For details see Ebert and Mankovsky, PRB 79, 045209 (2009)
R e l a t i v i s t i c
e x c h a n g e
i n t e r a c t i o n s
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(gmat_type) | :: | gmat | ||||
type(tmat_type) | :: | tmat(natom,1) | ||||
integer | :: | natom | ||||
double complex | :: | wez | ||||
double precision | :: | Jijmatrix(3,3,natom,natom) | ||||
double precision | :: | Aimatrix(3,natom) |
M a t r i x
e l e m e n t s
o f
B x c
f o r
t h e
e x c h a n g e
i n t e r a c t i o n s
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(wavefunction_type) | :: | wavefunction | ||||
double complex | :: | deltaTmat(lmsize,lmsize,3) | ||||
type(CELL_TYPENEW) | :: | cellnew | ||||
type(gauntcoeff_type) | :: | gauntcoeff | ||||
double precision | :: | theta | ||||
double precision | :: | phi | ||||
integer | :: | lmmax | ||||
integer | :: | lmsize | ||||
integer | :: | lmax | ||||
integer | :: | lmpot | ||||
integer | :: | nrmax |
P a u l i
m a t r i c e s
t r a n s f o r m e d
f r o m
t h e
g l o b a l
t o
t h e
l o c a l
f r a m e
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
double complex | :: | lambda(2,2,3) | ||||
double precision | :: | theta | ||||
double precision | :: | phi |
I n i t i a l i z a t i o n
o f
P a u l i
m a t r i c e s
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
double complex | :: | sigma(2,2,3) |
O u t p u t
o f
e x c h a n g e
i n t e r a c t i o n s
t o
f i l e s
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
integer | :: | natom | ||||
double precision | :: | Jijmatrix(3,3,natom,natom) | ||||
double precision | :: | Aimatrix(3,natom) | ||||
type(DENSITY_TYPE), | allocatable | :: | density(:) | |||
integer | :: | ITSCF |