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# Psi4: an open-source quantum chemistry software package
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"""Module with functions that call the four main :py:mod:`driver`
functions: :py:mod:`driver.energy`, :py:mod:`driver.optimize`,
:py:mod:`driver.response`, and :py:mod:`driver.frequency`.
"""
import os
import re
import math
import pickle
import collections
from psi4.driver import constants
from psi4.driver.driver import *
# never import aliases into this file
#########################
## Start of Database ##
#########################
DB_RGT = {}
DB_RXN = {}
[docs]def database(name, db_name, **kwargs):
r"""Function to access the molecule objects and reference energies of
popular chemical databases.
:aliases: db()
:returns: (*float*) Mean absolute deviation of the database in kcal/mol
:PSI variables:
.. hlist::
:columns: 1
* :psivar:`db_name DATABASE MEAN SIGNED DEVIATION <db_nameDATABASEMEANSIGNEDDEVIATION>`
* :psivar:`db_name DATABASE MEAN ABSOLUTE DEVIATION <db_nameDATABASEMEANABSOLUTEDEVIATION>`
* :psivar:`db_name DATABASE ROOT-MEAN-SQUARE DEVIATION <db_nameDATABASEROOT-MEAN-SQUARESIGNEDDEVIATION>`
* Python dictionaries of results accessible as ``DB_RGT`` and ``DB_RXN``.
.. note:: It is very easy to make a database from a collection of xyz files
using the script :source:`share/scripts/ixyz2database.py`.
See :ref:`sec:createDatabase` for details.
.. caution:: Some features are not yet implemented. Buy a developer some coffee.
- In sow/reap mode, use only global options (e.g., the local option set by ``set scf scf_type df`` will not be respected).
.. note:: To access a database that is not embedded in a |PSIfour|
distribution, add the path to the directory containing the database
to the environment variable :envvar:`PYTHONPATH`.
:type name: string
:param name: ``'scf'`` || ``'sapt0'`` || ``'ccsd(t)'`` || etc.
First argument, usually unlabeled. Indicates the computational method
to be applied to the database. May be any valid argument to
:py:func:`~driver.energy`.
:type db_name: string
:param db_name: ``'BASIC'`` || ``'S22'`` || ``'HTBH'`` || etc.
Second argument, usually unlabeled. Indicates the requested database
name, matching (case insensitive) the name of a python file in
``psi4/share/databases`` or :envvar:`PYTHONPATH`. Consult that
directory for available databases and literature citations.
:type func: :ref:`function <op_py_function>`
:param func: |dl| ``energy`` |dr| || ``optimize`` || ``cbs``
Indicates the type of calculation to be performed on each database
member. The default performs a single-point ``energy('name')``, while
``optimize`` perfoms a geometry optimization on each reagent, and
``cbs`` performs a compound single-point energy. If a nested series
of python functions is intended (see :ref:`sec:intercalls`), use
keyword ``db_func`` instead of ``func``.
:type mode: string
:param mode: |dl| ``'continuous'`` |dr| || ``'sow'`` || ``'reap'``
Indicates whether the calculations required to complete the
database are to be run in one file (``'continuous'``) or are to be
farmed out in an embarrassingly parallel fashion
(``'sow'``/``'reap'``). For the latter, run an initial job with
``'sow'`` and follow instructions in its output file.
:type cp: :ref:`boolean <op_py_boolean>`
:param cp: ``'on'`` || |dl| ``'off'`` |dr|
Indicates whether counterpoise correction is employed in computing
interaction energies. Use this option and NOT the :py:func:`~wrappers.cp`
function for BSSE correction in database(). Option available
(See :ref:`sec:availableDatabases`) only for databases of bimolecular complexes.
:type rlxd: :ref:`boolean <op_py_boolean>`
:param rlxd: ``'on'`` || |dl| ``'off'`` |dr|
Indicates whether correction for deformation energy is
employed in computing interaction energies. Option available
(See :ref:`sec:availableDatabases`) only for databases of bimolecular complexes
with non-frozen monomers, e.g., HBC6.
