def run_v2rdm_casscf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
v2rdm_casscf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('v2rdm_casscf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
optstash = p4util.OptionsState(
['SCF', 'DF_INTS_IO'])
psi4.set_local_option('SCF', 'DF_INTS_IO', 'SAVE')
# Your plugin's psi4 run sequence goes here
scf_wfn = scf_helper(name, **kwargs)
# if restarting from a checkpoint file, this file
# needs to be in scratch with the correct name
filename = psi4.get_option("V2RDM_CASSCF","RESTART_FROM_CHECKPOINT_FILE")
# todo PSIF_V2RDM_CHECKPOINT should be definied in psifiles.h
if ( filename != "" ):
molname = psi4.wavefunction().molecule().name()
p4util.copy_file_to_scratch(filename,'psi',molname,269,False)
returnvalue = psi4.plugin('v2rdm_casscf.so',scf_wfn)
#psi4.set_variable('CURRENT ENERGY', returnvalue)
return psi4.get_variable('CURRENT ENERGY')
def run_v2rdm_casscf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
v2rdm_casscf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('v2rdm_casscf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
optstash = p4util.OptionsState(['SCF', 'DF_INTS_IO'])
psi4.set_local_option('SCF', 'DF_INTS_IO', 'SAVE')
# Your plugin's psi4 run sequence goes here
scf_wfn = scf_helper(name, **kwargs)
# if restarting from a checkpoint file, this file
# needs to be in scratch with the correct name
filename = psi4.get_option("V2RDM_CASSCF", "RESTART_FROM_CHECKPOINT_FILE")
# todo PSIF_V2RDM_CHECKPOINT should be definied in psifiles.h
if (filename != ""):
molname = psi4.wavefunction().molecule().name()
p4util.copy_file_to_scratch(filename, 'psi', molname, 269, False)
returnvalue = psi4.plugin('v2rdm_casscf.so', scf_wfn)
#psi4.set_variable('CURRENT ENERGY', returnvalue)
return psi4.get_variable('CURRENT ENERGY')
def run_v2rdm_casscf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
v2rdm_casscf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('v2rdm_casscf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
optstash = p4util.OptionsState(
['SCF', 'DF_INTS_IO'])
psi4.set_local_option('SCF', 'DF_INTS_IO', 'SAVE')
# Your plugin's psi4 run sequence goes here
ref_wfn = kwargs.get('ref_wfn', None)
if ref_wfn is None:
ref_wfn = driver.scf_helper(name, **kwargs)
# if restarting from a checkpoint file, this file
# needs to be in scratch with the correct name
filename = psi4.get_option("V2RDM_CASSCF","RESTART_FROM_CHECKPOINT_FILE")
# todo PSIF_V2RDM_CHECKPOINT should be definied in psifiles.h
if ( filename != "" ):
molname = ref_wfn.molecule().name()
p4util.copy_file_to_scratch(filename,'psi',molname,269,False)
# Ensure IWL files have been written when not using DF/CD
scf_type = psi4.get_option('SCF', 'SCF_TYPE')
if ( scf_type == 'PK' or scf_type == 'DIRECT' ):
proc_util.check_iwl_file_from_scf_type(psi4.get_option('SCF', 'SCF_TYPE'), ref_wfn)
returnvalue = psi4.plugin('v2rdm_casscf.so', ref_wfn)
#psi4.set_variable('CURRENT ENERGY', returnvalue)
#return psi4.get_variable('CURRENT ENERGY')
return returnvalue
def ip_fitting(molecule, omega_l, omega_r, **kwargs):
kwargs = p4util.kwargs_lower(kwargs)
# By default, zero the omega to 3 digits
omega_tol = kwargs.get('omega_tolerance', 1.0E-3)
# By default, do up to twenty iterations
maxiter = kwargs.get('maxiter', 20)
# By default, do not read previous 180 orbitals file
read = False
read180 = ''
if 'read' in kwargs:
read = True
read180 = kwargs['read']
# The molecule is required, and should be the neutral species
molecule.update_geometry()
charge0 = molecule.molecular_charge()
mult0 = molecule.multiplicity()
