def __init__(self, molecule, **kwargs):
from PyQuante.MINDO3 import initialize, get_nbf, get_reference_energy,\
get_F0, get_nel,get_open_closed,get_enuke,get_guess_D
self.molecule = molecule
logging.info("uMINDO3 calculation on system %s" % self.molecule.name)
self.iterator = SCFIterator()
self.charge = self.molecule.charge
self.multiplicity = self.molecule.multiplicity
# This is an ugly-ish hack to deal with the brain-dead
# way that MINDO3.get_open_closed works
if self.multiplicity == 1: self.multiplicity = None
# Ultimately I should subclass Atom for MINDO3Atom
self.molecule = initialize(self.molecule)
self.nel = get_nel(self.molecule, self.charge)
self.nclosed, self.nopen = get_open_closed(self.nel, self.multiplicity)
logging.info("Nclosed/open = %d, %d" % (self.nclosed, self.nopen))
self.Enuke = get_enuke(self.molecule)
self.energy = 0
self.method = "MINDO3"
self.nbf = get_nbf(self.molecule)
self.eref = get_reference_energy(self.molecule)
self.F0 = get_F0(self.molecule)
self.Fa = self.Fb = self.F0
self.nalpha = self.nclosed + self.nopen
self.nbeta = self.nclosed
self.Da = self.Db = 0.5 * get_guess_D(self.molecule)
self.start = True
return
def __init__(self,molecule,**opts):
from PyQuante.MINDO3 import initialize, get_nbf, get_reference_energy,\
get_F0, get_nel,get_open_closed,get_enuke,get_guess_D
self.molecule = molecule
logging.info("uMINDO3 calculation on system %s" % self.molecule.name)
self.iterator = SCFIterator()
self.charge = self.molecule.charge
self.multiplicity = self.molecule.multiplicity
# This is an ugly-ish hack to deal with the brain-dead
# way that MINDO3.get_open_closed works
if self.multiplicity == 1: self.multiplicity=None
# Ultimately I should subclass Atom for MINDO3Atom
self.molecule = initialize(self.molecule)
self.nel = get_nel(self.molecule,self.charge)
self.nclosed,self.nopen = get_open_closed(self.nel,self.multiplicity)
logging.info("Nclosed/open = %d, %d" % (self.nclosed,self.nopen))
self.Enuke = get_enuke(self.molecule)
self.energy = 0
self.method = "MINDO3"
self.nbf = get_nbf(self.molecule)
self.eref = get_reference_energy(self.molecule)
self.F0 = get_F0(self.molecule)
self.Fa = self.Fb = self.F0
self.nalpha = self.nclosed+self.nopen
self.nbeta = self.nclosed
self.Da = self.Db = 0.5*get_guess_D(self.molecule)
self.start = True
return
def __init__(self, molecule, **opts):
from PyQuante.MINDO3 import initialize, get_nbf, get_reference_energy,\
get_F0, get_nel,get_open_closed,get_enuke,get_guess_D
self.molecule = molecule
logger.info("MINDO3 calculation on system %s" % self.molecule.name)
self.iterator = SCFIterator()
self.charge = self.molecule.charge
self.multiplicity = self.molecule.multiplicity
# This is an ugly-ish hack to deal with the brain-dead
# way that MINDO3.get_open_closed works
if self.multiplicity == 1: self.multiplicity = None
# Ultimately I should subclass Atom for MINDO3Atom
self.molecule = initialize(self.molecule)
self.nel = get_nel(self.molecule, self.charge)
self.nclosed, self.nopen = get_open_closed(self.nel, self.multiplicity)
self.Enuke = get_enuke(self.molecule)
self.energy = 0
self.method = "MINDO3"
self.nbf = get_nbf(self.molecule)
self.eref = get_reference_energy(self.molecule)
self.F0 = get_F0(self.molecule)
self.F = self.F0
self.D = get_guess_D(self.molecule)
logger.info("Nel = %d Nclosed = %d Nopen = %d Enuke = %f Nbf = %d" %
(self.nel, self.nclosed, self.nopen, self.Enuke, self.nbf))
return