:type symm: :ref:`boolean <op_py_boolean>`
:param symm: |dl| ``'on'`` |dr| || ``'off'``
Indicates whether the native symmetry of the database reagents is
employed (``'on'``) or whether it is forced to :math:`C_1` symmetry
(``'off'``). Some computational methods (e.g., SAPT) require no
symmetry, and this will be set by database().
:type zpe: :ref:`boolean <op_py_boolean>`
:param zpe: ``'on'`` || |dl| ``'off'`` |dr|
Indicates whether zero-point-energy corrections are appended to
single-point energy values. Option valid only for certain
thermochemical databases. Disabled until Hessians ready.
:type benchmark: string
:param benchmark: |dl| ``'default'`` |dr| || ``'S22A'`` || etc.
Indicates whether a non-default set of reference energies, if
available (See :ref:`sec:availableDatabases`), are employed for the
calculation of error statistics.
:type tabulate: array of strings
:param tabulate: |dl| ``[]`` |dr| || ``['scf total energy', 'natom']`` || etc.
Indicates whether to form tables of variables other than the
primary requested energy. Available for any PSI variable.
:type subset: string or array of strings
:param subset:
Indicates a subset of the full database to run. This is a very
flexible option and can be used in three distinct ways, outlined
below. Note that two take a string and the last takes an array.
See `Available Databases`_ for available values.
* ``'small'`` || ``'large'`` || ``'equilibrium'``
Calls predefined subsets of the requested database, either
``'small'``, a few of the smallest database members,
``'large'``, the largest of the database members, or
``'equilibrium'``, the equilibrium geometries for a database
composed of dissociation curves.
* ``'BzBz_S'`` || ``'FaOOFaON'`` || ``'ArNe'`` || ``'HB'`` || etc.
For databases composed of dissociation curves, or otherwise
divided into subsets, individual curves and subsets can be
called by name. Consult the database python files for available
molecular systems (case insensitive).
* ``[1,2,5]`` || ``['1','2','5']`` || ``['BzMe-3.5', 'MeMe-5.0']`` || etc.
Specify a list of database members to run. Consult the
database python files for available molecular systems. This
is the only portion of database input that is case sensitive;
choices for this keyword must match the database python file.
:examples:
>>> # [1] Two-stage SCF calculation on short, equilibrium, and long helium dimer
>>> db('scf','RGC10',cast_up='sto-3g',subset=['HeHe-0.85','HeHe-1.0','HeHe-1.5'], tabulate=['scf total energy','natom'])
>>> # [2] Counterpoise-corrected interaction energies for three complexes in S22
>>> # Error statistics computed wrt an old benchmark, S22A
>>> database('mp2','S22',cp=1,subset=[16,17,8],benchmark='S22A')
>>> # [3] SAPT0 on the neon dimer dissociation curve
>>> db('sapt0',subset='NeNe',cp=0,symm=0,db_name='RGC10')
>>> # [4] Optimize system 1 in database S22, producing tables of scf and mp2 energy
>>> db('mp2','S22',db_func=optimize,subset=[1], tabulate=['mp2 total energy','current energy'])
>>> # [5] CCSD on the smallest systems of HTBH, a hydrogen-transfer database
>>> database('ccsd','HTBH',subset='small', tabulate=['ccsd total energy', 'mp2 total energy'])
"""
lowername = name #TODO
kwargs = p4util.kwargs_lower(kwargs)
# Wrap any positional arguments into kwargs (for intercalls among wrappers)
if not('name' in kwargs) and name:
kwargs['name'] = name #.lower()
if not('db_name' in kwargs) and db_name:
kwargs['db_name'] = db_name
# Establish function to call
func = kwargs.pop('db_func', kwargs.pop('func', energy))
kwargs['db_func'] = func
# Bounce to CP if bsse kwarg (someday)
if kwargs.get('bsse_type', None) is not None:
raise ValidationError("""Database: Cannot specify bsse_type for database. Use the cp keyword withing database instead.""")