# How many electrons are there?
N = 0
for A in range(molecule.natom()):
N += molecule.Z(A)
N -= charge0
N = int(N)
Nb = int((N - mult0 + 1) / 2)
Na = int(N - Nb)
# Work in the ot namespace for this procedure
psi4.IO.set_default_namespace("ot")
# Burn in to determine orbital eigenvalues
if read:
psi4.set_global_option("GUESS", "READ")
copy_file_to_scratch(read180, 'psi', 'ot', 180)
old_guess = psi4.get_global_option("GUESS")
psi4.set_global_option("DF_INTS_IO", "SAVE")
psi4.print_out("""\n\t==> IP Fitting SCF: Burn-in <==\n""")
E, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
psi4.set_global_option("DF_INTS_IO", "LOAD")
# Determine H**O, to determine mult1
eps_a = wfn.epsilon_a()
eps_b = wfn.epsilon_b()
if Na == Nb:
H**O = -Nb
elif Nb == 0:
H**O = Na
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if E_a >= E_b:
H**O = Na
else:
H**O = -Nb
Na1 = Na
Nb1 = Nb
if H**O > 0:
Na1 = Na1 - 1
else:
Nb1 = Nb1 - 1
charge1 = charge0 + 1
mult1 = Na1 - Nb1 + 1
omegas = []
E0s = []
E1s = []
kIPs = []
IPs = []
types = []
# Right endpoint
psi4.set_global_option('DFT_OMEGA', omega_r)
# Neutral
if read:
psi4.set_global_option("GUESS", "READ")
p4util.copy_file_to_scratch(read180, 'psi', 'ot', 180)
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
psi4.print_out("""\n\t==> IP Fitting SCF: Neutral, Right Endpoint <==\n""")
E0r, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
eps_a = wfn.epsilon_a()
eps_b = wfn.epsilon_b()
E_HOMO = 0.0
if Nb == 0:
E_HOMO = eps_a[int(Na - 1)]
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if E_a >= E_b:
E_HOMO = E_a
else:
E_HOMO = E_b
E_HOMOr = E_HOMO
psi4.IO.change_file_namespace(180, "ot", "neutral")
# Cation
if read:
psi4.set_global_option("GUESS", "READ")
p4util.copy_file_to_scratch(read180, 'psi', 'ot', 180)
molecule.set_molecular_charge(charge1)
molecule.set_multiplicity(mult1)
psi4.print_out("""\n\t==> IP Fitting SCF: Cation, Right Endpoint <==\n""")
E1r = energy('scf', molecule=molecule, **kwargs)
psi4.IO.change_file_namespace(180, "ot", "cation")
IPr = E1r - E0r
kIPr = -E_HOMOr
delta_r = IPr - kIPr
if IPr > kIPr:
message = (
"""\n***IP Fitting Error: Right Omega limit should have kIP > IP"""
)
raise ValidationError(message)
omegas.append(omega_r)
types.append('Right Limit')
E0s.append(E0r)
E1s.append(E1r)
IPs.append(IPr)
kIPs.append(kIPr)
# Use previous orbitals from here out
psi4.set_global_option("GUESS", "READ")
# Left endpoint
psi4.set_global_option('DFT_OMEGA', omega_l)
# Neutral
psi4.IO.change_file_namespace(180, "neutral", "ot")
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
psi4.print_out("""\n\t==> IP Fitting SCF: Neutral, Left Endpoint <==\n""")
E0l, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
eps_a = wfn.epsilon_a()
eps_b = wfn.epsilon_b()
E_HOMO = 0.0
if Nb == 0:
E_HOMO = eps_a[int(Na - 1)]
