def __init__(self, mol, mints):
"""
Initialize the uhf
:param mol: a psi4 molecule object
:param mints: a molecular integrals object (from MintsHelper)
"""
self.mol = mol
self.mints = mints
self.V_nuc = mol.nuclear_repulsion_energy()
self.T = block_oei(mints.ao_kinetic())
self.S = block_oei(mints.ao_overlap())
self.V = block_oei(mints.ao_potential())
G = block_tei(mints.ao_eri())
# Convert to antisymmetrized integrals in physicist's notation
self.g = G.transpose(0, 2, 1, 3) - G.transpose(0, 2, 3, 1)
self.h = self.T + self.V
# S^{-1/2}
self.X = la.inv(la.sqrtm(self.S)).view(np.matrix)
# Determine the number of electrons
self.nelec = -mol.molecular_charge()
for A in range(mol.natom()):
self.nelec += int(mol.Z(A))
self.nocc = self.nelec
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
self.nbf = mints.basisset().nbf()
self.norb = self.nbf*2
def __init__(self, mol, mints):
"""
Initialize the rhf
:param mol: a psi4 molecule object
:param mints: a molecular integrals object (from MintsHelper)
"""
self.mol = mol
self.mints = mints
self.V_nuc = mol.nuclear_repulsion_energy()
self.T = np.matrix(mints.ao_kinetic())
self.S = np.matrix(mints.ao_overlap())
self.V = np.matrix(mints.ao_potential())
self.g = np.array(mints.ao_eri())
# Determine the number of electrons and the number of doubly occupied orbitals
self.nelec = -mol.molecular_charge()
for A in range(mol.natom()):
self.nelec += int(mol.Z(A))
if mol.multiplicity() != 1 or self.nelec % 2:
raise Exception("This code only allows closed-shell molecules")
self.ndocc = self.nelec / 2
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
self.nbf = mints.basisset().nbf()
def __init__(self, mol, mints):
"""
Initialize the uhf
:param mol: a psi4 molecule object
:param mints: a molecular integrals object (from MintsHelper)
"""
self.mol = mol
self.mints = mints
self.V_nuc = mol.nuclear_repulsion_energy()
self.T = block_oei(mints.ao_kinetic())
self.S = block_oei(mints.ao_overlap())
self.V = block_oei(mints.ao_potential())
G = block_tei(mints.ao_eri())
# Convert to antisymmetrized integrals in physicist's notation
self.g = G.transpose(0, 2, 1, 3) - G.transpose(0, 2, 3, 1)
self.h = self.T + self.V
# S^{-1/2}
self.X = la.inv(la.sqrtm(self.S)).view(np.matrix)
# Determine the number of electrons
self.nelec = -mol.molecular_charge()
for A in range(mol.natom()):
self.nelec += int(mol.Z(A))
self.nocc = self.nelec
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
self.nbf = mints.basisset().nbf()
self.norb = self.nbf * 2
def __init__(self, mol, mints):
"""
Initialize the rhf
:param mol: a Psi4 molecule object
:param mints: a molecular integrals object (from MintsHelper)
"""
self.mol = mol
self.mints = mints
self.V_nuc = mol.nuclear_repulsion_energy()
self.T = np.matrix(mints.ao_kinetic())
self.S = np.matrix(mints.ao_overlap())
self.V = np.matrix(mints.ao_potential())
self.g = np.array(mints.ao_eri()).swapaxes(1, 2)
# Determine the number of electrons and the number of doubly occupied orbitals
self.nelec = -mol.molecular_charge()
for A in range(mol.natom()):
self.nelec += int(mol.Z(A))
if mol.multiplicity() != 1 or self.nelec % 2:
raise Exception("This code only allows closed-shell molecules")
self.ndocc = self.nelec / 2
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
self.nbf = mints.basisset().nbf()
self.vu = np.matrix(np.zeros((self.nbf, self.nbf)))
def __init__(self, mol, mints):
"""
Optimize a spin-orbital basis by Unrestricted Hartree-Fock theory.
Inputs:
1) Molecule object
2) Integral package
IMPORTANT MEMBER VARIABLES:
Optimised energy................self.E
Optimised density matrix........self.d
n.b. Chemist's notation is used for in the evaluation of two electron
integrals.
"""
self.mol, self.mints = mol, mints
self.nbf = self.mints.basisset().nbf()
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
self.vnu = mol.nuclear_repulsion_energy()
self.duration = 0
self.print_header()
# Determine number of electrons
self.nelec = -mol.molecular_charge()
for i in range(mol.natom()):
self.nelec += int(mol.Z(i))
# Import one and two electron integrals in spatial AO basis
self.s_spat = np.array(mints.ao_overlap())
self.t_spat = np.array(mints.ao_kinetic())
self.v_spat = np.array(mints.ao_potential())
self.g_spat = np.array(mints.ao_eri())
# Transform 1- and 2-e integrals to spin AO basis
self.s, self.t, self.v, self.g = self.spin_integrals()
n = self.nbf
# Form orthogonalizer, X = S^(-0.5)
self.x = la.sqrtm(la.inv(self.s))
# Initial HF parameters: D=0, E=0
self.d = np.zeros((2 * self.nbf, 2 * self.nbf))
self.E = 0
self.diff = 0
self.count = 0
# Iterate to self-consistency
self.iterate()
# The following function compares output to Psi4 energy
"""
def __init__(self, mol, mints):
"""
Optimize a spin-orbital basis by Unrestricted Hartree-Fock theory.
Inputs:
1) Molecule object
2) Integral package
IMPORTANT MEMBER VARIABLES:
Optimised energy................self.E
Optimised density matrix........self.d
n.b. Chemist's notation is used for in the evaluation of two electron
integrals.
"""
self.mol, self.mints = mol, mints
self.nbf = self.mints.basisset().nbf()
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
self.vnu = mol.nuclear_repulsion_energy()
self.duration = 0
self.print_header()
# Determine number of electrons
self.nelec = -mol.molecular_charge()
for i in range(mol.natom()):
self.nelec += int(mol.Z(i))
# Import one and two electron integrals in spatial AO basis
self.s_spat = np.array(mints.ao_overlap())
self.t_spat = np.array(mints.ao_kinetic())
self.v_spat = np.array(mints.ao_potential())
self.g_spat = np.array(mints.ao_eri())
# Transform 1- and 2-e integrals to spin AO basis
self.s, self.t, self.v, self.g = self.spin_integrals()
n = self.nbf
# Form orthogonalizer, X = S^(-0.5)
self.x = la.sqrtm(la.inv(self.s))
# Initial HF parameters: D=0, E=0
self.d = np.zeros((2*self.nbf,2*self.nbf))
self.E = 0
self.diff = 0
self.count = 0
# Iterate to self-consistency
self.iterate()
# The following function compares output to Psi4 energy
"""
def run_plugin_mp2(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
mollerplesset2 can be called via :py:func:`~driver.energy`.
>>> energy('mollerplesset2')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.set_local_option('MOLLERPLESSET2', 'PRINT', 1)
scf_wfn = scf_helper(lowername)
# Need to semicanonicalize the ROHF orbitals
if psi4.get_global_option('REFERENCE') == 'ROHF':
scf_wfn.semicanonicalize()
# Ensure IWL files have been written when not using DF/CD
proc_util.check_iwl_file_from_scf_type(psi4.get_option('SCF', 'SCF_TYPE'), scf_wfn)
#psi4.set_legacy_wavefunction(scf_wfn)
returnvalue = psi4.plugin('mollerplesset2.so', scf_wfn)
return returnvalue
def run_plugin_mp2(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
mollerplesset2 can be called via :py:func:`~driver.energy`.
>>> energy('mollerplesset2')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
# Your plugin's psi4 run sequence goes here
psi4.set_local_option('MOLLERPLESSET2', 'PRINT', 1)
scf_wfn = scf_helper(lowername)
# Need to semicanonicalize the ROHF orbitals
if psi4.get_global_option('REFERENCE') == 'ROHF':
scf_wfn.semicanonicalize()
# Ensure IWL files have been written when not using DF/CD
proc_util.check_iwl_file_from_scf_type(psi4.get_option('SCF', 'SCF_TYPE'),
scf_wfn)
#psi4.set_legacy_wavefunction(scf_wfn)
returnvalue = psi4.plugin('mollerplesset2.so', scf_wfn)
return returnvalue
def format_options_for_input():
"""Function to return a string of commands to replicate the
current state of user-modified options. Used to capture C++
options information for distributed (sow/reap) input files.
.. caution:: Some features are not yet implemented. Buy a developer a coffee.
- Does not cover local (as opposed to global) options.
- Does not work with array-type options.
"""
commands = ''
commands += """\npsi4.set_memory(%s)\n\n""" % (psi4.get_memory())
for chgdopt in psi4.get_global_option_list():
if psi4.has_global_option_changed(chgdopt):
chgdoptval = psi4.get_global_option(chgdopt)
if isinstance(chgdoptval, basestring):
commands += """psi4.set_global_option('%s', '%s')\n""" % (
chgdopt, chgdoptval)
elif isinstance(chgdoptval, int) or isinstance(chgdoptval, float):
commands += """psi4.set_global_option('%s', %s)\n""" % (
chgdopt, chgdoptval)
else:
raise ValidationError(
'Option \'%s\' is not of a type (string, int, float, bool) that can be processed.'
% (chgdopt))
return commands
def run_gpu_dfcc(name, **kwargs):
"""Function encoding sequence of PSI module calls for
a GPU-accelerated DF-CCSD(T) computation.
>>> energy('df-ccsd(t)')
"""
lowername = name.lower()
kwargs = kwargs_lower(kwargs)
# stash user options
optstash = OptionsState(
['GPU_DFCC','COMPUTE_TRIPLES'],
['GPU_DFCC','DFCC'],
['GPU_DFCC','NAT_ORBS'],
['SCF','DF_INTS_IO'],
['SCF','SCF_TYPE'])
psi4.set_local_option('SCF','DF_INTS_IO', 'SAVE')
psi4.set_local_option('GPU_DFCC','DFCC', True)
# throw an exception for open-shells
if (psi4.get_option('SCF','REFERENCE') != 'RHF' ):
raise ValidationError("Error: %s requires \"reference rhf\"." % lowername)
# override symmetry:
molecule = psi4.get_active_molecule()
molecule.update_geometry()
molecule.reset_point_group('c1')
molecule.fix_orientation(1)
molecule.update_geometry()
# triples?
if (lowername == 'gpu-df-ccsd'):
psi4.set_local_option('GPU_DFCC','COMPUTE_TRIPLES', False)
if (lowername == 'gpu-df-ccsd(t)'):
psi4.set_local_option('GPU_DFCC','COMPUTE_TRIPLES', True)
#if (lowername == 'fno-df-ccsd'):
# psi4.set_local_option('GPU_DFCC','COMPUTE_TRIPLES', False)
# psi4.set_local_option('GPU_DFCC','NAT_ORBS', True)
#if (lowername == 'fno-df-ccsd(t)'):
# psi4.set_local_option('GPU_DFCC','COMPUTE_TRIPLES', True)
# psi4.set_local_option('GPU_DFCC','NAT_ORBS', True)
# set scf-type to df unless the user wants something else
if psi4.has_option_changed('SCF','SCF_TYPE') == False:
psi4.set_local_option('SCF','SCF_TYPE', 'DF')
if psi4.get_option('GPU_DFCC','DF_BASIS_CC') == '':
basis = psi4.get_global_option('BASIS')
dfbasis = corresponding_rifit(basis)
psi4.set_local_option('GPU_DFCC','DF_BASIS_CC',dfbasis)
scf_helper(name,**kwargs)
psi4.plugin('gpu_dfcc.so')
# restore options
optstash.restore()
return psi4.get_variable("CURRENT ENERGY")
def __init__(self, mol, mints):
"""
Compute the energy of a system by the Restricted Hartree-Fock
Self-Consistent Field Method.
