mdirnewang Subroutine
-
- physical-observables, KKRhost
- 61 statements
- Source File
public subroutine mdirnewang(it, nmvec, mvevi, mvphi, mvtet, mvgam, natypd, lmaxd, nmvecmax)
After correcting MVEVI with the Fermi energy value MVEVIEF (outside
this routine) it calculates the new angles of the local frame quantization
axis with respect to the global frame
Note
This routine has been build up from the last part of the original
Munich CALCMVEC() routine.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | it |
Current atom type |
||
| integer, | intent(in) | :: | nmvec | |||
| complex(kind=dp), | intent(in), | dimension(natypd, 3, nmvecmax) | :: | mvevi | ||
| real(kind=dp), | intent(out), | dimension(natypd,nmvecmax) | :: | mvphi | ||
| real(kind=dp), | intent(out), | dimension(natypd,nmvecmax) | :: | mvtet | ||
| real(kind=dp), | intent(out), | dimension(natypd,nmvecmax) | :: | mvgam | ||
| integer, | intent(in) | :: | natypd |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | lmaxd |
Maximum l component in wave function expansion |
||
| integer, | intent(in) | :: | nmvecmax |