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 pyq2_rohf(atomtuples=[(2, 0, 0, 0)],
basis='6-31G**',
maxit=10,
xcname='svwn',
mult=3):
import pyquante2 as pyq2
print("pyq2 ROHF run")
geo = pyq2.molecule(atomtuples, multiplicity=mult)
bfs = pyq2.basisset(geo, name=basis)
i1 = pyq2.onee_integrals(bfs, geo)
i2 = pyq2.twoe_integrals(bfs)
h = i1.T + i1.V
orbe, orbs = pyq2.geigh(h, i1.S)
eold = 0
E0 = geo.nuclear_repulsion()
nalpha, nbeta = geo.nup(), geo.ndown()
norbs = len(bfs)
for i in range(maxit):
Da = pyq2.dmat(orbs, nalpha)
Db = pyq2.dmat(orbs, nbeta)
E1 = 0.5 * pyq2.trace2(Da + Db, h)
Ja, Ka = i2.get_j(Da), i2.get_k(Da)
Jb, Kb = i2.get_j(Db), i2.get_k(Db)
Fa = h + Ja + Jb - Ka
Fb = h + Ja + Jb - Kb
E2 = 0.5 * (pyq2.trace2(Fa, Da) + pyq2.trace2(Fb, Db))
energy = E0 + E1 + E2
print(energy, E1, E2, E0)
Fa = pyq2.utils.simx(Fa, orbs)
Fb = pyq2.utils.simx(Fb, orbs)
F = 0.5 * (Fa + Fb)
K = Fb - Fa
# Make explicit slice objects to simplify this
do = slice(0, nbeta)
so = slice(nbeta, nalpha)
uo = slice(nalpha, norbs)
F[do, do] -= K[do, do]
F[uo, uo] += K[uo, uo]
F[do, so] += 0.5 * K[do, so]
F[so, do] += 0.5 * K[so, do]
F[so, uo] -= 0.5 * K[so, uo]
F[uo, so] -= 0.5 * K[uo, so]
E, cmo = np.linalg.eigh(F)
orbs = np.dot(orbs, cmo)
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
def pyq2_rohf(atomtuples=[(2,0,0,0)],basis = '6-31G**',maxit=10,xcname='svwn',
mult=3):
import pyquante2 as pyq2
print ("pyq2 ROHF run")
geo = pyq2.molecule(atomtuples,multiplicity=mult)
bfs = pyq2.basisset(geo,name=basis)
i1 = pyq2.onee_integrals(bfs,geo)
i2 = pyq2.twoe_integrals(bfs)
h = i1.T + i1.V
orbe,orbs = pyq2.geigh(h,i1.S)
eold = 0
E0 = geo.nuclear_repulsion()
nalpha,nbeta = geo.nup(),geo.ndown()
norbs = len(bfs)
for i in range(maxit):
Da = pyq2.dmat(orbs,nalpha)
Db = pyq2.dmat(orbs,nbeta)
E1 = 0.5*pyq2.trace2(Da+Db,h)
Ja,Ka = i2.get_j(Da),i2.get_k(Da)
Jb,Kb = i2.get_j(Db),i2.get_k(Db)
Fa = h + Ja + Jb - Ka
Fb = h + Ja + Jb - Kb
E2 = 0.5*(pyq2.trace2(Fa,Da)+pyq2.trace2(Fb,Db))
energy = E0+E1+E2
print (energy,E1,E2,E0)
Fa = pyq2.utils.simx(Fa,orbs)
Fb = pyq2.utils.simx(Fb,orbs)
F = 0.5*(Fa+Fb)
K = Fb-Fa
# Make explicit slice objects to simplify this
do = slice(0,nbeta)
so = slice(nbeta,nalpha)
uo = slice(nalpha,norbs)
F[do,do] -= K[do,do]
F[uo,uo] += K[uo,uo]
F[do,so] += 0.5*K[do,so]
F[so,do] += 0.5*K[so,do]
F[so,uo] -= 0.5*K[so,uo]
F[uo,so] -= 0.5*K[uo,so]
E,cmo = np.linalg.eigh(F)
orbs = np.dot(orbs,cmo)
return