=============================================================
An initial guess of D = 0 is employed.
"""
self.mol = mol
self.mints = mints
self.nbf = self.mints.basisset().nbf()
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
#Import necessary integrals from psi4
self.Vnu = mol.nuclear_repulsion_energy()
self.S = np.matrix(mints.ao_overlap())
self.T = np.matrix(mints.ao_kinetic())
self.V = np.matrix(mints.ao_potential())
self.g = np.array(mints.ao_eri()).transpose(
(0, 2, 1, 3)) #Import eri integrals in physicist's not'n
#Construct orthogonalizer, X = S^(-0.5)
self.X = la.inv(la.sqrtm(self.S))
#Initial HF guess with D = 0
self.D = np.zeros((self.nbf, self.nbf))
# Determine the number of electrons and the number of doubly occupied orbitals
self.nelec = -mol.molecular_charge()
for A in range(mol.natom()):
self.nelec += int(mol.Z(A))
if mol.multiplicity() != 1 or self.nelec % 2:
raise Exception("This code only allows closed-shell molecules.")
self.ndocc = self.nelec / 2
self.E = 0
self.C = 0
self.orb_e = 0
self.count = 0
self.diff = 0
self.iterate()
def __init__(self, mol, mints):
self.mol = mol
self.mints = mints
self.V_nuc = mol.nuclear_repulsion_energy()
self.T = np.matrix(mints.ao_kinetic())
self.S = np.matrix(mints.ao_overlap())
self.V = np.matrix(mints.ao_potential())
self.g = np.array(mints.ao_eri()).swapaxes(1, 2)
self.nelec = -mol.molecular_charge()
for A in range(mol.natom()):
self.nelec += int(mol.Z(A))
self.ndocc = int(self.nelec / 2)
self.nsocc = self.nelec - 2 * self.ndocc
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
self.nbf = mints.basisset().nbf()
self.nsbf = 2 * self.nbf
self.vu = np.matrix(np.zeros((self.nsbf, self.nsbf)))
# Transform the integral matrix
r = range(int(self.nsbf))
self.G = np.zeros((self.nsbf, self.nsbf, self.nsbf, self.nsbf))
for u in r:
u_i = u % self.nbf
for v in r:
v_i = v % self.nbf
for p in r:
p_i = p % self.nbf
for q in r:
q_i = q % self.nbf
self.G[u, p, v,
q] += (self.delta(u, v) * self.delta(p, q) *
self.g[u_i, p_i, v_i, q_i] -
self.delta(u, q) * self.delta(p, v) *
self.g[u_i, p_i, q_i, v_i])
def __init__(self, mol, mints):
"""
Initialize the rhf
:param mol: a Psi4 molecule object
:param mints: a molecular integrals object (from MintsHelper)
"""
self.mol = mol
self.mints = mints
self.V_nuc = mol.nuclear_repulsion_energy()
self.T = np.matrix(mints.ao_kinetic())
self.S = np.matrix(mints.ao_overlap())
self.V = np.matrix(mints.ao_potential())
self.g = np.array(mints.ao_eri()).transpose((0,2,1,3))
# Determine the number of electrons and the number of doubly occupied orbitals
self.nelec = -mol.molecular_charge() #accounts for # of e- in ions
for A in range(mol.natom()):
self.nelec += int(mol.Z(A))
if mol.multiplicity() != 1 or self.nelec % 2:
raise Exception("This code only allows closed-shell molecules")
self.ndocc = self.nelec / 2 #number of doubly occupied orbitals
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
self.nbf = mints.basisset().nbf()
self.D = np.zeros((self.nbf,self.nbf))
#Form orthogonalizer X
e_values, e_vectors = la.eig(self.S)
v = np.diagflat(e_values)
vsqrt = np.sqrt(v)
vect_inv = la.inv(e_vectors)
b = np.dot(e_vectors, vsqrt)
Ssqrt = np.dot(b,vect_inv)
X = la.inv(Ssqrt)
self.X = X.real
def __init__(self, mol, mints):
self.mol = mol
self.mints = mints
self.V_nuc = mol.nuclear_repulsion_energy()
self.T = np.matrix(mints.ao_kinetic())
self.S = np.matrix(mints.ao_overlap())
self.V = np.matrix(mints.ao_potential())
self.g = np.array(mints.ao_eri()).swapaxes(1,2)
self.nelec = -mol.molecular_charge()
for A in range(mol.natom()):
self.nelec += int(mol.Z(A))
self.ndocc = int(self.nelec / 2)
self.nsocc = self.nelec - 2*self.ndocc
self.maxiter = psi4.get_global_option('MAXITER')
self.e_convergence = psi4.get_global_option('E_CONVERGENCE')
self.nbf = mints.basisset().nbf()
self.nsbf = 2*self.nbf
self.vu = np.matrix(np.zeros((self.nsbf, self.nsbf)))
# Transform the integral matrix
r = range(int(self.nsbf))
self.G = np.zeros((self.nsbf, self.nsbf, self.nsbf, self.nsbf))
for u in r:
u_i = u % self.nbf
for v in r:
v_i = v % self.nbf
for p in r:
p_i = p % self.nbf
for q in r:
q_i = q % self.nbf
self.G[u, p, v, q] += (self.delta(u,v) * self.delta(p,q) * self.g[u_i, p_i, v_i, q_i] - self.delta(u,q) * self.delta(p,v) * self.g[u_i, p_i, q_i, v_i])
def __init__(self, option, module=None):
self.option = option.upper()
if module:
self.module = module.upper()
else:
self.module = None
self.value_global = psi4.get_global_option(option)
self.haschanged_global = psi4.has_global_option_changed(option)
if self.module:
self.value_local = psi4.get_local_option(self.module, option)
self.haschanged_local = psi4.has_local_option_changed(self.module, option)
self.value_used = psi4.get_option(self.module, option)
self.haschanged_used = psi4.has_option_changed(self.module, option)
else:
self.value_local = None
self.haschanged_local = None
self.value_used = None
self.haschanged_used = None
def compute_energy(self):
# copy over object attributes to avoid having to write "self." a lot
h, g, D, X, Vnu, nocc = self.h, self.g, self.D, self.X, self.Vnu, self.nocc
self.E = 0.0
for i in range(psi4.get_option('SCF', 'MAXITER')):
v = np.einsum('mrns,sr', g, D) # e- field v_mu,nu = sum_rh,si <mu rh||mu si> D_si,rh
f = h + v # build fock matrix
tf = X*f*X # transform to orthogonalized AO basis
e, tC = la.eigh(tf) # diagonalize
C = X * tC # backtransform
oC = C[:,:nocc] # get occupied MO coefficients
D = oC * oC.T # build density matrix
E = np.trace((h + v/2)*D) + Vnu # compute energy by tracing with density matrix
dE = E - self.E # get change in energy
self.E, self.C, self.e = E, C, e # save these for later
print('UHF {:-3d}{:20.15f}{:20.15f}'.format(i, E, dE)) # print progress
if(np.fabs(dE) < psi4.get_global_option('E_CONVERGENCE')): break # quit if converged
return self.E
def format_options_for_input():
"""Function to return a string of commands to replicate the
current state of user-modified options. Used to capture C++
options information for distributed (sow/reap) input files.
.. caution:: Some features are not yet implemented. Buy a developer a coffee.
- Does not cover local (as opposed to global) options.
- Does not work with array-type options.
"""
commands = ''
commands += """\npsi4.set_memory(%s)\n\n""" % (psi4.get_memory())
for chgdopt in psi4.get_global_option_list():
if psi4.has_global_option_changed(chgdopt):
chgdoptval = psi4.get_global_option(chgdopt)
if isinstance(chgdoptval, basestring):
commands += """psi4.set_global_option('%s', '%s')\n""" % (chgdopt, chgdoptval)
elif isinstance(chgdoptval, int) or isinstance(chgdoptval, float):
commands += """psi4.set_global_option('%s', %s)\n""" % (chgdopt, chgdoptval)
else:
raise ValidationError('Option \'%s\' is not of a type (string, int, float, bool) that can be processed.' % (chgdopt))
return commands
def run_gaussian_2(name, **kwargs):
# throw an exception for open-shells
if (psi4.get_option('SCF','REFERENCE') != 'RHF' ):
raise ValidationError("""g2 computations require "reference rhf".""")
