def test():
from Ints import getbasis, getints, get2JmK
from hartree_fock import get_nel, get_enuke, get_energy
from LA2 import geigh, mkdens
from IO import mtx2file
from Molecule import Molecule
ConvCriteria = 0.00001
MaxIt = 30
h2o = Molecule("h2o", [(8, (0, 0, 0)), (1, (1.0, 0, 0)), (1, (0, 1.0, 0))], units="Angstrom")
bfs = getbasis(h2o)
S, h, Ints = getints(bfs, h2o)
orbe, orbs = geigh(h, S)
nel = get_nel(h2o)
nocc = int(nel / 2)
enuke = get_enuke(h2o)
eold = 0.0
avg = DIIS2(S)
for i in range(30):
D = mkdens(orbs, 0, nocc)
mtx2file(D)
G = get2JmK(Ints, D)
F = h + G
F = avg.getF(F, D) # do the DIIS extrapolation
orbe, orbs = geigh(F, S)
energy = get_energy(h, F, D, enuke)
print i + 1, energy
if abs(energy - eold) < ConvCriteria:
break
eold = energy
return
def test():
from Ints import getbasis, getints, get2JmK
from hartree_fock import get_nel, get_enuke, get_energy
from LA2 import geigh, mkdens
from IO import mtx2file
from Molecule import Molecule
ConvCriteria = 0.00001
MaxIt = 30
h2o = Molecule('h2o', [(8, (0, 0, 0)), (1, (1., 0, 0)), (1, (0, 1., 0))],
units='Angstrom')
bfs = getbasis(h2o)
S, h, Ints = getints(bfs, h2o)
orbe, orbs = geigh(h, S)
nel = get_nel(h2o)
nocc = int(nel / 2)
enuke = get_enuke(h2o)
eold = 0.
avg = DIIS2(S)
for i in xrange(30):
D = mkdens(orbs, 0, nocc)
mtx2file(D)
G = get2JmK(Ints, D)
F = h + G
F = avg.getF(F, D) # do the DIIS extrapolation
orbe, orbs = geigh(F, S)
energy = get_energy(h, F, D, enuke)
print i + 1, energy
if abs(energy - eold) < ConvCriteria: break
eold = energy
return
def rhf(atoms,**opts):
"""\
rhf(atoms,**opts) - Closed-shell HF driving routine
atoms A Molecule object containing the molecule
Options: Value Description
-------- ----- -----------
ConvCriteria 1e-4 Convergence Criteria
MaxIter 20 Maximum SCF iterations
DoAveraging True Use DIIS for accelerated convergence (default)
False No convergence acceleration
ETemp False Use ETemp value for finite temperature DFT (default)
float Use (float) for the electron temperature
bfs None The basis functions to use. List of CGBF's
basis_data None The basis data to use to construct bfs
integrals None The one- and two-electron integrals to use
If not None, S,h,Ints
orbs None If not none, the guess orbitals
"""
ConvCriteria = opts.get('ConvCriteria',1e-10)
MaxIter = opts.get('MaxIter',20)
DoAveraging = opts.get('DoAveraging',False)
ETemp = opts.get('ETemp',False)
logger.info("RHF calculation on %s" % atoms.name)
bfs = opts.get('bfs',None)
if not bfs:
basis_data = opts.get('basis_data',None)
bfs = getbasis(atoms,basis_data)
nclosed,nopen = atoms.get_closedopen()
nocc = nclosed
assert(nopen == 0), "SCF currently only works for closed-shell systems"
logger.info("Nbf = %d" % len(bfs))
logger.info("Nclosed = %d" % nclosed)
integrals = opts.get('integrals', None)
if integrals:
S,h,Ints = integrals
else:
S,h,Ints = getints(bfs,atoms)
nel = atoms.get_nel()
orbs = opts.get('orbs',None)
if orbs is None: orbe,orbs = geigh(h,S)
enuke = atoms.get_enuke()
eold = 0.
