def dissoc(**opts):
rmin = opts.get('rmin',0.65)
rmax = opts.get('rmax',1.01)
step = opts.get('step',0.05)
doplot = opts.get('doplot',False)
rs = arange(rmin,rmax,step)
E = []
for r in rs:
en = main(r=r,**opts)
print "%.3f %.5f" % (r,en)
E.append(en)
if doplot:
from pylab import plot
plot(rs,E,'go-')
return
def dissoc(**opts):
rmin = opts.get('rmin', 0.65)
rmax = opts.get('rmax', 1.01)
step = opts.get('step', 0.05)
doplot = opts.get('doplot', False)
rs = arange(rmin, rmax, step)
E = []
for r in rs:
lih = Molecule('lih',
atomlist=[(3, (0, 0, 0)), (1, (0, 0, r))],
units='Angs')
en, orbe, orbs = dft(lih, **opts)
print "%.3f %.5f" % (r, en)
E.append(en)
if doplot:
from pylab import plot
plot(rs, E, 'bo-')
return
def dissoc(**opts):
rmin = opts.get('rmin',0.65)
rmax = opts.get('rmax',1.01)
step = opts.get('step',0.05)
doplot = opts.get('doplot',False)
rs = arange(rmin,rmax,step)
E = []
for r in rs:
lih = Molecule('lih',
atomlist = [(3,(0,0,0)),
(1,(0,0,r))],
units='Angs')
en,orbe,orbs = dft(lih,**opts)
print "%.3f %.5f" % (r,en)
E.append(en)
if doplot:
from pylab import plot
plot(rs,E,'bo-')
return
# Do the lda calculation:
h2 = Molecule('h2', [(1, (-0.7, 0, 0)), (1, (0.7, 0, 0))])
hf = SCF(h2, method="UHF", basis="6-31G**")
hf.iterate()
# print some info:
print "UHF Results: energy =", hf.energy
print "orbital energies:", hf.solvera.orbe
# Get the items we'll need to compute the density with
orbs = hf.solvera.orbs
bfs = hf.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)
savefig("h2-uhf-dens-x.png", dpi=72)
# optionally plot it if you want:
#show()