# stash user options:
optstash = p4util.OptionsState(
['FNOCC','COMPUTE_TRIPLES'],
['FNOCC','COMPUTE_MP4_TRIPLES'],
['FREEZE_CORE'],
['MP2_TYPE'],
['SCF','SCF_TYPE'])
# override default scf_type
psi4.set_local_option('SCF','SCF_TYPE','PK')
# optimize geometry at scf level
psi4.clean()
psi4.set_global_option('BASIS',"6-31G(D)")
driver.optimize('scf')
psi4.clean()
# scf frequencies for zpe
# NOTE This line should not be needed, but without it there's a seg fault
scf_e, ref = driver.frequency('scf', return_wfn=True)
# thermodynamic properties
du = psi4.get_variable('INTERNAL ENERGY CORRECTION')
dh = psi4.get_variable('ENTHALPY CORRECTION')
dg = psi4.get_variable('GIBBS FREE ENERGY CORRECTION')
freqs = ref.frequencies()
nfreq = freqs.dim(0)
freqsum = 0.0
for i in range(0, nfreq):
freqsum += freqs.get(i)
zpe = freqsum / p4const.psi_hartree2wavenumbers * 0.8929 * 0.5
psi4.clean()
# optimize geometry at mp2 (no frozen core) level
# note: freeze_core isn't an option in MP2
psi4.set_global_option('FREEZE_CORE',"FALSE")
psi4.set_global_option('MP2_TYPE', 'CONV')
driver.optimize('mp2')
psi4.clean()
# qcisd(t)
psi4.set_local_option('FNOCC','COMPUTE_MP4_TRIPLES',"TRUE")
psi4.set_global_option('FREEZE_CORE',"TRUE")
psi4.set_global_option('BASIS',"6-311G(D_P)")
ref = driver.proc.run_fnocc('qcisd(t)', return_wfn=True, **kwargs)
# HLC: high-level correction based on number of valence electrons
nirrep = ref.nirrep()
frzcpi = ref.frzcpi()
nfzc = 0
for i in range (0,nirrep):
nfzc += frzcpi[i]
nalpha = ref.nalpha() - nfzc
nbeta = ref.nbeta() - nfzc
# hlc of gaussian-2
hlc = -0.00481 * nalpha -0.00019 * nbeta
# hlc of gaussian-1
hlc1 = -0.00614 * nalpha
eqci_6311gdp = psi4.get_variable("QCISD(T) TOTAL ENERGY")
emp4_6311gd = psi4.get_variable("MP4 TOTAL ENERGY")
emp2_6311gd = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
# correction for diffuse functions
psi4.set_global_option('BASIS',"6-311+G(D_P)")
driver.energy('mp4')
emp4_6311pg_dp = psi4.get_variable("MP4 TOTAL ENERGY")
emp2_6311pg_dp = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
# correction for polarization functions
psi4.set_global_option('BASIS',"6-311G(2DF_P)")
driver.energy('mp4')
emp4_6311g2dfp = psi4.get_variable("MP4 TOTAL ENERGY")
emp2_6311g2dfp = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
# big basis mp2
psi4.set_global_option('BASIS',"6-311+G(3DF_2P)")
#run_fnocc('_mp2',**kwargs)
driver.energy('mp2')
emp2_big = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
eqci = eqci_6311gdp
e_delta_g2 = emp2_big + emp2_6311gd - emp2_6311g2dfp - emp2_6311pg_dp
e_plus = emp4_6311pg_dp - emp4_6311gd
e_2df = emp4_6311g2dfp - emp4_6311gd
eg2 = eqci + e_delta_g2 + e_plus + e_2df
eg2_mp2_0k = eqci + (emp2_big - emp2_6311gd) + hlc + zpe
psi4.print_out('\n')
psi4.print_out(' ==> G1/G2 Energy Components <==\n')
psi4.print_out('\n')
psi4.print_out(' QCISD(T): %20.12lf\n' % eqci)
psi4.print_out(' E(Delta): %20.12lf\n' % e_delta_g2)
psi4.print_out(' E(2DF): %20.12lf\n' % e_2df)
psi4.print_out(' E(+): %20.12lf\n' % e_plus)
psi4.print_out(' E(G1 HLC): %20.12lf\n' % hlc1)
psi4.print_out(' E(G2 HLC): %20.12lf\n' % hlc)
psi4.print_out(' E(ZPE): %20.12lf\n' % zpe)
psi4.print_out('\n')
psi4.print_out(' ==> 0 Kelvin Results <==\n')
psi4.print_out('\n')
eg2_0k = eg2 + zpe + hlc
psi4.print_out(' G1: %20.12lf\n' % (eqci + e_plus + e_2df + hlc1 + zpe))
psi4.print_out(' G2(MP2): %20.12lf\n' % eg2_mp2_0k)
psi4.print_out(' G2: %20.12lf\n' % eg2_0k)
psi4.set_variable("G1 TOTAL ENERGY",eqci + e_plus + e_2df + hlc1 + zpe)
psi4.set_variable("G2 TOTAL ENERGY",eg2_0k)
psi4.set_variable("G2(MP2) TOTAL ENERGY",eg2_mp2_0k)
psi4.print_out('\n')
T = psi4.get_global_option('T')
psi4.print_out(' ==> %3.0lf Kelvin Results <==\n'% T)
psi4.print_out('\n')
internal_energy = eg2_mp2_0k + du - zpe / 0.8929
enthalpy = eg2_mp2_0k + dh - zpe / 0.8929
gibbs = eg2_mp2_0k + dg - zpe / 0.8929
psi4.print_out(' G2(MP2) energy: %20.12lf\n' % internal_energy )
psi4.print_out(' G2(MP2) enthalpy: %20.12lf\n' % enthalpy)
psi4.print_out(' G2(MP2) free energy: %20.12lf\n' % gibbs)
psi4.print_out('\n')
psi4.set_variable("G2(MP2) INTERNAL ENERGY",internal_energy)
psi4.set_variable("G2(MP2) ENTHALPY",enthalpy)
psi4.set_variable("G2(MP2) FREE ENERGY",gibbs)
internal_energy = eg2_0k + du - zpe / 0.8929
enthalpy = eg2_0k + dh - zpe / 0.8929
gibbs = eg2_0k + dg - zpe / 0.8929
psi4.print_out(' G2 energy: %20.12lf\n' % internal_energy )
psi4.print_out(' G2 enthalpy: %20.12lf\n' % enthalpy)
psi4.print_out(' G2 free energy: %20.12lf\n' % gibbs)
psi4.set_variable("CURRENT ENERGY",eg2_0k)
psi4.set_variable("G2 INTERNAL ENERGY",internal_energy)
psi4.set_variable("G2 ENTHALPY",enthalpy)
psi4.set_variable("G2 FREE ENERGY",gibbs)
psi4.clean()
optstash.restore()
# return 0K g2 results
return eg2_0k
def _nbody_gufunc(func, method_string, **kwargs):
"""
Computes the nbody interaction energy, gradient, or Hessian depending on input.
Parameters
----------
func : python function
Python function that accepts method_string and a molecule and returns a energy, gradient, or Hessian.
method_string : str
Lowername to be passed to function
molecule : psi4.Molecule (default: Global Molecule)
Molecule to use in all computations
return_wfn : bool (default: False)
Return a wavefunction or not
bsse_type : str or list (default: None, this function is not called)
Type of BSSE correction to compute: CP, NoCP, or VMFC. The first in this list is returned by this function.
max_nbody : int
Maximum n-body to compute, cannot exceede the number of fragments in the moleucle
ptype : str
Type of the procedure passed in
return_total_data : bool (default: False)
If True returns the total data (energy/gradient/etc) of the system otherwise returns interaction data
Returns
-------
data : return type of func
The interaction data
wfn : psi4.Wavefunction (optional)
A wavefunction with energy/gradient/hessian set appropriotely. This wavefunction also contains
Notes
-----
This is a generalized univeral function for compute interaction quantities.
Examples
--------
"""
### ==> Parse some kwargs <==
kwargs = p4util.kwargs_lower(kwargs)
return_wfn = kwargs.pop('return_wfn', False)
ptype = kwargs.pop('ptype', None)
return_total_data = kwargs.pop('return_total_data', False)
molecule = kwargs.pop('molecule', psi4.get_active_molecule())
molecule.update_geometry()
psi4.clean_variables()
if ptype not in ['energy', 'gradient', 'hessian']:
raise ValidationError("""N-Body driver: The ptype '%s' is not regonized.""" % ptype)
# Figure out BSSE types
do_cp = False
do_nocp = False
do_vmfc = False
return_method = False
# Must be passed bsse_type
bsse_type_list = kwargs.pop('bsse_type')
if bsse_type_list is None:
raise ValidationError("N-Body GUFunc: Must pass a bsse_type")
if not isinstance(bsse_type_list, list):
bsse_type_list = [bsse_type_list]
for num, btype in enumerate(bsse_type_list):
if btype.lower() == 'cp':
do_cp = True
if (num == 0): return_method = 'cp'
elif btype.lower() == 'nocp':
do_nocp = True
if (num == 0): return_method = 'nocp'
elif btype.lower() == 'vmfc':
do_vmfc = True
if (num == 0): return_method = 'vmfc'
else:
raise ValidationError("N-Body GUFunc: bsse_type '%s' is not recognized" % btype.lower())
max_nbody = kwargs.get('max_nbody', -1)
max_frag = molecule.nfragments()
if max_nbody == -1:
max_nbody = molecule.nfragments()
else:
max_nbody = min(max_nbody, max_frag)
# What levels do we need?
nbody_range = range(1, max_nbody + 1)
fragment_range = range(1, max_frag + 1)
# If we are doing CP lets save them integrals
if 'cp' in bsse_type_list and (len(bsse_type_list) == 1):
# Set to save RI integrals for repeated full-basis computations
ri_ints_io = psi4.get_global_option('DF_INTS_IO')
# inquire if above at all applies to dfmp2 or just scf
psi4.set_global_option('DF_INTS_IO', 'SAVE')
psioh = psi4.IOManager.shared_object()
psioh.set_specific_retention(97, True)
bsse_str = bsse_type_list[0]
if len(bsse_type_list) >1:
bsse_str = str(bsse_type_list)
psi4.print_out("\n\n")
psi4.print_out(" ===> N-Body Interaction Abacus <===\n")
psi4.print_out(" BSSE Treatment: %s\n" % bsse_str)
cp_compute_list = {x:set() for x in nbody_range}
nocp_compute_list = {x:set() for x in nbody_range}
vmfc_compute_list = {x:set() for x in nbody_range}
vmfc_level_list = {x:set() for x in nbody_range} # Need to sum something slightly different
# Build up compute sets
if do_cp:
# Everything is in dimer basis
basis_tuple = tuple(fragment_range)
for nbody in nbody_range:
for x in it.combinations(fragment_range, nbody):
cp_compute_list[nbody].add( (x, basis_tuple) )
if do_nocp:
# Everything in monomer basis
for nbody in nbody_range:
for x in it.combinations(fragment_range, nbody):
nocp_compute_list[nbody].add( (x, x) )
if do_vmfc:
# Like a CP for all combinations of pairs or greater
for nbody in nbody_range:
for cp_combos in it.combinations(fragment_range, nbody):
basis_tuple = tuple(cp_combos)
for interior_nbody in nbody_range:
for x in it.combinations(cp_combos, interior_nbody):
combo_tuple = (x, basis_tuple)
vmfc_compute_list[interior_nbody].add( combo_tuple )
vmfc_level_list[len(basis_tuple)].add( combo_tuple )
# Build a comprehensive compute_range
compute_list = {x:set() for x in nbody_range}
for n in nbody_range:
compute_list[n] |= cp_compute_list[n]
compute_list[n] |= nocp_compute_list[n]
compute_list[n] |= vmfc_compute_list[n]
psi4.print_out(" Number of %d-body computations: %d\n" % (n, len(compute_list[n])))
# Build size and slices dictionaries
fragment_size_dict = {frag: molecule.extract_subsets(frag).natom() for
