mod_strmat Module

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).


Subroutines

public subroutine strmat(alat, lpot, naez, ngmax, nrmax, nsg, nsr, nshlg, nshlr, gn, rm, qi0, smat, vol, iprint, lassld, lmxspd, naezd)

Author
B. Drittler
License
Creative Commons License
Category
electrostatics, geometry, k-points, KKRhost

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 } \ )

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Arguments

Type IntentOptional 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