from PyQuante import SCF,
Molecule
from PyQuante.NumWrap
import arange
from pylab
import *
# Do the lda
calculation:
h2 = Molecule('h2',[(1,(-0.7,0,0)),(1,(0.7,0,0))])
lda = SCF(h2,method="DFT")
lda.iterate()
# Get the items we'll need to
compute the density with
orbs = lda.solver.orbs
bfs = lda.basis_set.get()
nclosed,nopen = h2.get_closedopen()
nbf = len(bfs)
x,y,z =
0,0,0
xs = arange(-1.0,1.1,0.1)
ds = []
for x in xs:
amp_xyz =
0
for i in range(nclosed):
for
j in range(nbf):
amp_xyz
+= orbs[j,i]*bfs[j].amp(x,y,z)
ds.append(amp_xyz**2)
plot(xs,ds)
show()