frag in range(1, max_frag+1)}
start = 0
fragment_slice_dict = {}
for k, v in fragment_size_dict.items():
fragment_slice_dict[k] = slice(start, start + v)
start += v
molecule_total_atoms = sum(fragment_size_dict.values())
# Now compute the energies
energies_dict = {}
ptype_dict = {}
for n in compute_list.keys():
psi4.print_out("\n ==> N-Body: Now computing %d-body complexes <==\n\n" % n)
print("\n ==> N-Body: Now computing %d-body complexes <==\n" % n)
total = len(compute_list[n])
for num, pair in enumerate(compute_list[n]):
psi4.print_out("\n N-Body: Computing complex (%d/%d) with fragments %s in the basis of fragments %s.\n\n" %
(num + 1, total, str(pair[0]), str(pair[1])))
ghost = list(set(pair[1]) - set(pair[0]))
current_mol = molecule.extract_subsets(list(pair[0]), ghost)
ptype_dict[pair] = func(method_string, molecule=current_mol, **kwargs)
energies_dict[pair] = psi4.get_variable("CURRENT ENERGY")
psi4.print_out("\n N-Body: Complex Energy (fragments = %s, basis = %s: %20.14f)\n" %
(str(pair[0]), str(pair[1]), energies_dict[pair]))
if 'cp' in bsse_type_list and (len(bsse_type_list) == 1):
psi4.set_global_option('DF_INTS_IO', 'LOAD')
psi4.clean()
# Final dictionaries
cp_energy_by_level = {n: 0.0 for n in nbody_range}
nocp_energy_by_level = {n: 0.0 for n in nbody_range}
cp_energy_body_dict = {n: 0.0 for n in nbody_range}
nocp_energy_body_dict = {n: 0.0 for n in nbody_range}
vmfc_energy_body_dict = {n: 0.0 for n in nbody_range}
# Build out ptype dictionaries if needed
if ptype != 'energy':
if ptype == 'gradient':
arr_shape = (molecule_total_atoms, 3)
elif ptype == 'hessian':
arr_shape = (molecule_total_atoms * 3, molecule_total_atoms * 3)
else:
raise KeyError("N-Body: ptype '%s' not recognized" % ptype)
cp_ptype_by_level = {n: np.zeros(arr_shape) for n in nbody_range}
nocp_ptype_by_level = {n: np.zeros(arr_shape) for n in nbody_range}
cp_ptype_body_dict = {n: np.zeros(arr_shape) for n in nbody_range}
nocp_ptype_body_dict = {n: np.zeros(arr_shape) for n in nbody_range}
vmfc_ptype_body_dict = {n: np.zeros(arr_shape) for n in nbody_range}
else:
cp_ptype_by_level, cp_ptype_body_dict = None, None
nocp_ptype_by_level, nocp_ptype_body_dict = None, None
vmfc_ptype_by_level= None
# Sum up all of the levels
for n in nbody_range:
# Energy
cp_energy_by_level[n] = sum(energies_dict[v] for v in cp_compute_list[n])
nocp_energy_by_level[n] = sum(energies_dict[v] for v in nocp_compute_list[n])
# Special vmfc case
if n > 1:
vmfc_energy_body_dict[n] = vmfc_energy_body_dict[n - 1]
for tup in vmfc_level_list[n]:
vmfc_energy_body_dict[n] += ((-1) ** (n - len(tup[0]))) * energies_dict[tup]
# Do ptype
if ptype != 'energy':
_sum_cluster_ptype_data(ptype, ptype_dict, cp_compute_list[n],
fragment_slice_dict, fragment_size_dict,
cp_ptype_by_level[n])
_sum_cluster_ptype_data(ptype, ptype_dict, nocp_compute_list[n],
fragment_slice_dict, fragment_size_dict,
nocp_ptype_by_level[n])
_sum_cluster_ptype_data(ptype, ptype_dict, vmfc_level_list[n],
fragment_slice_dict, fragment_size_dict,
vmfc_ptype_by_level[n], vmfc=True)
# Compute cp energy and ptype
if do_cp:
for n in nbody_range:
if n == max_frag:
cp_energy_body_dict[n] = cp_energy_by_level[n]
if ptype != 'energy':
cp_ptype_body_dict[n][:] = cp_ptype_by_level[n]
continue
for k in range(1, n + 1):
take_nk = nCr(max_frag - k - 1, n - k)
sign = ((-1) ** (n - k))
value = cp_energy_by_level[k]
cp_energy_body_dict[n] += take_nk * sign * value
if ptype != 'energy':
value = cp_ptype_by_level[k]
cp_ptype_body_dict[n] += take_nk * sign * value
_print_nbody_energy(cp_energy_body_dict, "Counterpoise Corrected (CP)")
cp_interaction_energy = cp_energy_body_dict[max_nbody] - cp_energy_body_dict[1]
psi4.set_variable('Counterpoise Corrected Total Energy', cp_energy_body_dict[max_nbody])
psi4.set_variable('Counterpoise Corrected Interaction Energy', cp_interaction_energy)
for n in nbody_range[1:]:
var_key = 'CP-CORRECTED %d-BODY INTERACTION ENERGY' % n
psi4.set_variable(var_key, cp_energy_body_dict[n] - cp_energy_body_dict[1])
# Compute nocp energy and ptype
if do_nocp:
for n in nbody_range:
if n == max_frag:
nocp_energy_body_dict[n] = nocp_energy_by_level[n]
if ptype != 'energy':
nocp_ptype_body_dict[n][:] = nocp_ptype_by_level[n]
continue
for k in range(1, n + 1):
take_nk = nCr(max_frag - k - 1, n - k)
sign = ((-1) ** (n - k))
value = nocp_energy_by_level[k]
nocp_energy_body_dict[n] += take_nk * sign * value
if ptype != 'energy':
value = nocp_ptype_by_level[k]
nocp_ptype_body_dict[n] += take_nk * sign * value
_print_nbody_energy(nocp_energy_body_dict, "Non-Counterpoise Corrected (NoCP)")
nocp_interaction_energy = nocp_energy_body_dict[max_nbody] - nocp_energy_body_dict[1]
psi4.set_variable('Non-Counterpoise Corrected Total Energy', nocp_energy_body_dict[max_nbody])
psi4.set_variable('Non-Counterpoise Corrected Interaction Energy', nocp_interaction_energy)
for n in nbody_range[1:]:
var_key = 'NOCP-CORRECTED %d-BODY INTERACTION ENERGY' % n
psi4.set_variable(var_key, nocp_energy_body_dict[n] - nocp_energy_body_dict[1])
# Compute vmfc energy and ptype
if do_vmfc:
_print_nbody_energy(vmfc_energy_body_dict, "Valiron-Mayer Function Couterpoise (VMFC)")
vmfc_interaction_energy = vmfc_energy_body_dict[max_nbody] - vmfc_energy_body_dict[1]
psi4.set_variable('Valiron-Mayer Function Couterpoise Total Energy', vmfc_energy_body_dict[max_nbody])
psi4.set_variable('Valiron-Mayer Function Couterpoise Interaction Energy', vmfc_interaction_energy)
for n in nbody_range[1:]:
var_key = 'VMFC-CORRECTED %d-BODY INTERACTION ENERGY' % n
psi4.set_variable(var_key, vmfc_energy_body_dict[n] - vmfc_energy_body_dict[1])
if return_method == 'cp':
ptype_body_dict = cp_ptype_body_dict
energy_body_dict = cp_energy_body_dict
elif return_method == 'nocp':
ptype_body_dict = nocp_ptype_body_dict
energy_body_dict = nocp_energy_body_dict
elif return_method == 'vmfc':
ptype_body_dict = vmfc_ptype_body_dict
energy_body_dict = vmfc_energy_body_dict
else:
raise ValidationError("N-Body Wrapper: Invalid return type. Should never be here, please post this error on github.")
# Figure out and build return types
if return_total_data:
ret_energy = energy_body_dict[max_nbody]
else:
ret_energy = energy_body_dict[max_nbody]
ret_energy -= energy_body_dict[1]
if ptype != 'energy':
if return_total_data:
np_final_ptype = ptype_body_dict[max_nbody].copy()
else:
np_final_ptype = ptype_body_dict[max_nbody].copy()
np_final_ptype -= ptype_body_dict[1]
ret_ptype = psi4.Matrix(*np_cp_final_ptype.shape)
ret_ptype_view = np.asarray(final_ptype)
ret_ptype_view[:] = np_final_ptype
else:
ret_ptype = ret_energy
# Build and set a wavefunction
wfn = psi4.new_wavefunction(molecule, 'sto-3g')
wfn.nbody_energy = energies_dict
wfn.nbody_ptype = ptype_dict
wfn.nbody_body_energy = energy_body_dict
wfn.nbody_body_ptype = ptype_body_dict
if ptype == 'gradient':
wfn.set_gradient(ret_ptype)
elif ptype == 'hessian':
wfn.set_hessian(ret_ptype)
psi4.set_variable("CURRENT ENERGY", ret_energy)
if return_wfn:
return (ret_ptype, wfn)
else:
return ret_ptype
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 frac_traverse(molecule, **kwargs):
kwargs = p4util.kwargs_lower(kwargs)
# The molecule is required, and should be the neutral species
molecule.update_geometry()
charge0 = molecule.molecular_charge()
mult0 = molecule.multiplicity()
chargep = charge0 + 1
chargem = charge0 - 1
# By default, the multiplicity of the cation/anion are mult0 + 1
# These are overridden with the cation_mult and anion_mult kwargs
multp = kwargs.get('cation_mult', mult0 + 1)
multm = kwargs.get('anion_mult', mult0 + 1)
# By default, we start the frac procedure on the 25th iteration
# when not reading a previous guess
frac_start = kwargs.get('frac_start', 25)
# By default, we occupy by tenths of electrons
HOMO_occs = kwargs.get(
'HOMO_occs', [1.0, 0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1, 0.0])
LUMO_occs = kwargs.get(
'LUMO_occs', [1.0, 0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1, 0.0])
# By default, H**O and LUMO are both in alpha
Z = 0
for A in range(molecule.natom()):
Z += molecule.Z(A)
Z -= charge0
H**O = kwargs.get('H**O', (Z / 2 + 1 if (Z % 2) else Z / 2))
LUMO = kwargs.get('LUMO', H**O + 1)
# By default, DIIS in FRAC (1.0 occupation is always DIIS'd)
frac_diis = kwargs.get('frac_diis', True)
# By default, use the neutral orbitals as a guess for the anion
neutral_guess = kwargs.get('neutral_guess', True)
# By default, burn-in with UHF first, if UKS
hf_guess = False
if psi4.get_global_option('REFERENCE') == 'UKS':
hf_guess = kwargs.get('hf_guess', True)
# By default, re-guess at each N
continuous_guess = kwargs.get('continuous_guess', False)
# By default, drop the files to the molecule's name
root = kwargs.get('filename', molecule.name())
traverse_filename = root + '.traverse.dat'
# => Traverse <= #
occs = []
energies = []
potentials = []
convs = []
# => Run the neutral for its orbitals, if requested <= #
old_df_ints_io = psi4.get_global_option("DF_INTS_IO")
psi4.set_global_option("DF_INTS_IO", "SAVE")
old_guess = psi4.get_global_option("GUESS")
if (neutral_guess):
if (hf_guess):
psi4.set_global_option("REFERENCE", "UHF")
energy('scf')
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("DF_INTS_IO", "LOAD")
# => Run the anion first <= #
molecule.set_molecular_charge(chargem)
molecule.set_multiplicity(multm)
# => Burn the anion in with hf, if requested <= #
if hf_guess:
psi4.set_global_option("REFERENCE", "UHF")
energy('scf', molecule=molecule, **kwargs)
psi4.set_global_option("REFERENCE", "UKS")