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if E_a >= E_b:
E_HOMO = E_a
else:
E_HOMO = E_b
E_HOMOl = E_HOMO
psi4.IO.change_file_namespace(180, "ot", "neutral")
# Cation
psi4.IO.change_file_namespace(180, "cation", "ot")
molecule.set_molecular_charge(charge1)
molecule.set_multiplicity(mult1)
psi4.print_out("""\n\t==> IP Fitting SCF: Cation, Left Endpoint <==\n""")
E1l = energy('scf', molecule=molecule, **kwargs)
psi4.IO.change_file_namespace(180, "ot", "cation")
IPl = E1l - E0l
kIPl = -E_HOMOl
delta_l = IPl - kIPl
if IPl < kIPl:
message = (
"""\n***IP Fitting Error: Left Omega limit should have kIP < IP""")
raise ValidationError(message)
omegas.append(omega_l)
types.append('Left Limit')
E0s.append(E0l)
E1s.append(E1l)
IPs.append(IPl)
kIPs.append(kIPl)
converged = False
repeat_l = 0
repeat_r = 0
step = 0
while True:
step = step + 1
# Regula Falsi (modified)
if repeat_l > 1:
delta_l = delta_l / 2.0
if repeat_r > 1:
delta_r = delta_r / 2.0
omega = -(omega_r - omega_l) / (delta_r - delta_l) * delta_l + omega_l
psi4.set_global_option('DFT_OMEGA', omega)
# Neutral
psi4.IO.change_file_namespace(180, "neutral", "ot")
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
psi4.print_out(
"""\n\t==> IP Fitting SCF: Neutral, Omega = %11.3E <==\n""" %
omega)
E0, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
eps_a = wfn.epsilon_a()
eps_b = wfn.epsilon_b()
E_HOMO = 0.0
if Nb == 0:
E_HOMO = eps_a[int(Na - 1)]
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if E_a >= E_b:
E_HOMO = E_a
else:
E_HOMO = E_b
psi4.IO.change_file_namespace(180, "ot", "neutral")
# Cation
psi4.IO.change_file_namespace(180, "cation", "ot")
molecule.set_molecular_charge(charge1)
molecule.set_multiplicity(mult1)
psi4.print_out(
"""\n\t==> IP Fitting SCF: Cation, Omega = %11.3E <==\n""" % omega)
E1 = energy('scf', molecule=molecule, **kwargs)
psi4.IO.change_file_namespace(180, "ot", "cation")
IP = E1 - E0
kIP = -E_HOMO
delta = IP - kIP
if kIP > IP:
omega_r = omega
E0r = E0
E1r = E1
IPr = IP
kIPr = kIP
delta_r = delta
repeat_r = 0
repeat_l = repeat_l + 1
else:
omega_l = omega
E0l = E0
E1l = E1
IPl = IP
kIPl = kIP
delta_l = delta
repeat_l = 0
repeat_r = repeat_r + 1
omegas.append(omega)
types.append('Regula-Falsi')
E0s.append(E0)
E1s.append(E1)
IPs.append(IP)
kIPs.append(kIP)
# Termination
if (abs(omega_l - omega_r) < omega_tol or step > maxiter):
converged = True
break
# Properly, should clone molecule but since not returned and easy to unblemish,
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
psi4.IO.set_default_namespace("")
psi4.print_out("""\n\t==> IP Fitting Results <==\n\n""")
psi4.print_out("""\t => Occupation Determination <= \n\n""")
psi4.print_out("""\t %6s %6s %6s %6s %6s %6s\n""" %
('N', 'Na', 'Nb', 'Charge', 'Mult', 'H**O'))
psi4.print_out("""\t Neutral: %6d %6d %6d %6d %6d %6d\n""" %
(N, Na, Nb, charge0, mult0, H**O))