allowoptexceeded = kwargs.get('allowoptexceeded', False)
optstash = p4util.OptionsState(
['WRITER_FILE_LABEL'],
['SCF', 'REFERENCE'])
# Wrapper wholly defines molecule. discard any passed-in
kwargs.pop('molecule', None)
# Paths to search for database files: here + PSIPATH + library + PYTHONPATH
db_paths = []
db_paths.append(os.getcwd())
db_paths.extend(os.environ.get('PSIPATH', '').split(os.path.pathsep))
db_paths.append(os.path.join(core.get_datadir(), 'databases'))
db_paths.append(os.path.dirname(__file__))
db_paths = list(map(os.path.abspath, db_paths))
sys.path[1:1] = db_paths
# TODO this should be modernized a la interface_cfour
# Define path and load module for requested database
database = p4util.import_ignorecase(db_name)
if database is None:
core.print_out('\nPython module for database %s failed to load\n\n' % (db_name))
core.print_out('\nSearch path that was tried:\n')
core.print_out(", ".join(map(str, sys.path)))
raise ValidationError("Python module loading problem for database " + str(db_name))
else:
dbse = database.dbse
HRXN = database.HRXN
ACTV = database.ACTV
RXNM = database.RXNM
BIND = database.BIND
TAGL = database.TAGL
GEOS = database.GEOS
try:
DATA = database.DATA
except AttributeError:
DATA = {}
user_writer_file_label = core.get_global_option('WRITER_FILE_LABEL')
user_reference = core.get_global_option('REFERENCE')
# Configuration based upon e_name & db_name options
# Force non-supramolecular if needed
if not hasattr(lowername, '__call__') and re.match(r'^.*sapt', lowername):
try:
database.ACTV_SA
except AttributeError:
raise ValidationError('Database %s not suitable for non-supramolecular calculation.' % (db_name))
else:
ACTV = database.ACTV_SA
# Force open-shell if needed
openshell_override = 0
if user_reference in ['RHF', 'RKS']:
try:
database.isOS
except AttributeError:
pass
else:
if yes.match(str(database.isOS)):
openshell_override = 1
core.print_out('\nSome reagents in database %s require an open-shell reference; will be reset to UHF/UKS as needed.\n' % (db_name))
# Configuration based upon database keyword options
# Option symmetry- whether symmetry treated normally or turned off (currently req'd for dfmp2 & dft)
db_symm = kwargs.get('symm', True)
symmetry_override = 0
if db_symm is False:
symmetry_override = 1
elif db_symm is True:
pass
else:
raise ValidationError("""Symmetry mode '%s' not valid.""" % (db_symm))
# Option mode of operation- whether db run in one job or files farmed out
db_mode = kwargs.pop('db_mode', kwargs.pop('mode', 'continuous')).lower()
kwargs['db_mode'] = db_mode
if db_mode == 'continuous':
pass
elif db_mode == 'sow':
pass
elif db_mode == 'reap':
db_linkage = kwargs.get('linkage', None)
if db_linkage is None:
raise ValidationError("""Database execution mode 'reap' requires a linkage option.""")
else:
raise ValidationError("""Database execution mode '%s' not valid.""" % (db_mode))
# Option counterpoise- whether for interaction energy databases run in bsse-corrected or not
db_cp = kwargs.get('cp', False)
if db_cp is True:
try:
database.ACTV_CP
except AttributeError:
raise ValidationError("""Counterpoise correction mode 'yes' invalid for database %s.""" % (db_name))
else:
ACTV = database.ACTV_CP
elif db_cp is False:
pass
else:
raise ValidationError("""Counterpoise correction mode '%s' not valid.""" % (db_cp))