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("DF_INTS_IO", "SAVE")
psi4.set_global_option("FRAC_START", frac_start)
psi4.set_global_option("FRAC_RENORMALIZE", True)
psi4.set_global_option("FRAC_LOAD", False)
for occ in LUMO_occs:
psi4.set_global_option("FRAC_OCC", [LUMO])
psi4.set_global_option("FRAC_VAL", [occ])
E, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
C = 1
if E == 0.0:
E = psi4.get_variable('SCF ITERATION ENERGY')
C = 0
if LUMO > 0:
eps = wfn.epsilon_a()
potentials.append(eps[int(LUMO) - 1])
else:
eps = wfn.epsilon_b()
potentials.append(eps[-int(LUMO) - 1])
occs.append(occ)
energies.append(E)
convs.append(C)
psi4.set_global_option("FRAC_START", 2)
psi4.set_global_option("FRAC_LOAD", True)
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("FRAC_DIIS", frac_diis)
psi4.set_global_option("DF_INTS_IO", "LOAD")
# => Run the neutral next <= #
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
# Burn the neutral in with hf, if requested <= #
if not continuous_guess:
psi4.set_global_option("GUESS", old_guess)
if hf_guess:
psi4.set_global_option("FRAC_START", 0)
psi4.set_global_option("REFERENCE", "UHF")
energy('scf', molecule=molecule, **kwargs)
psi4.set_global_option("REFERENCE", "UKS")
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("FRAC_LOAD", False)
psi4.set_global_option("FRAC_START", frac_start)
psi4.set_global_option("FRAC_RENORMALIZE", True)
for occ in HOMO_occs:
psi4.set_global_option("FRAC_OCC", [H**O])
psi4.set_global_option("FRAC_VAL", [occ])
E, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
C = 1
if E == 0.0:
E = psi4.get_variable('SCF ITERATION ENERGY')
C = 0
if LUMO > 0:
eps = wfn.epsilon_a()
potentials.append(eps[int(H**O) - 1])
else:
eps = wfn.epsilon_b()
potentials.append(eps[-int(H**O) - 1])
occs.append(occ - 1.0)
energies.append(E)
convs.append(C)
psi4.set_global_option("FRAC_START", 2)
psi4.set_global_option("FRAC_LOAD", True)
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("FRAC_DIIS", frac_diis)
psi4.set_global_option("DF_INTS_IO", "LOAD")
psi4.set_global_option("DF_INTS_IO", old_df_ints_io)
# => Print the results out <= #
E = {}
psi4.print_out(
"""\n ==> Fractional Occupation Traverse Results <==\n\n""")
psi4.print_out("""\t%-11s %-24s %-24s %11s\n""" %
('N', 'Energy', 'H**O Energy', 'Converged'))
for k in range(len(occs)):
psi4.print_out("""\t%11.3E %24.16E %24.16E %11d\n""" %
(occs[k], energies[k], potentials[k], convs[k]))
E[occs[k]] = energies[k]
psi4.print_out('\n\t"You trying to be a hero Watkins?"\n')
psi4.print_out('\t"Just trying to kill some bugs sir!"\n')
psi4.print_out('\t\t\t-Starship Troopers\n')
# Drop the files out
fh = open(traverse_filename, 'w')
fh.write("""\t%-11s %-24s %-24s %11s\n""" %
('N', 'Energy', 'H**O Energy', 'Converged'))
for k in range(len(occs)):
fh.write("""\t%11.3E %24.16E %24.16E %11d\n""" %
(occs[k], energies[k], potentials[k], convs[k]))
fh.close()
# Properly, should clone molecule but since not returned and easy to unblemish,
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
return E
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 frac_traverse(molecule, **kwargs):
kwargs = p4util.kwargs_lower(kwargs)
# The molecule is required, and should be the neutral species
molecule.update_geometry()
charge0 = molecule.molecular_charge()
mult0 = molecule.multiplicity()
chargep = charge0 + 1
chargem = charge0 - 1
# By default, the multiplicity of the cation/anion are mult0 + 1
# These are overridden with the cation_mult and anion_mult kwargs
multp = kwargs.get('cation_mult', mult0 + 1)
multm = kwargs.get('anion_mult', mult0 + 1)
# By default, we start the frac procedure on the 25th iteration
# when not reading a previous guess
frac_start = kwargs.get('frac_start', 25)
# By default, we occupy by tenths of electrons
HOMO_occs = kwargs.get('HOMO_occs', [1.0, 0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1, 0.0])
LUMO_occs = kwargs.get('LUMO_occs', [1.0, 0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1, 0.0])
# By default, H**O and LUMO are both in alpha
Z = 0;
for A in range(molecule.natom()):
Z += molecule.Z(A)
Z -= charge0
H**O = kwargs.get('H**O', (Z / 2 + 1 if (Z % 2) else Z / 2))
LUMO = kwargs.get('LUMO', H**O + 1)
# By default, DIIS in FRAC (1.0 occupation is always DIIS'd)
frac_diis = kwargs.get('frac_diis', True)
# By default, use the neutral orbitals as a guess for the anion
neutral_guess = kwargs.get('neutral_guess', True)
# By default, burn-in with UHF first, if UKS
hf_guess = False
if psi4.get_global_option('REFERENCE') == 'UKS':
hf_guess = kwargs.get('hf_guess', True)
# By default, re-guess at each N
continuous_guess = kwargs.get('continuous_guess', False)
# By default, drop the files to the molecule's name
root = kwargs.get('filename', molecule.name())
traverse_filename = root + '.traverse.dat'
# => Traverse <= #
occs = []
energies = []
potentials = []
convs = []
# => Run the neutral for its orbitals, if requested <= #
old_df_ints_io = psi4.get_global_option("DF_INTS_IO")
psi4.set_global_option("DF_INTS_IO", "SAVE")
old_guess = psi4.get_global_option("GUESS")
if (neutral_guess):
if (hf_guess):
psi4.set_global_option("REFERENCE","UHF")
energy('scf')
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("DF_INTS_IO", "LOAD")
# => Run the anion first <= #
molecule.set_molecular_charge(chargem)
molecule.set_multiplicity(multm)
# => Burn the anion in with hf, if requested <= #
if hf_guess:
psi4.set_global_option("REFERENCE","UHF")
energy('scf', molecule=molecule, **kwargs)
psi4.set_global_option("REFERENCE","UKS")
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("DF_INTS_IO", "SAVE")
psi4.set_global_option("FRAC_START", frac_start)
psi4.set_global_option("FRAC_RENORMALIZE", True)
psi4.set_global_option("FRAC_LOAD", False)
for occ in LUMO_occs:
psi4.set_global_option("FRAC_OCC", [LUMO])
psi4.set_global_option("FRAC_VAL", [occ])
E, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
C = 1
if E == 0.0:
E = psi4.get_variable('SCF ITERATION ENERGY')
C = 0
if LUMO > 0:
eps = wfn.epsilon_a()
potentials.append(eps[int(LUMO) - 1])
else:
eps = wfn.epsilon_b()
potentials.append(eps[-int(LUMO) - 1])
occs.append(occ)
energies.append(E)
convs.append(C)
psi4.set_global_option("FRAC_START", 2)
psi4.set_global_option("FRAC_LOAD", True)
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("FRAC_DIIS", frac_diis)
psi4.set_global_option("DF_INTS_IO", "LOAD")
# => Run the neutral next <= #
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
# Burn the neutral in with hf, if requested <= #
if not continuous_guess:
psi4.set_global_option("GUESS", old_guess)
if hf_guess:
psi4.set_global_option("FRAC_START", 0)
psi4.set_global_option("REFERENCE", "UHF")
energy('scf', molecule=molecule, **kwargs)
psi4.set_global_option("REFERENCE", "UKS")
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("FRAC_LOAD", False)
psi4.set_global_option("FRAC_START", frac_start)
psi4.set_global_option("FRAC_RENORMALIZE", True)
for occ in HOMO_occs:
psi4.set_global_option("FRAC_OCC", [H**O])
psi4.set_global_option("FRAC_VAL", [occ])
E, wfn = energy('scf', return_wfn=True, molecule=molecule, **kwargs)
C = 1
if E == 0.0:
E = psi4.get_variable('SCF ITERATION ENERGY')
C = 0
if LUMO > 0:
eps = wfn.epsilon_a()
potentials.append(eps[int(H**O) - 1])
else:
eps = wfn.epsilon_b()
potentials.append(eps[-int(H**O) - 1])
occs.append(occ - 1.0)
energies.append(E)
convs.append(C)
psi4.set_global_option("FRAC_START", 2)
psi4.set_global_option("FRAC_LOAD", True)
psi4.set_global_option("GUESS", "READ")
psi4.set_global_option("FRAC_DIIS", frac_diis)
psi4.set_global_option("DF_INTS_IO", "LOAD")
psi4.set_global_option("DF_INTS_IO", old_df_ints_io)
# => Print the results out <= #
E = {}
psi4.print_out("""\n ==> Fractional Occupation Traverse Results <==\n\n""")
psi4.print_out("""\t%-11s %-24s %-24s %11s\n""" % ('N', 'Energy', 'H**O Energy', 'Converged'))
for k in range(len(occs)):
psi4.print_out("""\t%11.3E %24.16E %24.16E %11d\n""" % (occs[k], energies[k], potentials[k], convs[k]))
E[occs[k]] = energies[k]
psi4.print_out('\n\t"You trying to be a hero Watkins?"\n')
psi4.print_out('\t"Just trying to kill some bugs sir!"\n')
psi4.print_out('\t\t\t-Starship Troopers\n')
# Drop the files out
fh = open(traverse_filename, 'w')
fh.write("""\t%-11s %-24s %-24s %11s\n""" % ('N', 'Energy', 'H**O Energy', 'Converged'))
for k in range(len(occs)):
fh.write("""\t%11.3E %24.16E %24.16E %11d\n""" % (occs[k], energies[k], potentials[k], convs[k]))
fh.close()
# Properly, should clone molecule but since not returned and easy to unblemish,
molecule.set_molecular_charge(charge0)
molecule.set_multiplicity(mult0)
return E
X = -indx.einsum('ai', (w, "ia"), (Ep1, "ia"))
U = la.expm(X - X.T)
spinorb.rotate_orbitals(U)
h = spinorb.build_mo_H()
g = spinorb.build_mo_antisymmetrized_G()
f = spinorb.build_mo_F()
Ep2 = spinorb.build_Ep2()
np.fill_diagonal(f, 0.0)
t = Ep2 * indx.meinsums('ijab', [1., I, (g, "ijab")],
[1., P("ab"), (f, "ac"), (t, "ijcb")],
[-1., P("ij"), (f, "ki"), (t, "kjab")])
E = indx.meinsums('', [1., I, (h, "pq"), (G1, "pq")],
[1. / 4, I, (g, "pqrs"), (G2, "pqrs")]) + Vnu
dE = E - self.E
self.E = E
psi4.print_out('\n@OMP2{:-3d}{:20.15f}{:20.15f}'.format(i, E, dE))
if (abs(dE) < e_conv): break
return self.E
# keyword values
maxiter = psi4.get_global_option('MAXITER')
e_conv = psi4.get_global_option('E_CONVERGENCE')
def run_gaussian_2(name, **kwargs):
# throw an exception for open-shells
if (psi4.get_option('SCF', 'REFERENCE') != 'RHF'):
raise ValidationError("""g2 computations require "reference rhf".""")