if DoAveraging:
logger.info("Using DIIS averaging")
avg = DIIS(S)
logging.debug("Optimization of HF orbitals")
for i in xrange(MaxIter):
if ETemp:
efermi = get_efermi(nel,orbe,ETemp)
occs = get_fermi_occs(efermi,orbe,ETemp)
D = mkdens_occs(orbs,occs)
entropy = get_entropy(occs,ETemp)
else:
D = mkdens(orbs,0,nocc)
G = get2JmK(Ints,D)
F = h+G
if DoAveraging: F = avg.getF(F,D)
orbe,orbs = geigh(F,S)
energy = get_energy(h,F,D,enuke)
if ETemp:
energy += entropy
logging.debug("%d %f" % (i,energy))
if abs(energy-eold) < ConvCriteria: break
logger.info("Iteration: %d Energy: %f EnergyVar: %f"%(i,energy,abs(energy-eold)))
eold = energy
if i < MaxIter:
logger.info("PyQuante converged in %d iterations" % i)
else:
logger.warning("PyQuante failed to converge after %d iterations"
% MaxIter)
logger.info("Final HF energy for system %s is %f" % (atoms.name,energy))
return energy,orbe,orbs
def get_fock(D,Ints,h):
"Return the HF Fock matrix"
return h + get2JmK(Ints,D)
def rhf(atoms, **kwargs):
"""\
rhf(atoms,**kwargs) - Closed-shell HF driving routine
atoms A Molecule object containing the molecule
Options: Value Description
-------- ----- -----------
ConvCriteria 1e-4 Convergence Criteria
MaxIter 20 Maximum SCF iterations
DoAveraging True Use DIIS for accelerated convergence (default)
False No convergence acceleration
ETemp False Use ETemp value for finite temperature DFT (default)
float Use (float) for the electron temperature
bfs None The basis functions to use. List of CGBF's
basis_data None The basis data to use to construct bfs
integrals None The one- and two-electron integrals to use
If not None, S,h,Ints
orbs None If not none, the guess orbitals
"""
ConvCriteria = kwargs.get('ConvCriteria', settings.ConvergenceCriteria)
MaxIter = kwargs.get('MaxIter', settings.MaxIter)
DoAveraging = kwargs.get('DoAveraging', settings.Averaging)
ETemp = kwargs.get('ETemp', settings.ElectronTemperature)
logger.info("RHF calculation on %s" % atoms.name)
bfs = getbasis(atoms, **kwargs)
nclosed, nopen = atoms.get_closedopen()
nocc = nclosed
assert (nopen == 0), "SCF currently only works for closed-shell systems"
logger.info("Nbf = %d" % len(bfs))
logger.info("Nclosed = %d" % nclosed)
S, h, Ints = getints(bfs, atoms, **kwargs)
nel = atoms.get_nel()
orbs = kwargs.get('orbs')
if orbs is None: orbe, orbs = geigh(h, S)
enuke = atoms.get_enuke()
eold = 0.
if DoAveraging:
logger.info("Using DIIS averaging")
avg = DIIS(S)
logging.debug("Optimization of HF orbitals")
for i in xrange(MaxIter):
if ETemp:
efermi = get_efermi(nel, orbe, ETemp)
occs = get_fermi_occs(efermi, orbe, ETemp)
D = mkdens_occs(orbs, occs)
entropy = get_entropy(occs, ETemp)
else:
D = mkdens(orbs, 0, nocc)
G = get2JmK(Ints, D)
F = h + G
if DoAveraging: F = avg.getF(F, D)
orbe, orbs = geigh(F, S)
energy = get_energy(h, F, D, enuke)
if ETemp:
energy += entropy
logging.debug("%d %f" % (i, energy))
if abs(energy - eold) < ConvCriteria: break
logger.info("Iteration: %d Energy: %f EnergyVar: %f" %
(i, energy, abs(energy - eold)))
eold = energy
if i < MaxIter:
logger.info("PyQuante converged in %d iterations" % i)
else:
logger.warning("PyQuante failed to converge after %d iterations" %
MaxIter)
logger.info("Final HF energy for system %s is %f" % (atoms.name, energy))
return energy, orbe, orbs
def get_fock(D, Ints, h):
"Return the HF Fock matrix"
return h + get2JmK(Ints, D)