Calculation of lattice sums for
in the case of , is omitted. Rhe ewald method is used to
perform the lattice summations the splitting parameter is set equal
( is the lattice constant).
If the contribution of the last shell of the direct and the reciprocal lattice
is greater than 1.0e-8
a message is written
Note
V. Popescu May 2004: Dimension of arrays GN,RM changed from (4,*)
to
(3,*)
, the 4th one not being used (see also lattice3d
).
C a l c u l a t i o n
o f
l a t t i c e
s u m s
f o r
\ ( l
\ l e q
2 l _ { p o t } \ )
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
real(kind=dp) | :: | alat | ||||
integer | :: | lpot | ||||
integer | :: | naez | ||||
integer | :: | ngmax | ||||
integer | :: | nrmax | ||||
integer | :: | nsg(*) | ||||
integer | :: | nsr(*) | ||||
integer | :: | nshlg | ||||
integer | :: | nshlr | ||||
real(kind=dp) | :: | gn(3,*) | ||||
real(kind=dp) | :: | rm(3,*) | ||||
real(kind=dp) | :: | qi0(3,*) | ||||
real(kind=dp) | :: | smat(lmxspd,naezd,*) | ||||
real(kind=dp) | :: | vol | ||||
integer | :: | iprint | ||||
integer | :: | lassld | ||||
integer | :: | lmxspd | ||||
integer | :: | naezd |