mod_dysonvirtatom Module
this is part of the 'u-transformation' (see PhD David Bauer) which can be used to shift positions of impurity atoms with respect to their original position. It is intended for relaxations of impurities
Subroutines
public subroutine dysonvirtatom(natom, ntotatom, lmsizehost, gmathost, tmat, killatom, isvatom, lmaxatom, gmatimp, nlmhostnew, lattice_relax, NSOC)
- License
- Category
- KKRimp, geometry, structural-greensfunction
D y s o n
e q u a t i o n
f o r
t h e
v i r t u a l
a t o m
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | natom |
Number of atoms in impurity cluster, excl. "killed atoms" |
||
| integer, | intent(in) | :: | ntotatom |
Number of host sites where GF is read in, incl. "killed atoms" |
||
| integer, | intent(in) | :: | lmsizehost |
Host lm-max * NSOC (see below for NSOC) |
||
| double complex, | intent(in) | :: | gmathost(ntotatom*lmsizehost,ntotatom*lmsizehost) | |||
| double complex, | intent(in) | :: | tmat(lmsizehost,lmsizehost,ntotatom) | |||
| integer, | intent(in) | :: | killatom(ntotatom) | |||
| integer, | intent(in) | :: | isvatom(ntotatom) | |||
| integer, | intent(in) | :: | lmaxatom(ntotatom) |
lmax to be used for specific atom |
||
| double complex, | intent(out), | allocatable | :: | gmatimp(:,:) | ||
| integer | :: | nlmhostnew | ||||
| integer, | intent(in) | :: | lattice_relax | |||
| integer, | intent(in) | :: | NSOC |
=2 if host-GF is 2x2 in spin space; =1 otherwise |
public subroutine matmat_dcdc(mat1, mat2, matout)
- License
- Category
- KKRimp, numerical-tools
M a t r i x
m u l t i p l i c a t i o n
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double complex, | intent(in) | :: | mat1(:,:) | |||
| double complex, | intent(in) | :: | mat2(:,:) | |||
| double complex | :: | matout(size(mat1,1),size(mat2,2)) |