mod_mixnocospin Module
- Philipp Ruessmann
-
- 158 statements
- Source File
See also mixbroydenspin of impurity code for reference to broyden spin mixing
Subroutines
public subroutine spinmix_noco(iter, natyp, theta, phi, fixdir, angles_new, totmoment, iounit)
- Author
- Philipp Ruessmann
- License
- Category
- KKRhost
Wrapper for spin miging of nonco angles
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | iter |
iteration counter |
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| integer, | intent(in) | :: | natyp |
number of atoms (array dimensions) |
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| real(kind=dp), | intent(in), | dimension (natyp) | :: | theta |
theta nonco angles in rad |
|
| real(kind=dp), | intent(in), | dimension (natyp) | :: | phi |
phi nonco angles in rad |
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| logical, | intent(in), | dimension(natyp) | :: | fixdir |
booleans to fix nocon angles |
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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(natyp) |
length of the magentization vectors |
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| integer, | intent(in) | :: | iounit |
output unit where the nonco_angles output file is written |
private subroutine spinmix_broyden(iter, natyp, angles_new, totmoment_atoms, iounit)
- Author
- Philipp Ruessmann
- License
- Category
- KKRhost
Do Broyden spin mixing for noncollinear magnetic moment directions
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | iter |
iteration counter |
||
| integer, | intent(in) | :: | natyp |
number of atoms (array dimensions) |
||
| 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 |