# stash user options:
optstash = p4util.OptionsState(['FNOCC', 'COMPUTE_TRIPLES'],
['FNOCC', 'COMPUTE_MP4_TRIPLES'],
['FREEZE_CORE'], ['MP2_TYPE'],
['SCF', 'SCF_TYPE'])
# override default scf_type
psi4.set_local_option('SCF', 'SCF_TYPE', 'PK')
# optimize geometry at scf level
psi4.clean()
psi4.set_global_option('BASIS', "6-31G(D)")
driver.optimize('scf')
psi4.clean()
# scf frequencies for zpe
# NOTE This line should not be needed, but without it there's a seg fault
scf_e, ref = driver.frequency('scf', return_wfn=True)
# thermodynamic properties
du = psi4.get_variable('INTERNAL ENERGY CORRECTION')
dh = psi4.get_variable('ENTHALPY CORRECTION')
dg = psi4.get_variable('GIBBS FREE ENERGY CORRECTION')
freqs = ref.frequencies()
nfreq = freqs.dim(0)
freqsum = 0.0
for i in range(0, nfreq):
freqsum += freqs.get(i)
zpe = freqsum / p4const.psi_hartree2wavenumbers * 0.8929 * 0.5
psi4.clean()
# optimize geometry at mp2 (no frozen core) level
# note: freeze_core isn't an option in MP2
psi4.set_global_option('FREEZE_CORE', "FALSE")
psi4.set_global_option('MP2_TYPE', 'CONV')
driver.optimize('mp2')
psi4.clean()
# qcisd(t)
psi4.set_local_option('FNOCC', 'COMPUTE_MP4_TRIPLES', "TRUE")
psi4.set_global_option('FREEZE_CORE', "TRUE")
psi4.set_global_option('BASIS', "6-311G(D_P)")
ref = driver.proc.run_fnocc('qcisd(t)', return_wfn=True, **kwargs)
# HLC: high-level correction based on number of valence electrons
nirrep = ref.nirrep()
frzcpi = ref.frzcpi()
nfzc = 0
for i in range(0, nirrep):
nfzc += frzcpi[i]
nalpha = ref.nalpha() - nfzc
nbeta = ref.nbeta() - nfzc
# hlc of gaussian-2
hlc = -0.00481 * nalpha - 0.00019 * nbeta
# hlc of gaussian-1
hlc1 = -0.00614 * nalpha
eqci_6311gdp = psi4.get_variable("QCISD(T) TOTAL ENERGY")
emp4_6311gd = psi4.get_variable("MP4 TOTAL ENERGY")
emp2_6311gd = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
# correction for diffuse functions
psi4.set_global_option('BASIS', "6-311+G(D_P)")
driver.energy('mp4')
emp4_6311pg_dp = psi4.get_variable("MP4 TOTAL ENERGY")
emp2_6311pg_dp = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
# correction for polarization functions
psi4.set_global_option('BASIS', "6-311G(2DF_P)")
driver.energy('mp4')
emp4_6311g2dfp = psi4.get_variable("MP4 TOTAL ENERGY")
emp2_6311g2dfp = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
# big basis mp2
psi4.set_global_option('BASIS', "6-311+G(3DF_2P)")
#run_fnocc('_mp2',**kwargs)
driver.energy('mp2')
emp2_big = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
eqci = eqci_6311gdp
e_delta_g2 = emp2_big + emp2_6311gd - emp2_6311g2dfp - emp2_6311pg_dp
e_plus = emp4_6311pg_dp - emp4_6311gd
e_2df = emp4_6311g2dfp - emp4_6311gd
eg2 = eqci + e_delta_g2 + e_plus + e_2df
eg2_mp2_0k = eqci + (emp2_big - emp2_6311gd) + hlc + zpe
psi4.print_out('\n')
psi4.print_out(' ==> G1/G2 Energy Components <==\n')
psi4.print_out('\n')
psi4.print_out(' QCISD(T): %20.12lf\n' % eqci)
psi4.print_out(' E(Delta): %20.12lf\n' % e_delta_g2)
psi4.print_out(' E(2DF): %20.12lf\n' % e_2df)
psi4.print_out(' E(+): %20.12lf\n' % e_plus)
psi4.print_out(' E(G1 HLC): %20.12lf\n' % hlc1)
psi4.print_out(' E(G2 HLC): %20.12lf\n' % hlc)
psi4.print_out(' E(ZPE): %20.12lf\n' % zpe)
psi4.print_out('\n')
psi4.print_out(' ==> 0 Kelvin Results <==\n')
psi4.print_out('\n')
eg2_0k = eg2 + zpe + hlc
psi4.print_out(' G1: %20.12lf\n' %
(eqci + e_plus + e_2df + hlc1 + zpe))
psi4.print_out(' G2(MP2): %20.12lf\n' % eg2_mp2_0k)
psi4.print_out(' G2: %20.12lf\n' % eg2_0k)
psi4.set_variable("G1 TOTAL ENERGY", eqci + e_plus + e_2df + hlc1 + zpe)
psi4.set_variable("G2 TOTAL ENERGY", eg2_0k)
psi4.set_variable("G2(MP2) TOTAL ENERGY", eg2_mp2_0k)
psi4.print_out('\n')
T = psi4.get_global_option('T')
psi4.print_out(' ==> %3.0lf Kelvin Results <==\n' % T)
psi4.print_out('\n')
internal_energy = eg2_mp2_0k + du - zpe / 0.8929
enthalpy = eg2_mp2_0k + dh - zpe / 0.8929
gibbs = eg2_mp2_0k + dg - zpe / 0.8929
psi4.print_out(' G2(MP2) energy: %20.12lf\n' % internal_energy)
psi4.print_out(' G2(MP2) enthalpy: %20.12lf\n' % enthalpy)
psi4.print_out(' G2(MP2) free energy: %20.12lf\n' % gibbs)
psi4.print_out('\n')
psi4.set_variable("G2(MP2) INTERNAL ENERGY", internal_energy)
psi4.set_variable("G2(MP2) ENTHALPY", enthalpy)
psi4.set_variable("G2(MP2) FREE ENERGY", gibbs)
internal_energy = eg2_0k + du - zpe / 0.8929
enthalpy = eg2_0k + dh - zpe / 0.8929
gibbs = eg2_0k + dg - zpe / 0.8929
psi4.print_out(' G2 energy: %20.12lf\n' % internal_energy)
psi4.print_out(' G2 enthalpy: %20.12lf\n' % enthalpy)
psi4.print_out(' G2 free energy: %20.12lf\n' % gibbs)
psi4.set_variable("CURRENT ENERGY", eg2_0k)
psi4.set_variable("G2 INTERNAL ENERGY", internal_energy)
psi4.set_variable("G2 ENTHALPY", enthalpy)
psi4.set_variable("G2 FREE ENERGY", gibbs)
psi4.clean()
optstash.restore()
# return 0K g2 results
return eg2_0k
def get_conv():
# get convergence
return psi4.get_global_option('E_CONVERGENCE')
def get_conv():
# get convergence
return psi4.get_global_option('E_CONVERGENCE')
[ 1./4, P("ij") , (g,"klcd"), (t1,"ic" ), (t1,"jd" ), (t2,"klab") ],
[ 1./4, P("ab") , (g,"klcd"), (t1,"ka" ), (t1,"lb" ), (t2,"ijcd") ],
[ 1. , P("ij|ab"), (g,"klcd"), (t1,"ic" ), (t1,"lb" ), (t2,"kjad") ],
[ 1./4, P("ij|ab"), (g,"klcd"), (t1,"ic" ), (t1,"ka" ), (t1,"jd" ), (t1,"lb" )])
t1 = t1 + Ep1 * R1
t2 = t2 + Ep2 * R2
if do_diis: diis.add_vec((t1, R1), (t2, R2))
E = indx.meinsums('',
[1./4, I, (g,"ijab"), (t2,"ijab") ],
[1./2, I, (g,"ijab"), (t1,"ia" ), (t1,"jb" )])
dE = E - self.E
self.E = E
psi4.print_out('\n@CCSD{:-3d}{:20.15f}{:20.15f}'.format(i, E, dE))
if(abs(dE) < econv): break
self.t1 = t1
self.t2 = t2
return self.E
# keyword values
maxiter = psi4.get_global_option('MAXITER')
econv = psi4.get_global_option('E_CONVERGENCE')
do_diis = psi4.get_global_option('DIIS')
diis_start = psi4.get_global_option('DIIS_START')
def writeCSX(name, **kwargs):
"""function to write the CSX file
"""
if not psi4.get_global_option('WRITE_CSX'):
return
# import csx_api for csx writing
import os
import math
import inspect
#import openbabel
import qcdb
import qcdb.periodictable
import csx2_api as api
lowername = name.lower()
# Make sure the molecule the user provided is the active one
if ('molecule' in kwargs):
activate(kwargs['molecule'])
del kwargs['molecule']
molecule = psi4.get_active_molecule()
molecule.update_geometry()
# Determine the derivative type
calledby = inspect.stack()[1][3]
derdict = {
'energy': 0,
'property': 0,
'gradient': 1,
'optimize': 1,
'frequency': 2,
'frequencies': 2,
'hessian': 2,
}
dertype = derdict[calledby]
hasFreq = False
# Start to write the CSX file
# First grab molecular information and energies from psi4
geom = molecule.save_string_xyz() # OB
atomLine = geom.split('\n') # OB
# general molecular information
atomNum = molecule.natom()
molSym = molecule.schoenflies_symbol()
molCharge = molecule.molecular_charge()
molMulti = molecule.multiplicity()
# energy information
molBasis = psi4.get_global_option('BASIS')
molSpin = psi4.get_global_option('REFERENCE')
molMethod = psi4.get_global_option('WFN')
mol1E = psi4.get_variable('ONE-ELECTRON ENERGY')
mol2E = psi4.get_variable('TWO-ELECTRON ENERGY')
molNE = psi4.get_variable('NUCLEAR REPULSION ENERGY')
molPE = mol1E + mol2E
molEE = psi4.get_variable('CURRENT ENERGY')
# wavefunction information
try:
wfn = kwargs['wfn']
except AttributeError:
pass
if wfn:
molOrbE = wfn.epsilon_a()
molOrbEb = wfn.epsilon_b()
orbNmopi = wfn.nmopi()
orbNsopi = wfn.nsopi()
orbNum = wfn.nmo() if molOrbE else 0
orbSNum = wfn.nso()
molOrb = wfn.Ca()
orbNirrep = wfn.nirrep()
orbAotoso = wfn.aotoso()
orbDoccpi = wfn.doccpi()
orbSoccpi = wfn.soccpi()
basisNbf = wfn.basisset().nbf()
basisDim = psi4.Dimension(1, 'basisDim')
basisDim.__setitem__(0, basisNbf)
wfnRestricted = True
orbE = []
hlist = []
orblist = []
orbOcc = []
molOrbmo = psi4.Matrix('molOrbmo', basisDim, orbNmopi)
molOrbmo.gemm(False, False, 1.0, orbAotoso, molOrb, 0.0)
if molSpin == 'UHF':
wfnRestricted = False
orbEb = []
hlistCb = []
orblistCb = []
orbOccCb = []
molOrbCb = wfn.Cb()
molOrbmoCb = psi4.Matrix('molOrbmoCb', basisDim, orbNmopi)
molOrbmoCb.gemm(False, False, 1.0, orbAotoso, molOrbCb, 0.0)
count = 0
eleExtra = 1 if wfnRestricted else 0
for ih in range(orbNirrep):
for iorb in range(orbNmopi.__getitem__(ih)):
hlist.append(ih)
orblist.append(iorb)
if molOrbE:
orbE.append(molOrbE.get(count))
eleNum = 1 if iorb < (orbDoccpi.__getitem__(ih) + orbSoccpi.__getitem__(ih)) else 0
eleNum += eleExtra if iorb < orbDoccpi.__getitem__(ih) else 0
orbOcc.append(eleNum)
count += 1
orbMos = sorted(zip(orbE, zip(hlist, orblist)))
orbOccString = ' '.join(str(x) for x in sorted(orbOcc, reverse=True))
orbCaString = []
for imos in range(orbNum):
(h, s) = orbMos[imos][1]
orbCa = []
for iso in range(orbSNum):
orbEle = molOrbmo.get(h, iso, s)
orbCa.append(orbEle)
orbCaString.append(' '.join(str(x) for x in orbCa))
orbEString = ' '.join(str(x) for x in sorted(orbE))
# now for beta spin
if not wfnRestricted:
count = 0
for ih in range(orbNirrep):
for iorb in range(orbNmopi.__getitem__(ih)):
hlistCb.append(ih)
orblist.append(iorb)
if molOrbEb:
orbEb.append(molOrbEb.get(count))
eleNum = 1 if iorb < (orbDoccpi.__getitem__(ih) + orbSoccpi.__getitem__(ih)) else 0
if iorb < orbDoccpi.__getitem__(ih):
eleNum += eleExtra
orbOccCb.append(eleNum)
count += 1
orbMosCb = sorted(zip(orbEb, zip(hlist, orblist)))
orbOccCbString = ' '.join(str(x) for x in sorted(orbOccCb, reverse=True))
orbCbString = []
for imos in range(orbNum):
(h, s) = orbMosCb[imos][1]