psi4.print_out("""\t Cation: %6d %6d %6d %6d %6d\n\n""" %
(N - 1, Na1, Nb1, charge1, mult1))
psi4.print_out("""\t => Regula Falsi Iterations <=\n\n""")
psi4.print_out("""\t%3s %11s %14s %14s %14s %s\n""" %
('N', 'Omega', 'IP', 'kIP', 'Delta', 'Type'))
for k in range(len(omegas)):
psi4.print_out(
"""\t%3d %11.3E %14.6E %14.6E %14.6E %s\n""" %
(k + 1, omegas[k], IPs[k], kIPs[k], IPs[k] - kIPs[k], types[k]))
if converged:
psi4.print_out("""\n\tIP Fitting Converged\n""")
psi4.print_out("""\tFinal omega = %14.6E\n""" %
((omega_l + omega_r) / 2))
psi4.print_out(
"""\n\t"M,I. does the dying. Fleet just does the flying."\n""")
psi4.print_out("""\t\t\t-Starship Troopers\n""")
else:
psi4.print_out("""\n\tIP Fitting did not converge!\n""")
psi4.set_global_option("DF_INTS_IO", "NONE")
psi4.set_global_option("GUESS", old_guess)
def ip_fitting(molecule, omega_l, omega_r, **kwargs):
kwargs = p4util.kwargs_lower(kwargs)
# By default, zero the omega to 3 digits
omega_tol = kwargs.get('omega_tolerance', 1.0E-3)
# By default, do up to twenty iterations
maxiter = kwargs.get('maxiter', 20)
# By default, do not read previous 180 orbitals file
read = False
read180 = ''
if 'read' in kwargs:
read = True
read180 = kwargs['read']
# The molecule is required, and should be the neutral species
molecule.update_geometry()
charge0 = molecule.molecular_charge()
mult0 = molecule.multiplicity()
# How many electrons are there?
N = 0
for A in range(molecule.natom()):
N += molecule.Z(A)
N -= charge0
N = int(N)
Nb = int((N - mult0 + 1) / 2)
Na = int(N - Nb)
# Work in the ot namespace for this procedure
psi4.IO.set_default_namespace("ot")
# Burn in to determine orbital eigenvalues
if read:
psi4.set_global_option("GUESS", "READ")
copy_file_to_scratch(read180, 'psi', 'ot', 180)
old_guess = psi4.get_global_option("GUESS")
psi4.set_global_option("DF_INTS_IO", "SAVE")
psi4.print_out("""\n\t==> IP Fitting SCF: Burn-in <==\n""")
E, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
psi4.set_global_option("DF_INTS_IO", "LOAD")
# Determine H**O, to determine mult1
eps_a = wfn.epsilon_a()
eps_b = wfn.epsilon_b()
if Na == Nb:
H**O = -Nb
elif Nb == 0:
H**O = Na
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if E_a >= E_b:
H**O = Na
else:
H**O = -Nb
Na1 = Na;
Nb1 = Nb;
if H**O > 0:
Na1 = Na1 - 1;
else:
Nb1 = Nb1 - 1;
charge1 = charge0 + 1;
mult1 = Na1 - Nb1 + 1
omegas = []
E0s = []
E1s = []
kIPs = []
IPs = []
types = []
# Right endpoint
psi4.set_global_option('DFT_OMEGA', omega_r)
# Neutral
if read:
psi4.set_global_option("GUESS", "READ")
p4util.copy_file_to_scratch(read180, 'psi', 'ot', 180)
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
psi4.print_out("""\n\t==> IP Fitting SCF: Neutral, Right Endpoint <==\n""")
E0r, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
eps_a = wfn.epsilon_a()
eps_b = wfn.epsilon_b()
E_HOMO = 0.0;
