#
# @BEGIN LICENSE
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2021 The Psi4 Developers.
#
# The copyrights for code used from other parties are included in
# the corresponding files.
#
# This file is part of Psi4.
#
# Psi4 is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
#
# Psi4 is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# @END LICENSE
#
"""Module with non-generic exceptions classes."""
from psi4 import core, extras
[docs]class PsiException(Exception):
"""Error class for Psi."""
extras._success_flag_ = False
pass
[docs]class ValidationError(PsiException):
"""Error called for problems with the input file. Prints
error message *msg* to standard output stream and output file.
"""
def __init__(self, msg):
PsiException.__init__(self, msg)
# print("%s" % repr(msg))
self.message = '\nPsiException: %s\n\n' % repr(msg)
[docs]class ParsingError(PsiException):
"""Error called for problems parsing a text file. Prints error message
*msg* to standard output stream and output file.
"""
def __init__(self, msg):
PsiException.__init__(self, msg)
self.message = '\nPsiException: %s\n\n' % msg
[docs]class PsiImportError(PsiException):
"""Error called for problems import python dependencies. Prints error message
*msg* to standard output stream and output file.
"""
def __init__(self, msg):
PsiException.__init__(self, msg)
self.message = '\nPsiException: %s\n\n' % msg
[docs]class TestComparisonError(PsiException):
"""Error called when a test case fails due to a failed
compare_values() call. Prints error message *msg* to standard
output stream and output file.
"""
def __init__(self, msg):
PsiException.__init__(self, msg)
self.message = '\nPsiException: %s\n\n' % msg
[docs]class UpgradeHelper(PsiException):
"""Error called on previously valid syntax that now isn't and a
simple syntax transition is possible.
It is much preferred to leave the old syntax valid for a release
cycle and have the old syntax raise a deprecation FutureWarning. For
cases where the syntax just has to jump, this can be used to trap
the old syntax at first error and suggest the new.
"""
def __init__(self, old, new, version, elaboration):
msg = "Using `{}` instead of `{}` is obsolete as of {}.{}".format(old, new, version, elaboration)
PsiException.__init__(self, msg)
core.print_out('\nPsiException: %s\n\n' % (msg))
[docs]class ConvergenceError(PsiException):
"""Error called for problems with converging an iterative method.
Parameters
----------
eqn_description : str
Type of QC routine that has failed (e.g., SCF)
iteration : int
What iteration we failed on
"""
def __init__(self, eqn_description, iteration, additional_info=None):
msg = f"Could not converge {eqn_description:s} in {iteration:d} iterations."
if additional_info is not None:
msg += f"\n\n{additional_info}"
PsiException.__init__(self, msg)
self.iteration = iteration
self.message = msg
core.print_out(f'\nPsiException: {msg:s}\n\n')
[docs]class OptimizationConvergenceError(ConvergenceError):
"""Error called for problems with geometry optimizer."""
def __init__(self, eqn_description, iteration, wfn):
ConvergenceError.__init__(self, eqn_description, iteration)
self.wfn = wfn
[docs]class SCFConvergenceError(ConvergenceError):
"""Error called for problems with SCF iterations.
Parameters
----------
wfn : psi4.core.Wavefunction
Wavefunction at time of exception
e_conv : float
Change in energy for last iteration
d_conv : float
RMS change in density for last iteration
"""
def __init__(self, eqn_description, iteration, wfn, e_conv, d_conv):
ConvergenceError.__init__(self, eqn_description, iteration)
self.e_conv = e_conv
self.d_conv = d_conv
self.wfn = wfn
[docs]class TDSCFConvergenceError(ConvergenceError):
"""Error called for problems with TDSCF iterations.
Parameters
----------
wfn : psi4.core.Wavefunction
Wavefunction at time of exception
what : str
What we were trying to solve for (singlets/triplets, irrep) when we failed to converge
stats : Dict
Dictionary of convergence statistics of last iteration.
