Type | Visibility | Attributes | Name | Initial | |||
---|---|---|---|---|---|---|---|
type(type_bfield), | public, | save | :: | bfield |
T y p e
u s e d
i n
t _ p a r a m s
t o
s t o r e
a l l
r e l e v a n t
i n f o r m a t i o n
f o r
b f i e l d s
a n d
c o n s t r a i n i n g
f i e l d s
Type | Visibility | Attributes | Name | Initial | |||
---|---|---|---|---|---|---|---|
logical, | public | :: | lbfield | = | .False. | ||
logical, | public | :: | lbfield_constr | = | .False. | ||
logical, | public | :: | lbfield_all | = | .False. | ||
logical, | public | :: | lbfield_trans | = | .False. | ||
logical, | public | :: | lbfield_mt | = | .False. | ||
logical, | public | :: | ltorque | = | .False. | ||
integer, | public | :: | ibfield | = | 0 | ||
integer, | public | :: | ibfield_constr | = | 0 | ||
integer, | public | :: | itscf0 | = | 0 | ||
integer, | public | :: | itscf1 | = | 10000 | ||
real(kind=dp), | public, | dimension (:,:), allocatable | :: | bfield | |||
real(kind=dp), | public, | dimension (:), allocatable | :: | bfield_strength | |||
real(kind=dp), | public, | dimension (:,:), allocatable | :: | bfield_constr | |||
real(kind=dp), | public, | dimension (:), allocatable | :: | theta | |||
real(kind=dp), | public, | dimension (:), allocatable | :: | phi | |||
real(kind=dp), | public, | dimension (:,:,:,:), allocatable | :: | thetallmat | |||
real(kind=dp), | public, | dimension(:,:), allocatable | :: | mag_torque |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
integer, | intent(in) | :: | ifile | |||
integer, | intent(out) | :: | ios |
A l l o c a t e
i n i t i a l
m a g n e t i c
f i e l d
p a r a m e t e r s
t o
b e
b r o a d c a s t e d
v i a
m p i
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(type_bfield), | intent(inout) | :: | bfield | |||
integer, | intent(in) | :: | natyp | |||
logical, | intent(in) | :: | lbfield | |||
logical, | intent(in) | :: | lbfield_constr | |||
logical, | intent(in) | :: | lbfield_all | |||
logical, | intent(in) | :: | lbfield_trans | |||
logical, | intent(in) | :: | lbfield_mt | |||
logical, | intent(in) | :: | ltorque | |||
integer, | intent(in) | :: | ibfield | |||
integer, | intent(in) | :: | ibfield_constr | |||
integer, | intent(in) | :: | itscf0 | |||
integer, | intent(in) | :: | itscf1 | |||
integer, | intent(in) | :: | npan_log | |||
integer, | intent(in) | :: | npan_eq | |||
integer, | intent(in) | :: | ncheb | |||
integer, | intent(in) | :: | ntotd | |||
integer, | intent(in) | :: | nfund | |||
integer, | intent(in) | :: | ncelld | |||
integer, | intent(in) | :: | lmax | |||
integer, | intent(in) | :: | iend | |||
integer, | intent(in), | dimension (natyp) | :: | ntcell | ||
integer, | intent(in), | dimension (0:ntotd, natyp) | :: | ipan_intervall | ||
integer, | intent(in), | dimension (1:(2*lmax+1)**2,natyp) | :: | ifunm | ||
integer, | intent(in), | dimension (ncleb, 4) | :: | icleb |
Pointer array |
|
real(kind=dp), | intent(in), | dimension (ncleb) | :: | cleb |
GAUNT coefficients (GAUNT) |
|
real(kind=dp), | intent(in), | dimension (ntotd*(ncheb+1), nfund, ncelld) | :: | thetasnew |
interpolated shape function in Chebychev radial mesh |
W r i t e s
t h e
a t o m - w i s e
c o n s t r a i n i n g
f i e l d
t o
b c o n s t r _ o u t . d a t
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
integer, | intent(in) | :: | natyp | |||
real(kind=dp), | intent(in), | dimension(4,natyp) | :: | bconstr_in |
bx, by, bz, mspin |
|
real(kind=dp), | intent(inout), | dimension(natyp,3) | :: | bconstr_out |
bx, by, bz |
R e a d s
t h e
a t o m - w i s e
c o n s t r a i n i n g
f i e l d
f r o m
b c o n s t r . d a t
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
integer, | intent(in) | :: | natyp | |||
real(kind=dp), | intent(out), | dimension(natyp,3) | :: | bconstr_out |
bx, by, bz |
R e a d s
t h e
a t o m - w i s e
m a g n e t i c
f i e l d
f r o m
b f i e l d . d a t
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(type_bfield), | intent(inout) | :: | bfield | |||
integer, | intent(in) | :: | natyp |
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
integer, | intent(in) | :: | natom |
A d d s
m a g n e t i c
f i e l d
t o
t h e
L L '
e x p a n s i o n
o f
t h e
p o t e n t i a l
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(type_bfield), | intent(in) | :: | bfield | |||
integer, | intent(in) | :: | iatom | |||
integer, | intent(in) | :: | lmax | |||
integer, | intent(in) | :: | nspin | |||
integer, | intent(in) | :: | irmdnew | |||
integer, | intent(in) | :: | imt1 | |||
integer, | intent(in) | :: | iend | |||
integer, | intent(in) | :: | ncheb | |||
real(kind=dp), | intent(in) | :: | theta | |||
real(kind=dp), | intent(in) | :: | phi | |||
integer, | intent(in), | dimension (1:(2*lmax+1)**2) | :: | ifunm | ||
integer, | intent(in), | dimension (ncleb, 4) | :: | icleb |
Pointer array |
|
real(kind=dp), | intent(in), | dimension (ncleb) | :: | cleb |
GAUNT coefficients (GAUNT) ! CHECK THE DIMENSION AND HOW IT IS USED!!! |
|
real(kind=dp), | intent(in), | dimension (irmdnew, nfund) | :: | thetasnew | ||
character(len=*), | intent(in) | :: | mode |
either '1' or 'transpose', depending whether SOC potential is constructed for right or left solution |
||
complex(kind=dp), | intent(in), | dimension(lmmaxd, lmmaxd, irmdnew) | :: | vnspll0 |
input potential in (l,m,s) basis |
|
complex(kind=dp), | intent(out), | dimension(lmmaxd, lmmaxd, irmdnew) | :: | vnspll1 |
input potential in (l,m,s) basis |
|
real(kind=dp), | intent(in), | dimension(1:(lmax+1)**2,1:(lmax+1)**2,1:irmdnew) | :: | thetansll |
S h a p e
f u n c t i o n
L L '
e x p a n s i o n
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
real(kind=dp), | intent(out), | dimension((lmax+1)**2,(lmax+1)**2,irmdnew) | :: | thetansll | ||
integer, | intent(in) | :: | lmax | |||
integer, | intent(in) | :: | imt1 | |||
integer, | intent(in) | :: | iend | |||
integer, | intent(in) | :: | irmdnew | |||
real(kind=dp), | intent(in), | dimension (irmdnew, nfund) | :: | thetasnew | ||
integer, | intent(in), | dimension (1:(2*lmax+1)**2) | :: | ifunm | ||
integer, | intent(in), | dimension (ncleb, 4) | :: | icleb |
Pointer array |
|
real(kind=dp), | intent(in), | dimension (ncleb) | :: | cleb |
GAUNT coefficients (GAUNT) |