if Nb == 0:
E_HOMO = eps_a[int(Na - 1)]
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if E_a >= E_b:
E_HOMO = E_a
else:
E_HOMO = E_b
E_HOMOr = E_HOMO
psi4.IO.change_file_namespace(180, "ot", "neutral")
# Cation
if read:
psi4.set_global_option("GUESS", "READ")
p4util.copy_file_to_scratch(read180, 'psi', 'ot', 180)
molecule.set_molecular_charge(charge1)
molecule.set_multiplicity(mult1)
psi4.print_out("""\n\t==> IP Fitting SCF: Cation, Right Endpoint <==\n""")
E1r = energy('scf', molecule=molecule, **kwargs)
psi4.IO.change_file_namespace(180, "ot", "cation")
IPr = E1r - E0r;
kIPr = -E_HOMOr;
delta_r = IPr - kIPr;
if IPr > kIPr:
message = ("""\n***IP Fitting Error: Right Omega limit should have kIP > IP""")
raise ValidationError(message)
omegas.append(omega_r)
types.append('Right Limit')
E0s.append(E0r)
E1s.append(E1r)
IPs.append(IPr)
kIPs.append(kIPr)
# Use previous orbitals from here out
psi4.set_global_option("GUESS", "READ")
# Left endpoint
psi4.set_global_option('DFT_OMEGA', omega_l)
# Neutral
psi4.IO.change_file_namespace(180, "neutral", "ot")
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
psi4.print_out("""\n\t==> IP Fitting SCF: Neutral, Left Endpoint <==\n""")
E0l, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
eps_a = wfn.epsilon_a()
eps_b = wfn.epsilon_b()
E_HOMO = 0.0
if Nb == 0:
E_HOMO = eps_a[int(Na - 1)]
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if E_a >= E_b:
E_HOMO = E_a
else:
E_HOMO = E_b
E_HOMOl = E_HOMO
psi4.IO.change_file_namespace(180, "ot", "neutral")
# Cation
psi4.IO.change_file_namespace(180, "cation", "ot")
molecule.set_molecular_charge(charge1)
molecule.set_multiplicity(mult1)
psi4.print_out("""\n\t==> IP Fitting SCF: Cation, Left Endpoint <==\n""")
E1l = energy('scf', molecule=molecule, **kwargs)
psi4.IO.change_file_namespace(180, "ot", "cation")
IPl = E1l - E0l
kIPl = -E_HOMOl
delta_l = IPl - kIPl
if IPl < kIPl:
message = ("""\n***IP Fitting Error: Left Omega limit should have kIP < IP""")
raise ValidationError(message)
omegas.append(omega_l)
types.append('Left Limit')
E0s.append(E0l)
E1s.append(E1l)
IPs.append(IPl)
kIPs.append(kIPl)
converged = False
repeat_l = 0
repeat_r = 0
step = 0
while True:
step = step + 1
# Regula Falsi (modified)
if repeat_l > 1:
delta_l = delta_l / 2.0
if repeat_r > 1:
delta_r = delta_r / 2.0
omega = - (omega_r - omega_l) / (delta_r - delta_l) * delta_l + omega_l
psi4.set_global_option('DFT_OMEGA', omega)
# Neutral
psi4.IO.change_file_namespace(180, "neutral", "ot")
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
psi4.print_out("""\n\t==> IP Fitting SCF: Neutral, Omega = %11.3E <==\n""" % omega)
E0, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
eps_a = wfn.epsilon_a()
eps_b = wfn.epsilon_b()
E_HOMO = 0.0
if Nb == 0:
E_HOMO = eps_a[int(Na - 1)]
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if E_a >= E_b:
