def pyq2_dft(atomtuples=[(2,0,0,0)],basis = '6-31G**',maxit=10,xcname='svwn'):
import pyquante2 as pyq2
print ("pyq2 DFT run")
geo = pyq2.molecule(atomtuples)
bfs = pyq2.basisset(geo,name=basis)
i1 = pyq2.onee_integrals(bfs,geo)
i2 = pyq2.twoe_integrals(bfs)
grid = pyq2.grid(geo)
h = i1.T + i1.V
orbe,orbs = pyq2.geigh(h,i1.S)
eold = 0
grid.setbfamps(bfs)
E0 = geo.nuclear_repulsion()
for i in range(maxit):
D = pyq2.dmat(orbs,geo.nocc())
E1 = 2*pyq2.trace2(h,D)
J = i2.get_j(D)
Ej = 2*pyq2.trace2(J,D)
Exc,Vxc = pyq2.get_xc(grid,0.5*D,xcname=xcname)
energy = E0+E1+Ej+Exc
F = h+2*J+Vxc
orbe,orbs = pyq2.geigh(F,i1.S)
print (i,energy,E1,Ej,Exc,E0)
if np.isclose(energy,eold):
break
eold = energy
return energy
def test_mesh():
from pyquante2 import grid,h2o
from pyquante2.viewer.viewer import Shapes,Viewer
h2o_mesh = grid(h2o)
shapes = Shapes(h2o)
shapes.add_points_weights(h2o_mesh.points)
win = Viewer()
win.calllist(shapes.shapelist)
win.run()
return
def test_mesh():
from pyquante2 import grid, h2o
from pyquante2.viewer.viewer import Shapes, Viewer
h2o_mesh = grid(h2o)
shapes = Shapes(h2o)
shapes.add_points_weights(h2o_mesh.points)
win = Viewer()
win.calllist(shapes.shapelist)
win.run()
return
def pyq2_dft(atomtuples=[(2, 0, 0, 0)],
basis='6-31G**',
maxit=10,
xcname='svwn'):
import pyquante2 as pyq2
print("pyq2 DFT run")
geo = pyq2.molecule(atomtuples)
bfs = pyq2.basisset(geo, name=basis)
i1 = pyq2.onee_integrals(bfs, geo)
i2 = pyq2.twoe_integrals(bfs)
grid = pyq2.grid(geo)
h = i1.T + i1.V
orbe, orbs = pyq2.geigh(h, i1.S)
eold = 0
grid.setbfamps(bfs)
E0 = geo.nuclear_repulsion()
for i in range(maxit):
D = pyq2.dmat(orbs, geo.nocc())
E1 = 2 * pyq2.trace2(h, D)
J = i2.get_j(D)
Ej = 2 * pyq2.trace2(J, D)
Exc, Vxc = pyq2.get_xc(grid, 0.5 * D, xcname=xcname)
energy = E0 + E1 + Ej + Exc
F = h + 2 * J + Vxc
orbe, orbs = pyq2.geigh(F, i1.S)
print(i, energy, E1, Ej, Exc, E0)
if np.isclose(energy, eold):
break
eold = energy
return energy
