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()