E_HOMO = E_a
else:
E_HOMO = E_b
psi4.IO.change_file_namespace(180, "ot", "neutral")
# Cation
psi4.IO.change_file_namespace(180, "cation", "ot")
molecule.set_molecular_charge(charge1)
molecule.set_multiplicity(mult1)
psi4.print_out("""\n\t==> IP Fitting SCF: Cation, Omega = %11.3E <==\n""" % omega)
E1 = energy('scf', molecule=molecule, **kwargs)
psi4.IO.change_file_namespace(180, "ot", "cation")
IP = E1 - E0
kIP = -E_HOMO
delta = IP - kIP
if kIP > IP:
omega_r = omega
E0r = E0
E1r = E1
IPr = IP
kIPr = kIP
delta_r = delta
repeat_r = 0
repeat_l = repeat_l + 1
else:
omega_l = omega
E0l = E0
E1l = E1
IPl = IP
kIPl = kIP
delta_l = delta
repeat_l = 0;
repeat_r = repeat_r + 1
omegas.append(omega)
types.append('Regula-Falsi')
E0s.append(E0)
E1s.append(E1)
IPs.append(IP)
kIPs.append(kIP)
# Termination
if (abs(omega_l - omega_r) < omega_tol or step > maxiter):
converged = True
break
# Properly, should clone molecule but since not returned and easy to unblemish,
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
psi4.IO.set_default_namespace("")
psi4.print_out("""\n\t==> IP Fitting Results <==\n\n""")
psi4.print_out("""\t => Occupation Determination <= \n\n""")
psi4.print_out("""\t %6s %6s %6s %6s %6s %6s\n""" % ('N', 'Na', 'Nb', 'Charge', 'Mult', 'H**O'))
psi4.print_out("""\t Neutral: %6d %6d %6d %6d %6d %6d\n""" % (N, Na, Nb, charge0, mult0, H**O))
psi4.print_out("""\t Cation: %6d %6d %6d %6d %6d\n\n""" % (N - 1, Na1, Nb1, charge1, mult1))
psi4.print_out("""\t => Regula Falsi Iterations <=\n\n""")
psi4.print_out("""\t%3s %11s %14s %14s %14s %s\n""" % ('N','Omega','IP','kIP','Delta','Type'))
for k in range(len(omegas)):
psi4.print_out("""\t%3d %11.3E %14.6E %14.6E %14.6E %s\n""" %
(k + 1, omegas[k], IPs[k], kIPs[k], IPs[k] - kIPs[k], types[k]))
if converged:
psi4.print_out("""\n\tIP Fitting Converged\n""")
psi4.print_out("""\tFinal omega = %14.6E\n""" % ((omega_l + omega_r) / 2))
psi4.print_out("""\n\t"M,I. does the dying. Fleet just does the flying."\n""")
psi4.print_out("""\t\t\t-Starship Troopers\n""")
else:
psi4.print_out("""\n\tIP Fitting did not converge!\n""")
psi4.set_global_option("DF_INTS_IO", "NONE")
psi4.set_global_option("GUESS", old_guess)
def ip_fitting(mol, omega_l, omega_r, **kwargs):
kwargs = p4util.kwargs_lower(kwargs)
# By default, zero the omega to 3 digits
omega_tol = 1.0E-3;
if (kwargs.has_key('omega_tolerance')):
omega_tol = kwargs['omega_tolerance']
# By default, do up to twenty iterations
maxiter = 20;
if (kwargs.has_key('maxiter')):
maxiter = kwargs['maxiter']
# By default, do not read previous 180 orbitals file
read = False;
read180 = ''
if (kwargs.has_key('read')):
read = True;
read180 = kwargs['read']
# The molecule is required, and should be the neutral species
mol.update_geometry()
activate(mol)
charge0 = mol.molecular_charge()
mult0 = mol.multiplicity()