# Option relaxed- whether for non-frozen-monomer interaction energy databases include deformation correction or not?
db_rlxd = kwargs.get('rlxd', False)
if db_rlxd is True:
if db_cp is True:
try:
database.ACTV_CPRLX
database.RXNM_CPRLX
except AttributeError:
raise ValidationError('Deformation and counterpoise correction mode \'yes\' invalid for database %s.' % (db_name))
else:
ACTV = database.ACTV_CPRLX
RXNM = database.RXNM_CPRLX
elif db_cp is False:
try:
database.ACTV_RLX
except AttributeError:
raise ValidationError('Deformation correction mode \'yes\' invalid for database %s.' % (db_name))
else:
ACTV = database.ACTV_RLX
elif db_rlxd is False:
#elif no.match(str(db_rlxd)):
pass
else:
raise ValidationError('Deformation correction mode \'%s\' not valid.' % (db_rlxd))
# Option zero-point-correction- whether for thermochem databases jobs are corrected by zpe
db_zpe = kwargs.get('zpe', False)
if db_zpe is True:
raise ValidationError('Zero-point-correction mode \'yes\' not yet implemented.')
elif db_zpe is False:
pass
else:
raise ValidationError('Zero-point-correction \'mode\' %s not valid.' % (db_zpe))
# Option benchmark- whether error statistics computed wrt alternate reference energies
db_benchmark = 'default'
if 'benchmark' in kwargs:
db_benchmark = kwargs['benchmark']
if db_benchmark.lower() == 'default':
pass
else:
BIND = p4util.getattr_ignorecase(database, 'BIND_' + db_benchmark)
if BIND is None:
raise ValidationError('Special benchmark \'%s\' not available for database %s.' % (db_benchmark, db_name))
# Option tabulate- whether tables of variables other than primary energy method are formed
# TODO db(func=cbs,tabulate=[non-current-energy]) # broken
db_tabulate = []
if 'tabulate' in kwargs:
db_tabulate = kwargs['tabulate']
# Option subset- whether all of the database or just a portion is run
db_subset = HRXN
if 'subset' in kwargs:
db_subset = kwargs['subset']
if isinstance(db_subset, (str, bytes)):
if db_subset.lower() == 'small':
try:
database.HRXN_SM
except AttributeError:
raise ValidationError("""Special subset 'small' not available for database %s.""" % (db_name))
else:
HRXN = database.HRXN_SM
elif db_subset.lower() == 'large':
try:
database.HRXN_LG
except AttributeError:
raise ValidationError("""Special subset 'large' not available for database %s.""" % (db_name))
else:
HRXN = database.HRXN_LG
elif db_subset.lower() == 'equilibrium':
try:
database.HRXN_EQ
except AttributeError:
raise ValidationError("""Special subset 'equilibrium' not available for database %s.""" % (db_name))
else:
HRXN = database.HRXN_EQ
else:
HRXN = p4util.getattr_ignorecase(database, db_subset)
if HRXN is None:
HRXN = p4util.getattr_ignorecase(database, 'HRXN_' + db_subset)
if HRXN is None:
raise ValidationError("""Special subset '%s' not available for database %s.""" % (db_subset, db_name))
else:
temp = []
for rxn in db_subset:
if rxn in HRXN:
temp.append(rxn)
else:
raise ValidationError("""Subset element '%s' not a member of database %s.""" % (str(rxn), db_name))
HRXN = temp
temp = []
for rxn in HRXN:
temp.append(ACTV['%s-%s' % (dbse, rxn)])
HSYS = p4util.drop_duplicates(sum(temp, []))
# Sow all the necessary reagent computations
core.print_out("\n\n")
p4util.banner(("Database %s Computation" % (db_name)))
core.print_out("\n")
# write index of calcs to output file
if db_mode == 'continuous':
instructions = """\n The database single-job procedure has been selected through mode='continuous'.\n"""
instructions += """ Calculations for the reagents will proceed in the order below and will be followed\n"""
instructions += """ by summary results for the database.\n\n"""
for rgt in HSYS:
instructions += """ %-s\n""" % (rgt)
instructions += """\n Alternatively, a farming-out of the database calculations may be accessed through\n"""
