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 __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 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 _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
