spinmix_broyden Subroutine
- Philipp Ruessmann
-
- KKRhost
- 82 statements
- Source File
private subroutine spinmix_broyden(iter, natyp, angles_new, totmoment_atoms, iounit)
Uses
-
- mod_runoptions
- mod_constants
- global_variables
- mod_datatypes
- mod_wunfiles
- mod_broyden
Perform spin mixing of nonco angles by first creating magentization vectors that are then mixed (should be more stable than mixing the angles directly) MdSD: criterion to fix angles (see also rhovalnew)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | iter |
iteration counter |
||
| integer, | intent(in) | :: | natyp |
number of atoms (array dimensions) |
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| real(kind=dp), | intent(in) | :: | angles_new(2,natyp) |
new directions of the nonco angles |
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| real(kind=dp), | intent(in) | :: | totmoment_atoms(natyp) |
length of the magentization vectors |
||
| integer, | intent(in) | :: | iounit |
output unit where the nonco_angles output file is written |