instructions += """ the database wrapper option mode='sow'/'reap'.\n\n"""
core.print_out(instructions)
# write sow/reap instructions and index of calcs to output file and reap input file
if db_mode == 'sow':
instructions = """\n The database sow/reap procedure has been selected through mode='sow'. In addition\n"""
instructions += """ to this output file (which contains no quantum chemical calculations), this job\n"""
instructions += """ has produced a number of input files (%s-*.in) for individual database members\n""" % (dbse)
instructions += """ and a single input file (%s-master.in) with a database(mode='reap') command.\n""" % (dbse)
instructions += """ The former may look very peculiar since processed and pickled python rather than\n"""
instructions += """ raw input is written. Follow the instructions below to continue.\n\n"""
instructions += """ (1) Run all of the %s-*.in input files on any variety of computer architecture.\n""" % (dbse)
instructions += """ The output file names must be as given below.\n\n"""
for rgt in HSYS:
instructions += """ psi4 -i %-27s -o %-27s\n""" % (rgt + '.in', rgt + '.out')
instructions += """\n (2) Gather all the resulting output files in a directory. Place input file\n"""
instructions += """ %s-master.in into that directory and run it. The job will be trivial in\n""" % (dbse)
instructions += """ length and give summary results for the database in its output file.\n\n"""
instructions += """ psi4 -i %-27s -o %-27s\n\n""" % (dbse + '-master.in', dbse + '-master.out')
instructions += """ Alternatively, a single-job execution of the database may be accessed through\n"""
instructions += """ the database wrapper option mode='continuous'.\n\n"""
core.print_out(instructions)
with open('%s-master.in' % (dbse), 'w') as fmaster:
fmaster.write('# This is a psi4 input file auto-generated from the database() wrapper.\n\n')
fmaster.write("database('%s', '%s', mode='reap', cp='%s', rlxd='%s', zpe='%s', benchmark='%s', linkage=%d, subset=%s, tabulate=%s)\n\n" %
(name, db_name, db_cp, db_rlxd, db_zpe, db_benchmark, os.getpid(), HRXN, db_tabulate))
# Loop through chemical systems
ERGT = {}
ERXN = {}
VRGT = {}
VRXN = {}
for rgt in HSYS:
VRGT[rgt] = {}
# build string of title banner
banners = ''
banners += """core.print_out('\\n')\n"""
banners += """p4util.banner(' Database %s Computation: Reagent %s \\n %s')\n""" % (db_name, rgt, TAGL[rgt])
banners += """core.print_out('\\n')\n\n"""
# build string of lines that defines contribution of rgt to each rxn
actives = ''
actives += """core.print_out(' Database Contributions Map:\\n %s\\n')\n""" % ('-' * 75)
for rxn in HRXN:
db_rxn = dbse + '-' + str(rxn)
if rgt in ACTV[db_rxn]:
actives += """core.print_out(' reagent %s contributes by %.4f to reaction %s\\n')\n""" \
% (rgt, RXNM[db_rxn][rgt], db_rxn)
actives += """core.print_out('\\n')\n\n"""
# build string of commands for options from the input file TODO: handle local options too
commands = ''
commands += """\ncore.set_memory_bytes(%s)\n\n""" % (core.get_memory())
for chgdopt in core.get_global_option_list():
if core.has_global_option_changed(chgdopt):
chgdoptval = core.get_global_option(chgdopt)
#chgdoptval = core.get_option(chgdopt)
if isinstance(chgdoptval, (str, bytes)):
commands += """core.set_global_option('%s', '%s')\n""" % (chgdopt, chgdoptval)
elif isinstance(chgdoptval, int) or isinstance(chgdoptval, float):
commands += """core.set_global_option('%s', %s)\n""" % (chgdopt, chgdoptval)
else:
pass
#raise ValidationError('Option \'%s\' is not of a type (string, int, float, bool) that can be processed by database wrapper.' % (chgdopt))
# build string of molecule and commands that are dependent on the database
commands += '\n'
if symmetry_override:
commands += """molecule.reset_point_group('c1')\n"""