Keys are:
count : int, iteration number
res_norm : np.ndarray (nroots, ), the norm of residual vector for each roots
val : np.ndarray (nroots, ), the eigenvalue corresponding to each root
delta_val : np.ndarray (nroots, ), the change in eigenvalue from the last iteration to this ones
collapse : bool, if a subspace collapse was performed
product_count : int, the running total of product evaluations that was performed
done : bool, if all roots were converged
"""
def __init__(self, iteration, wfn, what, stats):
# prepare message, including excitation energies and residual norm
conv_info = "==> Convergence statistics from last iteration <==\n\n"
conv_info += "Excitation Energy".center(21) + f" {'D[value]':^15}" + "|R|".center(11) + "\n"
conv_info += f"{'-':->20} {'-':->15} {'-':->15}\n"
for e, diff, r_norm in zip(stats["val"], stats["delta_val"], stats["res_norm"]):
conv_info += f" {e:.6f} {diff:-11.5e} {r_norm:12.5e}\n"
ConvergenceError.__init__(self,
eqn_description=f"""TDSCF solver ({what})""",
iteration=iteration,
additional_info=conv_info)
self.wfn = wfn
self.what = what
self.stats = stats
[docs]class CSXError(PsiException):
"""Error called when CSX generation fails.
"""
def __init__(self, msg):
PsiException.__init__(self, msg)
self.message = '\nCSXException: %s\n\n' % msg
[docs]class MissingMethodError(ValidationError):
"""Error called when method not available.
"""
def __init__(self, msg):
ValidationError.__init__(self, msg)
self.message = '\nMissingMethodError: %s\n\n' % msg
[docs]class ManagedMethodError(PsiException):
def __init__(self, circs):
if circs[5] == '':
modulemsg = "not available"
else:
modulemsg = f"not directable to QC_MODULE '{circs[5]}'"
if len(circs) == 7:
msg = f"""{circs[0]}: Method '{circs[1]}' with {circs[2]} '{circs[3]}', FREEZE_CORE '{not circs[6]}', and REFERENCE '{circs[4]}' {modulemsg}"""
else:
msg = f"""{circs[0]}: Method '{circs[1]}' with {circs[2]} '{circs[3]}' and REFERENCE '{circs[4]}' {modulemsg}"""
PsiException.__init__(self, msg)
self.message = '\nPsiException: %s\n\n' % msg
[docs]class Dftd3Error(PsiException):
"""
"""
def __init__(self, msg):
PsiException.__init__(self, msg)
self.message = '\nDftd3Error: %s\n\n' % msg
[docs]class PastureRequiredError(PsiException):
"""Error called when the specified value of *option* requires some
module(s) from Psi4Pasture, but could not be imported.
"""
msg_tmpl = """Psi4Pasture module(s) [{modlist}] are required to change the default value of {opt}
"""
install_instructions = """
Note: Psi4Pasture is currently in an experimental state with no reliable install
procedure yet, but this is what it would look like.
To Build Psi4Pasture and install the required modules within your current
Psi4 installation
>>> # clone the pasture repo
>>> git clone https://github.com/psi4/psi4pasture.git
>>> cmake -S. -Bobjdir -Dpsi4_DIR=$PSI4_INSTALL_PREFIX/share/cmake/psi4 {module_args}
>>> # $PSI4_INSTALL_PREFIX is the $CMAKE_INSTALL_PREFIX for the psi4
>>> # install you want to install pasture to
>>> # build + install install location is detected automatically
>>> cd objdir
>>> make && make install
See https://github.com/psi4/psi4pasture for more details
Or to install using psi4's own build system add
{module_args}
to cmake command line when building psi4.
"""
pasture_required_modules = {"RUN_CCTRANSORT": ["ccsort", "transqt2"]}
def __init__(self, option):
mods_str = ", ".join([m for m in PastureRequiredError.pasture_required_modules[option]])
msg = PastureRequiredError.msg_tmpl.format(opt=option, modlist=mods_str)
PsiException.__init__(self, msg)
module_cmake_args = " ".join(
["-DENABLE_{}=ON".format(module) for module in PastureRequiredError.pasture_required_modules[option]])
msg += PastureRequiredError.install_instructions.format(module_args=module_cmake_args)
self.message = '\nPsiException: {}\n\n'.format(msg)
core.print_out(self.message)
