For details see vinters2010; also used to construct the intercell potential of the host
Type | Visibility | Attributes | Name | Initial | |||
---|---|---|---|---|---|---|---|
real(kind=8), | public, | allocatable | :: | CLEB(:,:) | |||
integer, | public, | allocatable | :: | ICLEB(:,:) | |||
integer, | public | :: | iend | ||||
integer, | public | :: | ncleb | ||||
integer, | public | :: | first | = | 1 | ||
integer, | public | :: | amnlmaxpot |
S t r u c t u r e
c o n s t a n t s
f o r
t h e
i n t e r s i t e
p o t e n t i a l
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
integer | :: | jatom | ||||
real(kind=8) | :: | amat(ntotatom,(lpotmax+1)**2,(lpotmax+1)**2) | ||||
real(kind=8) | :: | bmat(ntotatom,(lpotmax+1)**2) | ||||
real(kind=8) | :: | alat | ||||
type(gauntcoeff_type), | intent(in) | :: | gauntcoeff | |||
integer | :: | lpotmax | ||||
integer | :: | ntotatom | ||||
real(kind=8) | :: | ratom(3,ntotatom) |