commands += """molecule.fix_orientation(True)\n"""
commands += """molecule.fix_com(True)\n"""
commands += """molecule.update_geometry()\n"""
if (openshell_override) and (molecule.multiplicity() != 1):
if user_reference == 'RHF':
commands += """core.set_global_option('REFERENCE', 'UHF')\n"""
elif user_reference == 'RKS':
commands += """core.set_global_option('REFERENCE', 'UKS')\n"""
commands += """core.set_global_option('WRITER_FILE_LABEL', '%s')\n""" % \
(user_writer_file_label + ('' if user_writer_file_label == '' else '-') + rgt)
# all modes need to step through the reagents but all for different purposes
# continuous: defines necessary commands, executes energy(method) call, and collects results into dictionary
# sow: opens individual reagent input file, writes the necessary commands, and writes energy(method) call
# reap: opens individual reagent output file, collects results into a dictionary
if db_mode == 'continuous':
exec(banners)
molecule = core.Molecule.from_dict(GEOS[rgt].to_dict())
molecule.set_name(rgt)
molecule.update_geometry()
exec(commands)
#print 'MOLECULE LIVES %23s %8s %4d %4d %4s' % (rgt, core.get_global_option('REFERENCE'),
# molecule.molecular_charge(), molecule.multiplicity(), molecule.schoenflies_symbol())
if allowoptexceeded:
try:
ERGT[rgt] = func(molecule=molecule, **kwargs)
except ConvergenceError:
core.print_out("Optimization exceeded cycles for %s" % (rgt))
ERGT[rgt] = 0.0
else:
ERGT[rgt] = func(molecule=molecule, **kwargs)
core.print_variables()
exec(actives)
for envv in db_tabulate:
VRGT[rgt][envv.upper()] = core.variable(envv)
core.set_global_option("REFERENCE", user_reference)
core.clean()
#core.opt_clean()
core.clean_variables()
elif db_mode == 'sow':
with open('%s.in' % (rgt), 'w') as freagent:
freagent.write('# This is a psi4 input file auto-generated from the database() wrapper.\n\n')
freagent.write(banners)
freagent.write(p4util.format_molecule_for_input(GEOS[rgt], 'dbmol'))
freagent.write(commands)
freagent.write('''\npickle_kw = ("""''')
pickle.dump(kwargs, freagent)
freagent.write('''""")\n''')
freagent.write("""\nkwargs = pickle.loads(pickle_kw)\n""")
freagent.write("""electronic_energy = %s(**kwargs)\n\n""" % (func.__name__))
freagent.write("""core.print_variables()\n""")
freagent.write("""core.print_out('\\nDATABASE RESULT: computation %d for reagent %s """
% (os.getpid(), rgt))
freagent.write("""yields electronic energy %20.12f\\n' % (electronic_energy))\n\n""")
freagent.write("""core.set_variable('NATOM', dbmol.natom())\n""")
for envv in db_tabulate:
freagent.write("""core.print_out('DATABASE RESULT: computation %d for reagent %s """
% (os.getpid(), rgt))
freagent.write("""yields variable value %20.12f for variable %s\\n' % (core.variable(""")
freagent.write("""'%s'), '%s'))\n""" % (envv.upper(), envv.upper()))
elif db_mode == 'reap':
ERGT[rgt] = 0.0
for envv in db_tabulate:
VRGT[rgt][envv.upper()] = 0.0
exec(banners)
exec(actives)
try:
freagent = open('%s.out' % (rgt), 'r')
except IOError:
core.print_out('Warning: Output file \'%s.out\' not found.\n' % (rgt))
core.print_out(' Database summary will have 0.0 and **** in its place.\n')
else:
while 1:
line = freagent.readline()
if not line:
if ERGT[rgt] == 0.0:
core.print_out('Warning: Output file \'%s.out\' has no DATABASE RESULT line.\n' % (rgt))
core.print_out(' Database summary will have 0.0 and **** in its place.\n')
break
s = line.split()
if (len(s) != 0) and (s[0:3] == ['DATABASE', 'RESULT:', 'computation']):
if int(s[3]) != db_linkage:
raise ValidationError('Output file \'%s.out\' has linkage %s incompatible with master.in linkage %s.'
% (rgt, str(s[3]), str(db_linkage)))
if s[6] != rgt:
raise ValidationError('Output file \'%s.out\' has nominal affiliation %s incompatible with reagent %s.'
