1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
|
subroutine ldaec(rs,zet,ec)
c uniform-gas correlation of perdew and wang 1991
c calculates the local correlation energy within the lda approx.
c input rs : seitz radius
c input zet : relative spin polarization
c output ec : correlation energy per electron
implicit double precision (a-h,o-z)
data gam,fzz/0.5198421d0,1.709921d0/
data thrd4/1.333333333333d0/
f = ((1.d0+zet)**thrd4+(1.d0-zet)**thrd4-2.d0)/gam
call gcor(0.0310907d0,0.21370d0,7.5957d0,3.5876d0,1.6382d0,
1 0.49294d0,1.00d0,rs,eu,eurs)
call gcor(0.01554535d0,0.20548d0,14.1189d0,6.1977d0,3.3662d0,
1 0.62517d0,1.00d0,rs,ep,eprs)
call gcor(0.0168869d0,0.11125d0,10.357d0,3.6231d0,0.88026d0,
1 0.49671d0,1.00d0,rs,alfm,alfrsm)
c alfm is minus the spin stiffness alfc
z4 = zet**4
ec = eu*(1.d0-f*z4)+ep*f*z4-alfm*f*(1.d0-z4)/fzz
return
end
|
