of vins and adds this to vnspll (output is vnspll1=vnspll+V_SOC)
Note
Chebychev mesh is used for the integration using a matrix-matrix multiplication (equation 5.53-5.54 of Bauer, Phd thesis)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | lmax |
l_max cutoff |
||
| integer, | intent(in) | :: | lmmaxd |
(l_max+1)^2 maximal number in combined L=(l,m) index (L_max) |
||
| real(kind=dp), | intent(in), | dimension(irmdnew, lmpotd, nspin) | :: | vins |
non-sperical input potential in (l,m) basis, separately spin-polarized |
|
| real(kind=dp), | intent(in), | dimension(nrmaxd) | :: | rnew |
radial points of Chebychev mesh |
|
| complex(kind=dp), | intent(in) | :: | eryd |
complex energy |
||
| real(kind=dp), | intent(in) | :: | zat |
atom charge |
||
| real(kind=dp), | intent(in) | :: | cvlight |
speed of light |
||
| real(kind=dp), | intent(in) | :: | socscale |
scaling factor for SOC strength |
||
| integer, | intent(in) | :: | nspin |
number of spin channels |
||
| integer, | intent(in) | :: | lmpotd |
L_max cutoff of potential (from Gaunt coefficients <= 4 l_max) |
||
| real(kind=dp) | :: | theta | ||||
| real(kind=dp) | :: | phi | ||||
| integer, | intent(in), | dimension(0:npan_tot) | :: | ipan_intervall | ||
| real(kind=dp), | intent(in), | dimension(0:npan_tot) | :: | rpan_intervall | ||
| integer, | intent(in) | :: | npan_tot |
total number of Chebychev panels of radial mesh |
||
| integer, | intent(in) | :: | ncheb |
number of Chebychev polynomials (radial points per panel) |
||
| integer, | intent(in) | :: | irmdnew | |||
| integer, | intent(in) | :: | nrmaxd |
maximal number of radial points (NPAN_TOT*NCHEB) |
||
| complex(kind=dp), | intent(in), | dimension(2*lmmaxd, 2*lmmaxd, irmdnew) | :: | vnspll |
input potential in (l,m,s) basis |
|
| complex(kind=dp), | intent(out), | dimension(2*lmmaxd, 2*lmmaxd, irmdnew) | :: | vnspll1 |
output potential (sum of input + V_SOC) in (l,m,s) basis |
|
| character(len=*), | intent(in) | :: | mode |
either '1' or 'transpose', depending whether SOC potential is constructed for right or left solution |