% (rgt, s[6], rgt))
if (s[8:10] == ['electronic', 'energy']):
ERGT[rgt] = float(s[10])
core.print_out('DATABASE RESULT: electronic energy = %20.12f\n' % (ERGT[rgt]))
elif (s[8:10] == ['variable', 'value']):
for envv in db_tabulate:
envv = envv.upper()
if (s[13:] == envv.split()):
VRGT[rgt][envv] = float(s[10])
core.print_out('DATABASE RESULT: variable %s value = %20.12f\n' % (envv, VRGT[rgt][envv]))
freagent.close()
# end sow after writing files
if db_mode == 'sow':
return 0.0
# Reap all the necessary reaction computations
core.print_out("\n")
p4util.banner(("Database %s Results" % (db_name)))
core.print_out("\n")
maxactv = []
for rxn in HRXN:
maxactv.append(len(ACTV[dbse + '-' + str(rxn)]))
maxrgt = max(maxactv)
table_delimit = '-' * (62 + 20 * maxrgt)
tables = ''
# find any reactions that are incomplete
FAIL = collections.defaultdict(int)
for rxn in HRXN:
db_rxn = dbse + '-' + str(rxn)
for i in range(len(ACTV[db_rxn])):
if abs(ERGT[ACTV[db_rxn][i]]) < 1.0e-12:
if not allowoptexceeded:
FAIL[rxn] = 1
# tabulate requested process::environment variables
tables += """ For each VARIABLE requested by tabulate, a 'Reaction Value' will be formed from\n"""
tables += """ 'Reagent' values according to weightings 'Wt', as for the REQUESTED ENERGY below.\n"""
tables += """ Depending on the nature of the variable, this may or may not make any physical sense.\n"""
for rxn in HRXN:
db_rxn = dbse + '-' + str(rxn)
VRXN[db_rxn] = {}
for envv in db_tabulate:
envv = envv.upper()
tables += """\n ==> %s <==\n\n""" % (envv.title())
tables += _tblhead(maxrgt, table_delimit, 2)
for rxn in HRXN:
db_rxn = dbse + '-' + str(rxn)
if FAIL[rxn]:
tables += """\n%23s %8s %8s %8s %8s""" % (db_rxn, '', '****', '', '')
for i in range(len(ACTV[db_rxn])):
tables += """ %16.8f %2.0f""" % (VRGT[ACTV[db_rxn][i]][envv], RXNM[db_rxn][ACTV[db_rxn][i]])
else:
VRXN[db_rxn][envv] = 0.0
for i in range(len(ACTV[db_rxn])):
VRXN[db_rxn][envv] += VRGT[ACTV[db_rxn][i]][envv] * RXNM[db_rxn][ACTV[db_rxn][i]]
tables += """\n%23s %16.8f """ % (db_rxn, VRXN[db_rxn][envv])
for i in range(len(ACTV[db_rxn])):
tables += """ %16.8f %2.0f""" % (VRGT[ACTV[db_rxn][i]][envv], RXNM[db_rxn][ACTV[db_rxn][i]])
tables += """\n %s\n""" % (table_delimit)
# tabulate primary requested energy variable with statistics
count_rxn = 0
minDerror = 100000.0
maxDerror = 0.0
MSDerror = 0.0
MADerror = 0.0
RMSDerror = 0.0
tables += """\n ==> %s <==\n\n""" % ('Requested Energy')
tables += _tblhead(maxrgt, table_delimit, 1)
for rxn in HRXN:
db_rxn = dbse + '-' + str(rxn)
if FAIL[rxn]:
tables += """\n%23s %8.4f %8s %10s %10s""" % (db_rxn, BIND[db_rxn], '****', '****', '****')
for i in range(len(ACTV[db_rxn])):
tables += """ %16.8f %2.0f""" % (ERGT[ACTV[db_rxn][i]], RXNM[db_rxn][ACTV[db_rxn][i]])
else:
ERXN[db_rxn] = 0.0
for i in range(len(ACTV[db_rxn])):
ERXN[db_rxn] += ERGT[ACTV[db_rxn][i]] * RXNM[db_rxn][ACTV[db_rxn][i]]