# How many electrons are there?
N = 0;
for A in range(mol.natom()):
N += mol.Z(A)
N -= charge0
N = int(N)
Nb = int((N - mult0 + 1)/2)
Na = int(N - Nb)
# Work in the ot namespace for this procedure
psi4.IO.set_default_namespace("ot")
# Burn in to determine orbital eigenvalues
if (read):
psi4.set_global_option("GUESS", "READ")
copy_file_to_scratch(read180, 'psi', 'ot', 180)
old_guess = psi4.get_global_option("GUESS")
psi4.set_global_option("DF_INTS_IO", "SAVE")
psi4.print_out('\n\t==> IP Fitting SCF: Burn-in <==\n')
energy('scf')
psi4.set_global_option("DF_INTS_IO", "LOAD")
# Determine H**O, to determine mult1
ref = psi4.wavefunction()
eps_a = ref.epsilon_a()
eps_b = ref.epsilon_b()
if (Na == Nb):
H**O = -Nb
elif (Nb == 0):
H**O = Na
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if (E_a >= E_b):
H**O = Na
else:
H**O = -Nb
Na1 = Na;
Nb1 = Nb;
if (H**O > 0):
Na1 = Na1-1;
else:
Nb1 = Nb1-1;
charge1 = charge0 + 1;
mult1 = Na1 - Nb1 + 1
omegas = [];
E0s = [];
E1s = [];
kIPs = [];
IPs = [];
types = [];
# Right endpoint
psi4.set_global_option('DFT_OMEGA',omega_r)
# Neutral
if (read):
psi4.set_global_option("GUESS", "READ")
p4util.copy_file_to_scratch(read180, 'psi', 'ot', 180)
mol.set_molecular_charge(charge0)
mol.set_multiplicity(mult0)
psi4.print_out('\n\t==> IP Fitting SCF: Neutral, Right Endpoint <==\n')
E0r = energy('scf')
ref = psi4.wavefunction()
eps_a = ref.epsilon_a()
eps_b = ref.epsilon_b()
E_HOMO = 0.0;
if (Nb == 0):
E_HOMO = eps_a[int(Na-1)]
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if (E_a >= E_b):
E_HOMO = E_a;
else:
E_HOMO = E_b;
E_HOMOr = E_HOMO;
psi4.IO.change_file_namespace(180,"ot","neutral")
# Cation
if (read):
psi4.set_global_option("GUESS", "READ")
p4util.copy_file_to_scratch(read180, 'psi', 'ot', 180)
mol.set_molecular_charge(charge1)
mol.set_multiplicity(mult1)
psi4.print_out('\n\t==> IP Fitting SCF: Cation, Right Endpoint <==\n')
E1r = energy('scf')
psi4.IO.change_file_namespace(180,"ot","cation")
IPr = E1r - E0r;
kIPr = -E_HOMOr;
delta_r = IPr - kIPr;
if (IPr > kIPr):
psi4.print_out('\n***IP Fitting Error: Right Omega limit should have kIP > IP')
sys.exit(1)
omegas.append(omega_r)
types.append('Right Limit')
E0s.append(E0r)
E1s.append(E1r)
IPs.append(IPr)
kIPs.append(kIPr)
# Use previous orbitals from here out
psi4.set_global_option("GUESS","READ")
# Left endpoint
psi4.set_global_option('DFT_OMEGA',omega_l)
# Neutral
psi4.IO.change_file_namespace(180,"neutral","ot")
mol.set_molecular_charge(charge0)
mol.set_multiplicity(mult0)
psi4.print_out('\n\t==> IP Fitting SCF: Neutral, Left Endpoint <==\n')
E0l = energy('scf')
ref = psi4.wavefunction()
eps_a = ref.epsilon_a()
eps_b = ref.epsilon_b()
E_HOMO = 0.0;
if (Nb == 0):
E_HOMO = eps_a[int(Na-1)]
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if (E_a >= E_b):
E_HOMO = E_a;
else:
E_HOMO = E_b;
E_HOMOl = E_HOMO;
psi4.IO.change_file_namespace(180,"ot","neutral")
# Cation
psi4.IO.change_file_namespace(180,"cation","ot")
mol.set_molecular_charge(charge1)
mol.set_multiplicity(mult1)
psi4.print_out('\n\t==> IP Fitting SCF: Cation, Left Endpoint <==\n')
