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 GetBasis(gaussResult, quiet=False):
"""Get PyQuante representation of a basis from a gaussian output file"""
# Create representation of molecule within PyQuante
PQMol = cclib.bridge.makepyquante(gaussResult.atomcoords[-1], gaussResult.atomnos)
# Get PyQuante representation of basis set
basis = Ints.getbasis(PQMol, gaussResult.basisname)
# Check that PyQuante and g09 have the same basis set ordering
nbasis = gaussResult.nbasis
assert len(basis.bfs) == nbasis, (
"Gaussian and PyQuante have " "different basis sets. Did you specify the same basis for each?"
)
overlap_py = np.array(Ints.getS(basis))
maxdefect = 0.0
if hasattr(gaussResult, "mocoeffs_sao"):
sao = gaussResult.mocoeffs_sao
else:
sao = gaussResult.aooverlaps
if not quiet:
for i, vals in enumerate(zip(overlap_py.flat, sao.flat)):
pq, g9 = vals
x, y = np.unravel_index(i, (nbasis, nbasis))
denom = max(pq, g9)
if denom < 10 ** -13:
continue
if min(pq, g9) == 0:
denom = 1.0
defect = abs((pq - g9) / denom)
if defect > maxdefect:
maxdefect = defect
if defect > 1e-3 and x <= y:
print pq, g9, (x, y), 100 * abs(pq - g9) / denom
print "Maximum error between G09 and PyQuante overlap matrices:", maxdefect
if maxdefect > 1e-3:
print "WARNING!!!! Calculated overlap matrix does not match basis set!"
print "Basis sets might not match!\n\n\n"
return nbasis, basis
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
#Each numbered section refers to coressponding step in Szabo QM Textbook on page 161
from PyQuante import Molecule, Ints
from PyQuante import LA2 as linalg
from PyQuante.NumWrap import eigh, matrixmultiply
from PyQuante import hartree_fock as HF
#Global Variables############################
convergenceLimit = 1.0 * pow(10, -6)
maxCycle = 50
#Section 1############################
#specify a molecule
molecule = Molecule("H2", [(1, (0, 0, 0)), (1, (0, 0, 1)), (8, (-1, 0, 0))])
basisSet = Ints.getbasis(molecule, "sto-3g")
#Section 2############################
#Overlap Matrix
S = Ints.getS(basisSet)
#Follwing Two matrices compose the core Hamiltonian
#KE Matrix
KE = Ints.getT(basisSet)
#External Potential, Nuclear - Electron Attraction
Vext = Ints.getV(basisSet, molecule)
#Form Hcore
Hcore = KE + Vext