orbCb = []
for iso in range(orbSNum):
orbEle = molOrbmoCb.get(h, iso, s)
orbCb.append(orbEle)
orbCbString.append(' '.join(str(x) for x in orbCb))
orbEbString = ' '.join(str(x) for x in sorted(orbEb))
# orbColString = ' '.join(str(x) for x in orbCol)
if wfnRestricted:
wfn1 = api.waveFunctionType(
orbitalCount=orbNum,
orbitalOccupancies=orbOccString)
orbe1 = api.stringArrayType(unit='gc:hartree')
orbe1.set_valueOf_(orbEString)
orbs1 = api.orbitalsType()
for iorb in range(orbNum):
orb1 = api.stringArrayType(id=iorb+1)
orb1.set_valueOf_(orbCaString[iorb])
orbs1.add_orbital(orb1)
wfn1.set_orbitals(orbs1)
wfn1.set_orbitalEnergies(orbe1)
else:
wfn1 = api.waveFunctionType(orbitalCount=orbNum)
# alpha electron: 1.5
orbe1 = api.stringArrayType(unit='gc:hartree')
orbe1.set_valueOf_(orbEString)
wfn1.set_alphaOrbitalEnergies(orbe1)
wfn1.set_alphaOrbitalOccupancies(orbOccString)
aorbs1 = api.orbitalsType()
for iorb in range(orbNum):
orb1 = api.stringArrayType(id=iorb+1)
orb1.set_valueOf_(orbCaString[iorb])
aorbs1.add_orbital(orb1)
wfn1.set_alphaOrbitals(aorbs1)
# beta electron: 1.5
orbeb1 = api.stringArrayType(unit='gc:hartree')
orbeb1.set_valueOf_(orbEbString)
wfn1.set_betaOrbitalEnergies(orbeb1)
wfn1.set_betaOrbitalOccupancies(orbOccCbString)
borbs1 = api.orbitalsType()
for iorb in range(orbNum):
orb1 = api.stringArrayType(id=iorb+1)
orb1.set_valueOf_(orbCbString[iorb])
borbs1.add_orbital(orb1)
wfn1.set_betaOrbitals(borbs1)
# frequency information
if dertype == 2:
hasFreq = True
molFreq = psi4.get_frequencies()
molFreqNum = molFreq.dim(0)
frq = []
irInt = []
for ifrq in range(molFreqNum):
frq.append(molFreq.get(ifrq))
irInt.append(0.0)
frqString = ' '.join(str(x) for x in frq)
intString = ' '.join(str(x) for x in irInt)
normMod = psi4.get_normalmodes()
normMdString = []
count = 0
for ifrq in range(molFreqNum):
normM = []
for iatm in range(atomNum):
for ixyz in range(3):
normM.append(normMod.get(count))
count += 1
normMdString.append(' '.join(str(x) for x in normM))
vib1 = api.vibAnalysisType(vibrationCount=molFreqNum)
freq1 = api.stringArrayType(unit="gc:cm-1")
freq1.set_valueOf_(frqString)
vib1.set_frequencies(freq1)
irint1 = api.stringArrayType()
irint1.set_valueOf_(intString)
vib1.set_irIntensities(irint1)
norms1 = api.normalModesType()
for ifrq in range(molFreqNum):
norm1 = api.normalModeType(id=ifrq+1)
norm1.set_valueOf_(normMdString[ifrq])
norms1.add_normalMode(norm1)
vib1.set_normalModes(norms1)
# dipole moment information
molDipoleX = psi4.get_variable('CURRENT DIPOLE X')
molDipoleY = psi4.get_variable('CURRENT DIPOLE Y')
molDipoleZ = psi4.get_variable('CURRENT DIPOLE Z')
molDipoleTot = math.sqrt(
molDipoleX * molDipoleX +
molDipoleY * molDipoleY +
molDipoleZ * molDipoleZ)
prop1 = api.propertiesType()
sprop1 = api.propertyType(
name='dipoleMomentX',
unit='gc:debye')
sprop1.set_valueOf_(molDipoleX)
sprop2 = api.propertyType(
name='dipoleMomentY',
unit='gc:debye')
sprop2.set_valueOf_(molDipoleY)
sprop3 = api.propertyType(
name='dipoleMomentZ',
unit='gc:debye')
sprop3.set_valueOf_(molDipoleZ)
sprop4 = api.propertyType(
name='dipoleMomentAverage',
unit='gc:debye')
sprop4.set_valueOf_(molDipoleTot)
prop1.add_systemProperty(sprop1)
prop1.add_systemProperty(sprop2)
prop1.add_systemProperty(sprop3)
prop1.add_systemProperty(sprop4)
# get the basename for the CSX file
psio = psi4.IO.shared_object()
namespace = psio.get_default_namespace()
#csxfilename = '.'.join([namespace, str(os.getpid()), 'csx'])
csxfilename = os.path.splitext(psi4.outfile_name())[0] + '.csx'
csxfile = open(csxfilename, 'w')
csxVer = psi4.get_global_option('CSX_VERSION')
# Both CSX versions 0 and 1 depended on the procedures table, which in
# turn required the writeCSX function to be in the driver.py file
# itself. Starting with 1.5 (1, to run), this dependence is broken and
# CSX has been shifted into a plugin.
# Start to generate CSX elements
# CSX version 1.5
if csxVer == 2.0:
# import csx1_api as api
cs1 = api.csType(version='2.0') #5')
# molPublication section: 1.5
mp1 = api.mpubType(
title=psi4.get_global_option('PUBLICATIONTITLE'),
abstract=psi4.get_global_option('PUBLICATIONABSTRACT'),
publisher=psi4.get_global_option('PUBLICATIONPUBLISHER'),
status=['PRELIMINARY', 'DRAFT', 'FINAL'].index(psi4.get_global_option('PUBLICATIONSTATUS')),
category=psi4.get_global_option('PUBLICATIONCATEGORY'),
visibility=['PRIVATE', 'PROTECTED', 'PUBLIC'].index(psi4.get_global_option('PUBLICATIONVISIBILITY')),
tags=psi4.get_global_option('PUBLICATIONTAGS'),
key=psi4.get_global_option('PUBLICATIONKEY'))
email = psi4.get_global_option('EMAIL').replace('__', '@')
mp1.add_author(api.authorType(
creator=psi4.get_global_option('CORRESPONDINGAUTHOR'),
type_='gc:CorrespondingAuthor',
organization=psi4.get_global_option('ORGANIZATION'),
email=None if email == '' else email))
#mp1 = api.mpType(
# title='', abstract='', publisher='', status=0, category=2, visibility=0, tags='', key='')
mp1.set_sourcePackage(api.sourcePackageType(name='Psi4', version=psi4.version()))
#mp1.add_author(api.authorType(creator='', type_='cs:corresponding', organization='', email=''))
cs1.set_molecularPublication(mp1)
# molSystem section: 1.5
ms1 = api.msysType(
systemCharge=molCharge,
systemMultiplicity=molMulti, id='s1')
temp1 = api.dataWithUnitsType(unit='gc:kelvin')
temp1.set_valueOf_(0.0) # LAB dispute
ms1.set_systemTemperature(temp1)
mol1 = api.moleculeType(id='m1', atomCount=molecule.natom())
#OBmol1 = api.moleculeType(id='m1', atomCount=atomNum)
#OBobmol1 = openbabel.OBMol()
#OBfor iatm in range(atomNum):
#OB atomField = atomLine[iatm + 1].split()
#OB atmSymbol = atomField[0]
#OB xCoord = float(atomField[1])
#OB yCoord = float(atomField[2])
#OB zCoord = float(atomField[3])
#OB obatm = obmol1.NewAtom()
#OB obatm.SetAtomicNum(qcdb.periodictable.el2z[atmSymbol.upper()])
#OB obatm.SetVector(xCoord, yCoord, zCoord)
#OBobmol1.ConnectTheDots()
#OBobmol1.PerceiveBondOrders()
#OBobmol1.SetTotalSpinMultiplicity(molMulti)
#OBobmol1.SetTotalCharge(molCharge)
#OBconv1 = openbabel.OBConversion()
#OBconv1.SetInAndOutFormats('mol', 'inchi')
#OBconv1.SetOptions('K', conv1.OUTOPTIONS)
#OBinchikey = conv1.WriteString(obmol1)
#OBmol1.set_inchiKey(inchikey.rstrip())
#OBiatm = 0
for at in range(molecule.natom()):
#xCoord1 = api.dataWithUnitsType(unit='cs:angstrom')
#yCoord1 = api.dataWithUnitsType(unit='cs:angstrom')
#zCoord1 = api.dataWithUnitsType(unit='cs:angstrom')
#xCoord1.set_valueOf_(molecule.x(at) * p4const.psi_bohr2angstroms)
#yCoord1.set_valueOf_(molecule.y(at) * p4const.psi_bohr2angstroms)
#zCoord1.set_valueOf_(molecule.z(at) * p4const.psi_bohr2angstroms)
xCoord1 = api.dataWithUnitsType(unit='gc:bohr')
yCoord1 = api.dataWithUnitsType(unit='gc:bohr')
zCoord1 = api.dataWithUnitsType(unit='gc:bohr')
xCoord1.set_valueOf_(molecule.x(at))
yCoord1.set_valueOf_(molecule.y(at))
zCoord1.set_valueOf_(molecule.z(at))
# LAB 8jun2015: not getting masses from OB anymore so now dependent on qc programs
# current proposition is changing API so masses only go into CSX if relevant (e.g., vib)
# same situation as temperature
atm = api.atomType(
id='a' + str(at + 1),
elementSymbol=molecule.symbol(at),
atomMass=molecule.mass(at), # psi4 uses mass of most common isotope; OB uses natural distribution mass
xCoord3D=xCoord1,
yCoord3D=yCoord1,
zCoord3D=zCoord1,
basisSet='bse:' + molBasis,
calculatedAtomCharge=0,
formalAtomCharge=0)
#OBiatm += 1
#OBcoord1 = api.coordinationType()
#OBibond = 0
#OBfor nb_atom in openbabel.OBAtomAtomIter(obatom):
#OB bond = obatom.GetBond(nb_atom)
#OB bond1 = api.bondType(
#OB id1='a' + str(obatom.GetId() + 1),
#OB id2='a' + str(nb_atom.GetId() + 1))
#OB if bond.GetBondOrder() == 1:
#OB bond1.set_valueOf_('single')
#OB elif bond.GetBondOrder() == 2:
#OB bond1.set_valueOf_('double')
#OB elif bond.GetBondOrder() == 3:
#OB bond1.set_valueOf_('triple')
#OB elif bond.GetBondOrder() == 5:
#OB bond1.set_valueOf_('aromatic')
#OB else:
#OB print('wrong bond order')
#OB coord1.add_bond(bond1)
#OB ibond += 1
#OBcoord1.set_bondCount(ibond)
#OBatm.set_coordination(coord1)
mol1.add_atom(atm)
ms1.add_molecule(mol1)
cs1.set_molecularSystem(ms1)
# molCalculation section: 1.5
mc1 = api.mcalType(id='c1')
qm1 = api.qmCalcType()
srs1 = api.srsMethodType()
psivars = psi4.get_variables()
def form_ene(mandatoryPsivars, optionalPsivars={}, excessPsivars={}):
"""
"""
ene = api.energiesType(unit='gc:hartree')
for pv, csx in mandatoryPsivars.iteritems():
term = api.energyType(type_=csx)
term.set_valueOf_(psivars.pop(pv))
ene.add_energy(term)
for pv, csx in optionalPsivars.iteritems():
if pv in psivars:
term = api.energyType(type_=csx)
term.set_valueOf_(psivars.pop(pv))
ene.add_energy(term)
for pv in excessPsivars:
if pv in psivars:
psivars.pop(pv)
return ene
# Reference stage- every calc has one
if 'CCSD TOTAL ENERGY' in psivars or 'CCSD(T) TOTAL ENERGY' in psivars \
or 'CISD TOTAL ENERGY' in psivars or 'FCI TOTAL ENERGY' in psivars \
or 'QCISD TOTAL ENERGY' in psivars or 'QCISD(T) TOTAL ENERGY' in psivars:
mdm1 = api.srsmdMethodType()
# CCSD(T): 1.5
if 'CCSD(T) TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'CCSD(T) CORRELATION ENERGY': 'gc:correlation',
'CCSD(T) TOTAL ENERGY': 'gc:electronic'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed CCSD(T) computation""")
block = api.resultType( # TODO should be pointing to HF for correlation, maybe to MP2 for guess
methodology='gc:normal', # TODO handle dfcc
spinType='gc:' + molSpin, # TODO could have a closed-shell corl mtd atop open-shell scf?