E1l = energy('scf')
psi4.IO.change_file_namespace(180,"ot","cation")
IPl = E1l - E0l;
kIPl = -E_HOMOl;
delta_l = IPl - kIPl;
if (IPl < kIPl):
psi4.print_out('\n***IP Fitting Error: Left Omega limit should have kIP < IP')
sys.exit(1)
omegas.append(omega_l)
types.append('Left Limit')
E0s.append(E0l)
E1s.append(E1l)
IPs.append(IPl)
kIPs.append(kIPl)
converged = False
repeat_l = 0;
repeat_r = 0;
step = 0;
while True:
step = step + 1;
# Regula Falsi (modified)
if (repeat_l > 1):
delta_l = delta_l / 2.0;
if (repeat_r > 1):
delta_r = delta_r / 2.0;
omega = - (omega_r - omega_l) / (delta_r - delta_l) * delta_l + omega_l;
psi4.set_global_option('DFT_OMEGA',omega)
# Neutral
psi4.IO.change_file_namespace(180,"neutral","ot")
mol.set_molecular_charge(charge0)
mol.set_multiplicity(mult0)
psi4.print_out('\n\t==> IP Fitting SCF: Neutral, Omega = %11.3E <==\n' % omega)
E0 = energy('scf')
ref = psi4.wavefunction()
eps_a = ref.epsilon_a()
eps_b = ref.epsilon_b()
E_HOMO = 0.0;
if (Nb == 0):
E_HOMO = eps_a[int(Na-1)]
else:
E_a = eps_a[int(Na - 1)]
E_b = eps_b[int(Nb - 1)]
if (E_a >= E_b):
E_HOMO = E_a;
else:
E_HOMO = E_b;
psi4.IO.change_file_namespace(180,"ot","neutral")
# Cation
psi4.IO.change_file_namespace(180,"cation","ot")
mol.set_molecular_charge(charge1)
mol.set_multiplicity(mult1)
psi4.print_out('\n\t==> IP Fitting SCF: Cation, Omega = %11.3E <==\n' % omega)
E1 = energy('scf')
psi4.IO.change_file_namespace(180,"ot","cation")
IP = E1 - E0;
kIP = -E_HOMO;
delta = IP - kIP;
if (kIP > IP):
omega_r = omega
E0r = E0
E1r = E1
IPr = IP
kIPr = kIP
delta_r = delta
repeat_r = 0;
repeat_l = repeat_l + 1;
else:
omega_l = omega
E0l = E0
E1l = E1
IPl = IP
kIPl = kIP
delta_l = delta
repeat_l = 0;
repeat_r = repeat_r + 1;
omegas.append(omega)
types.append('Regula-Falsi')
E0s.append(E0)
E1s.append(E1)
IPs.append(IP)
kIPs.append(kIP)
# Termination
if (abs(omega_l - omega_r) < omega_tol or step > maxiter):
converged = True;
break
psi4.IO.set_default_namespace("")
psi4.print_out('\n\t==> IP Fitting Results <==\n\n')
psi4.print_out('\t => Occupation Determination <= \n\n')
psi4.print_out('\t %6s %6s %6s %6s %6s %6s\n' %('N', 'Na', 'Nb', 'Charge', 'Mult', 'H**O'))
psi4.print_out('\t Neutral: %6d %6d %6d %6d %6d %6d\n' %(N, Na, Nb, charge0, mult0, H**O))
psi4.print_out('\t Cation: %6d %6d %6d %6d %6d\n\n' %(N-1, Na1, Nb1, charge1, mult1))
psi4.print_out('\t => Regula Falsi Iterations <=\n\n')
psi4.print_out('\t%3s %11s %14s %14s %14s %s\n' % ('N','Omega','IP','kIP','Delta','Type'))
for k in range(len(omegas)):
psi4.print_out('\t%3d %11.3E %14.6E %14.6E %14.6E %s\n' % (k+1,omegas[k],IPs[k],kIPs[k],IPs[k] - kIPs[k], types[k]))
if (converged):
psi4.print_out('\n\tIP Fitting Converged\n')
psi4.print_out('\tFinal omega = %14.6E\n' % ((omega_l + omega_r) / 2))
psi4.print_out('\n\t"M,I. does the dying. Fleet just does the flying."\n')
psi4.print_out('\t\t\t-Starship Troopers\n')
else:
psi4.print_out('\n\tIP Fitting did not converge!\n')
psi4.set_global_option("DF_INTS_IO", "NONE")
psi4.set_global_option("GUESS", old_guess)