error = constants.hartree2kcalmol * ERXN[db_rxn] - BIND[db_rxn]
tables += """\n%23s %8.4f %8.4f %10.4f %10.4f""" % (db_rxn, BIND[db_rxn], constants.hartree2kcalmol * ERXN[db_rxn],
error, error * constants.cal2J)
for i in range(len(ACTV[db_rxn])):
tables += """ %16.8f %2.0f""" % (ERGT[ACTV[db_rxn][i]], RXNM[db_rxn][ACTV[db_rxn][i]])
if abs(error) < abs(minDerror):
minDerror = error
if abs(error) > abs(maxDerror):
maxDerror = error
MSDerror += error
MADerror += abs(error)
RMSDerror += error * error
count_rxn += 1
tables += """\n %s\n""" % (table_delimit)
if count_rxn:
MSDerror /= float(count_rxn)
MADerror /= float(count_rxn)
RMSDerror = math.sqrt(RMSDerror / float(count_rxn))
tables += """%23s %19s %10.4f %10.4f\n""" % ('Minimal Dev', '', minDerror, minDerror * constants.cal2J)
tables += """%23s %19s %10.4f %10.4f\n""" % ('Maximal Dev', '', maxDerror, maxDerror * constants.cal2J)
tables += """%23s %19s %10.4f %10.4f\n""" % ('Mean Signed Dev', '', MSDerror, MSDerror * constants.cal2J)
tables += """%23s %19s %10.4f %10.4f\n""" % ('Mean Absolute Dev', '', MADerror, MADerror * constants.cal2J)
tables += """%23s %19s %10.4f %10.4f\n""" % ('RMS Dev', '', RMSDerror, RMSDerror * constants.cal2J)
tables += """ %s\n""" % (table_delimit)
core.set_variable('%s DATABASE MEAN SIGNED DEVIATION' % (db_name), MSDerror)
core.set_variable('%s DATABASE MEAN ABSOLUTE DEVIATION' % (db_name), MADerror)
core.set_variable('%s DATABASE ROOT-MEAN-SQUARE DEVIATION' % (db_name), RMSDerror)
core.print_out(tables)
finalenergy = MADerror
else:
finalenergy = 0.0
optstash.restore()
DB_RGT.clear()
DB_RGT.update(VRGT)
DB_RXN.clear()
DB_RXN.update(VRXN)
return finalenergy
def _tblhead(tbl_maxrgt, tbl_delimit, ttype):
r"""Function that prints the header for the changable-width results tables in db().
*tbl_maxrgt* is the number of reagent columns the table must plan for. *tbl_delimit*
is a string of dashes of the correct length to set off the table. *ttype* is 1 for
tables comparing the computed values to the reference or 2 for simple tabulation
and sum of the computed values.
"""
tbl_str = ''
tbl_str += """ %s""" % (tbl_delimit)
if ttype == 1:
tbl_str += """\n%23s %19s %21s""" % ('Reaction', 'Reaction Energy', 'Reaction Error')
elif ttype == 2:
tbl_str += """\n%23s %19s %17s""" % ('Reaction', 'Reaction Value', '')
for i in range(tbl_maxrgt):
tbl_str += """%20s""" % ('Reagent ' + str(i + 1))
if ttype == 1:
tbl_str += """\n%23s %8s %8s %10s %10s""" % ('', 'Ref', 'Calc', '[kcal/mol]', '[kJ/mol]')
elif ttype == 2:
tbl_str += """\n%65s""" % ('')
for i in range(tbl_maxrgt):
if ttype == 1:
tbl_str += """%20s""" % ('[Eh] Wt')
elif ttype == 2:
tbl_str += """%20s""" % ('Value Wt')
tbl_str += """\n %s""" % (tbl_delimit)
return tbl_str
## Aliases ##
db = database
#######################
## End of Database ##
#######################