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars))
if hasFreq:
block.set_vibrationalAnalysis(vib1)
mdm1.set_ccsd_t(block)
# CCSD: 1.5
elif 'CCSD TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'CCSD CORRELATION ENERGY': 'gc:correlation',
'CCSD TOTAL ENERGY': 'gc:electronic'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed CCSD computation""")
block = api.resultType( # TODO should be pointing to HF for correlation, maybe to MP2 for guess
methodology='gc:normal', # TODO handle dfcc
spinType='gc:' + molSpin, # TODO could have a closed-shell corl mtd atop open-shell scf?
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars))
if hasFreq:
block.set_vibrationalAnalysis(vib1)
mdm1.set_ccsd(block)
# CISD: 1.5
elif 'CISD TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'CISD CORRELATION ENERGY': 'gc:correlation',
'CISD TOTAL ENERGY': 'gc:electronic'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed CISD computation""")
block = api.resultType( # TODO should be pointing to HF for correlation, maybe to MP2 for guess
methodology='gc:normal', # TODO handle dfcc
spinType='gc:' + molSpin, # TODO could have a closed-shell corl mtd atop open-shell scf?
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars))
if hasFreq:
block.set_vibrationalAnalysis(vib1)
mdm1.set_cisd(block)
# FCI: 1.5
elif 'FCI TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'FCI CORRELATION ENERGY': 'gc:correlation',
'FCI TOTAL ENERGY': 'gc:electronic'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed FCI computation""")
block = api.resultType( # TODO should be pointing to HF for correlation, maybe to MP2 for guess
methodology='gc:normal', # TODO handle dfcc
spinType='gc:' + molSpin, # TODO could have a closed-shell corl mtd atop open-shell scf?
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars))
mdm1.set_fci(block)
# QCISD(T): 1.5
elif 'QCISD(T) TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'QCISD(T) CORRELATION ENERGY': 'gc:correlation',
'QCISD(T) TOTAL ENERGY': 'gc:electronic'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed QCISD(T) computation""")
block = api.resultType( # TODO should be pointing to HF for correlation, maybe to MP2 for guess
methodology='gc:normal', # TODO handle dfcc
spinType='gc:' + molSpin, # TODO could have a closed-shell corl mtd atop open-shell scf?
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars))
if hasFreq:
block.set_vibrationalAnalysis(vib1)
mdm1.set_qcisd_t(block)
# QCISD: 1.5
elif 'QCISD TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'QCISD CORRELATION ENERGY': 'gc:correlation',
'QCISD TOTAL ENERGY': 'gc:electronic'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed QCISD computation""")
block = api.resultType( # TODO should be pointing to HF for correlation, maybe to MP2 for guess
methodology='gc:normal', # TODO handle dfcc
spinType='gc:' + molSpin, # TODO could have a closed-shell corl mtd atop open-shell scf?
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars))
if hasFreq:
block.set_vibrationalAnalysis(vib1)
mdm1.set_qcisd(block)
srs1.set_multipleDeterminant(mdm1)
elif 'DFT TOTAL ENERGY' in psivars or 'HF TOTAL ENERGY' in psivars \
or 'MP2 TOTAL ENERGY' in psivars or 'MP3 TOTAL ENERGY' in psivars \
or 'MP4 TOTAL ENERGY' in psivars:
sdm1 = api.srssdMethodType()
# DFT 1.5
if 'DFT TOTAL ENERGY' in psivars: # TODO robust enough to avoid MP2C, etc.?
mandatoryPsivars = {
'NUCLEAR REPULSION ENERGY': 'gc:nuclearRepulsion',
'DFT FUNCTIONAL TOTAL ENERGY': 'gc:dftFunctional',
'DFT TOTAL ENERGY': 'gc:electronic'}
optionalPsivars = {
'DOUBLE-HYBRID CORRECTION ENERGY': 'gc:doubleHybrid correction',
'DISPERSION CORRECTION ENERGY': 'gc:dispersion correction'}
excessPsivars = [
'MP2 TOTAL ENERGY',
'MP2 CORRELATION ENERGY',
'MP2 SAME-SPIN CORRELATION ENERGY']
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed DFT computation""")
block = api.resultType(
methodology='gc:normal', # TODO handle dfhf, dfmp
spinType='gc:' + molSpin,
basisSet='bse:' + molBasis,
dftFunctional=name) # TODO this'll need to be exported
block.set_energies(form_ene(mandatoryPsivars, optionalPsivars, excessPsivars))
if wfn:
block.set_waveFunction(wfn1)
if hasFreq:
block.set_vibrationalAnalysis(vib1)
block.set_properties(prop1)
sdm1.set_dft(block)
# post-reference block
# MP4: 1.5
elif 'MP4 TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'MP4 CORRELATION ENERGY': 'gc:correlation',
'MP4 TOTAL ENERGY': 'gc:electronic'}
optionalPsivars = {
'MP4 SAME-SPIN CORRELATION ENERGY': 'gc:sameSpin correlation'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed MP4 computation""")
block = api.resultType( # TODO should be pointing to HF for correlation
methodology='gc:normal', # TODO handle dfmp
spinType='gc:' + molSpin, # TODO could have a closed-shell corl mtd atop open-shell scf?
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars, optionalPsivars))
if wfn:
block.set_waveFunction(wfn1)
if hasFreq:
block.set_vibrationalAnalysis(vib1)
block.set_properties(prop1)
sdm1.set_mp4(block)
# MP3: 1.5
elif 'MP3 TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'MP3 CORRELATION ENERGY': 'gc:correlation',
'MP3 TOTAL ENERGY': 'gc:electronic'}
optionalPsivars = {
'MP3 SAME-SPIN CORRELATION ENERGY': 'gc:sameSpin correlation'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed MP3 computation""")
block = api.resultType( # TODO should be pointing to HF for correlation
methodology='gc:normal', # TODO handle dfmp
spinType='gc:' + molSpin, # TODO could have a closed-shell corl mtd atop open-shell scf?
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars, optionalPsivars))
if wfn:
block.set_waveFunction(wfn1)
if hasFreq:
block.set_vibrationalAnalysis(vib1)
block.set_properties(prop1)
sdm1.set_mp3(block)
# MP2: 1.5
elif 'MP2 TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'MP2 CORRELATION ENERGY': 'gc:correlation',
'MP2 TOTAL ENERGY': 'gc:electronic'}
optionalPsivars = {
'MP2 SAME-SPIN CORRELATION ENERGY': 'gc:sameSpin correlation'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed MP2 computation""")
block = api.resultType( # TODO should be pointing to HF for correlation
methodology='gc:normal', # TODO handle dfmp
spinType='gc:' + molSpin, # TODO could have a closed-shell corl mtd atop open-shell scf?
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars, optionalPsivars))
if wfn:
block.set_waveFunction(wfn1)
if hasFreq:
block.set_vibrationalAnalysis(vib1)
block.set_properties(prop1)
sdm1.set_mp2(block)
# SCF: 1.5
elif 'HF TOTAL ENERGY' in psivars:
mandatoryPsivars = {
'NUCLEAR REPULSION ENERGY': 'gc:nuclearRepulsion',
'HF TOTAL ENERGY': 'gc:electronic'}
if not all([pv in psivars for pv in mandatoryPsivars.keys()]):
raise CSXError("""Malformed HF computation""")
block = api.resultType(
methodology='gc:normal', # TODO handle dfhf, dfmp
spinType='gc:' + molSpin,
basisSet='bse:' + molBasis)
block.set_energies(form_ene(mandatoryPsivars))
if wfn:
block.set_waveFunction(wfn1)
if hasFreq:
block.set_vibrationalAnalysis(vib1)
block.set_properties(prop1)
sdm1.set_abinitioScf(block)
else:
psi4.print_out("""\nCSX version {0} does not support """
"""method {1} for {2}\n""".format(
csxVer, lowername, 'energies'))
srs1.set_singleDeterminant(sdm1)
#print('CSX not harvesting: ', ', '.join(psivars))
qm1.set_singleReferenceState(srs1)
mc1.set_quantumMechanics(qm1)
cs1.set_molecularCalculation(mc1)
else:
print('The future CSX file is here')
csxfile.write('<?xml version="1.0" encoding="UTF-8"?>\n')
cs1.export(csxfile, 0)
csxfile.close()
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)
def option(keyword):
"""
Returns the requested option from the psi4 input file.
"""
return get_global_option(keyword.upper())
def _set_convergence_criterion(ptype, method_name, scf_Ec, pscf_Ec, scf_Dc, pscf_Dc, gen_Ec, verbose=1):
r"""
This function will set local SCF and global energy convergence criterion
to the defaults listed at:
http://www.psicode.org/psi4manual/master/scf.html#convergence-and-
algorithm-defaults. SCF will be converged more tightly if a post-SCF
method is select (pscf_Ec, and pscf_Dc) else the looser (scf_Ec, and
scf_Dc convergence criterion will be used).
ptype - Procedure type (energy, gradient, etc). Nearly always test on
procedures['energy'] since that's guaranteed to exist for a method.
method_name - Name of the method
scf_Ec - E convergence criterion for scf target method
pscf_Ec - E convergence criterion for scf of post-scf target method
scf_Dc - D convergence criterion for scf target method
pscf_Dc - D convergence criterion for scf of post-scf target method
gen_Ec - E convergence criterion for post-scf target method
"""
optstash = p4util.OptionsState(
['SCF', 'E_CONVERGENCE'],
['SCF', 'D_CONVERGENCE'],
['E_CONVERGENCE'])
# Kind of want to move this out of here
_method_exists(ptype, method_name)
if verbose >= 2:
print(' Setting convergence', end=' ')
# Set method-dependent scf convergence criteria, check against energy routines
if not psi4.has_option_changed('SCF', 'E_CONVERGENCE'):
if procedures['energy'][method_name] in [proc.run_scf, proc.run_dft]:
psi4.set_local_option('SCF', 'E_CONVERGENCE', scf_Ec)
if verbose >= 2:
print(scf_Ec, end=' ')
else:
psi4.set_local_option('SCF', 'E_CONVERGENCE', pscf_Ec)
if verbose >= 2:
print(pscf_Ec, end=' ')
else:
if verbose >= 2:
print('CUSTOM', psi4.get_option('SCF', 'E_CONVERGENCE'), end=' ')
if not psi4.has_option_changed('SCF', 'D_CONVERGENCE'):
if procedures['energy'][method_name] in [proc.run_scf, proc.run_dft]:
psi4.set_local_option('SCF', 'D_CONVERGENCE', scf_Dc)
if verbose >= 2:
print(scf_Dc, end=' ')
else:
psi4.set_local_option('SCF', 'D_CONVERGENCE', pscf_Dc)
if verbose >= 2:
print(pscf_Dc, end=' ')
else:
if verbose >= 2:
print('CUSTOM', psi4.get_option('SCF', 'D_CONVERGENCE'), end=' ')
# Set post-scf convergence criteria (global will cover all correlated modules)
if not psi4.has_global_option_changed('E_CONVERGENCE'):
if procedures['energy'][method_name] not in [proc.run_scf, proc.run_dft]:
psi4.set_global_option('E_CONVERGENCE', gen_Ec)
if verbose >= 2:
print(gen_Ec, end=' ')
else:
if procedures['energy'][method_name] not in [proc.run_scf, proc.run_dft]:
if verbose >= 2:
print('CUSTOM', psi4.get_global_option('E_CONVERGENCE'), end=' ')
if verbose >= 2:
print('')
return optstash
