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 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 get_nbf(mints):
# get # of basis functions from psi4 mints library
nbf = mints.basisset().nbf()
if( nbf**4 *8.0 > psi4.get_memory() ):
raise Exception("Integrals exceed memory limit.")
return nbf
def get_memory():
"""Function to return the total memory allocation."""
return psi4.get_memory()
def get_nbf(mints):
# get # of basis functions from psi4 mints library
nbf = mints.basisset().nbf()
if( nbf**4 *8.0 > psi4.get_memory() ):
raise Exception("Integrals exceed memory limit.")
return nbf
def get_memory():
"""Function to return the total memory allocation."""
return psi4.get_memory()