def pyq1_dft(atomtuples=[(2, (0, 0, 0))],
basis='6-31G**',
maxit=10,
xcname='SVWN'):
from PyQuante import Ints, settings, Molecule
from PyQuante.dft import getXC
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens, geigh, trace2
from PyQuante.Ints import getJ
print("PyQ1 DFT run")
atoms = Molecule('Pyq1', atomlist=atomtuples)
bfs = Ints.getbasis(atoms, basis=basis)
S, h, Ints = Ints.getints(bfs, atoms)
nclosed, nopen = nel // 2, nel % 2
assert nopen == 0
enuke = atoms.get_enuke()
grid_nrad = settings.DFTGridRadii
grid_fineness = settings.DFTGridFineness
gr = MolecularGrid(atoms, grid_nrad, grid_fineness)
gr.set_bf_amps(bfs)
orbe, orbs = geigh(h, S)
eold = 0
for i in range(maxit):
D = mkdens(orbs, 0, nclosed)
gr.setdens(D)
J = getJ(Ints, D)
Exc, Vxc = getXC(gr, nel, functional=xcname)
F = h + 2 * J + Vxc
orbe, orbs = geigh(F, S)
Ej = 2 * trace2(D, J)
Eone = 2 * trace2(D, h)
energy = Eone + Ej + Exc + enuke
print(i, energy, Eone, Ej, Exc, enuke)
if np.isclose(energy, eold):
break
eold = energy
return energy
def pyq1_dft(atomtuples=[(2,(0,0,0))],basis = '6-31G**',maxit=10,
xcname='SVWN'):
from PyQuante import Ints,settings,Molecule
from PyQuante.dft import getXC
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens,geigh,trace2
from PyQuante.Ints import getJ
print ("PyQ1 DFT run")
atoms = Molecule('Pyq1',atomlist=atomtuples)
bfs = Ints.getbasis(atoms,basis=basis)
S,h,Ints = Ints.getints(bfs,atoms)
nclosed,nopen = nel//2,nel%2
assert nopen==0
enuke = atoms.get_enuke()
grid_nrad = settings.DFTGridRadii
grid_fineness = settings.DFTGridFineness
gr = MolecularGrid(atoms,grid_nrad,grid_fineness)
gr.set_bf_amps(bfs)
orbe,orbs = geigh(h,S)
eold = 0
for i in range(maxit):
D = mkdens(orbs,0,nclosed)
gr.setdens(D)
J = getJ(Ints,D)
Exc,Vxc = getXC(gr,nel,functional=xcname)
F = h+2*J+Vxc
orbe,orbs = geigh(F,S)
Ej = 2*trace2(D,J)
Eone = 2*trace2(D,h)
energy = Eone + Ej + Exc + enuke
print (i,energy,Eone,Ej,Exc,enuke)
if np.isclose(energy,eold):
break
eold = energy
return energy
def pyq1_rohf(atomtuples=[(2,(0,0,0))],basis = '6-31G**',maxit=10,mult=3):
from PyQuante import Ints,settings,Molecule
from PyQuante.hartree_fock import get_energy
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens,geigh,trace2,simx
from PyQuante.Ints import getJ,getK
print ("PyQ1 ROHF run")
atoms = Molecule('Pyq1',atomlist=atomtuples,multiplicity=mult)
bfs = Ints.getbasis(atoms,basis=basis)
S,h,I2e = Ints.getints(bfs,atoms)
nbf = norbs = len(bfs)
nel = atoms.get_nel()
nalpha,nbeta = atoms.get_alphabeta()
enuke = atoms.get_enuke()
orbe,orbs = geigh(h,S)
eold = 0
for i in range(maxit):
Da = mkdens(orbs,0,nalpha)
Db = mkdens(orbs,0,nbeta)
Ja = getJ(I2e,Da)
Jb = getJ(I2e,Db)
Ka = getK(I2e,Da)
Kb = getK(I2e,Db)
Fa = h+Ja+Jb-Ka
Fb = h+Ja+Jb-Kb
energya = get_energy(h,Fa,Da)
energyb = get_energy(h,Fb,Db)
eone = (trace2(Da,h) + trace2(Db,h))/2
etwo = (trace2(Da,Fa) + trace2(Db,Fb))/2
energy = (energya+energyb)/2 + enuke
print (i,energy,eone,etwo,enuke)
if abs(energy-eold) < 1e-5: break
eold = energy
Fa = simx(Fa,orbs)
Fb = simx(Fb,orbs)
# Building the approximate Fock matrices in the MO basis
F = 0.5*(Fa+Fb)
K = Fb-Fa
# The Fock matrix now looks like
# F-K | F + K/2 | F
# ---------------------------------
# F + K/2 | F | F - K/2
# ---------------------------------
# F | F - K/2 | F + K
# 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]
orbe,mo_orbs = np.linalg.eigh(F)
orbs = np.dot(orbs,mo_orbs)
return energy,orbe,orbs
def pyq1_rohf(atomtuples=[(2, (0, 0, 0))], basis='6-31G**', maxit=10, mult=3):
from PyQuante import Ints, settings, Molecule
from PyQuante.hartree_fock import get_energy
from PyQuante.MG2 import MG2 as MolecularGrid
from PyQuante.LA2 import mkdens, geigh, trace2, simx
from PyQuante.Ints import getJ, getK
print("PyQ1 ROHF run")
atoms = Molecule('Pyq1', atomlist=atomtuples, multiplicity=mult)
bfs = Ints.getbasis(atoms, basis=basis)
S, h, I2e = Ints.getints(bfs, atoms)
nbf = norbs = len(bfs)
nel = atoms.get_nel()
nalpha, nbeta = atoms.get_alphabeta()
enuke = atoms.get_enuke()
orbe, orbs = geigh(h, S)
eold = 0
for i in range(maxit):
Da = mkdens(orbs, 0, nalpha)
Db = mkdens(orbs, 0, nbeta)
Ja = getJ(I2e, Da)
Jb = getJ(I2e, Db)
Ka = getK(I2e, Da)
Kb = getK(I2e, Db)
Fa = h + Ja + Jb - Ka
Fb = h + Ja + Jb - Kb
energya = get_energy(h, Fa, Da)
energyb = get_energy(h, Fb, Db)
eone = (trace2(Da, h) + trace2(Db, h)) / 2
etwo = (trace2(Da, Fa) + trace2(Db, Fb)) / 2
energy = (energya + energyb) / 2 + enuke
print(i, energy, eone, etwo, enuke)
if abs(energy - eold) < 1e-5: break
eold = energy
Fa = simx(Fa, orbs)
Fb = simx(Fb, orbs)
# Building the approximate Fock matrices in the MO basis
F = 0.5 * (Fa + Fb)
K = Fb - Fa
# The Fock matrix now looks like
# F-K | F + K/2 | F
# ---------------------------------
# F + K/2 | F | F - K/2
# ---------------------------------
# F | F - K/2 | F + K
# 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]
orbe, mo_orbs = np.linalg.eigh(F)
orbs = np.dot(orbs, mo_orbs)
return energy, orbe, orbs