def _banner(self, calc, mp2=False, mp2_dm=False):
# type: (calcid, Optional[bool], Optional[bool])
core.print_out('\n')
p4util.banner(' Scheduling {fmt_calc} ({c}) '.format(
fmt_calc=self._display_name(calc),
c='MP2 density matrix' if mp2_dm else ('MP2' if mp2 else 'HF')))
core.print_out('\n')
def run_espx():
core.tstart()
p4util.banner('ESPX')
dimer_basis = ddhigh.basisset()
aux_basis = core.BasisSet.build(molecule, "DF_BASIS_SCF",
HIGH + '-JKFIT', "JKFIT", HIGH)
decomp = ESHLOVLPDecomposition(m1_basis=m1mhigh.basisset(),
m2_basis=m2mhigh.basisset(),
dimer_basis=dimer_basis,
dimer_aux_basis=aux_basis)
esovlpfunc = decomp.esovlp()
eshf, ovlhf = esovlpfunc(m1mhigh.reference_wavefunction(),
m2mhigh.reference_wavefunction())
esmp, ovlmp = esovlpfunc(m1mhigh, m2mhigh)
del esovlpfunc
hlfunc = decomp.hl()
hl = hlfunc(m1mhigh.reference_wavefunction(),
m2mhigh.reference_wavefunction())
core.tstop()
return {
'eshf': eshf,
'ovlhf': ovlhf,
'esmp': esmp,
'ovlmp': ovlmp,
'hl': hl
}, dimer_basis
def run_cfour(name, **kwargs):
"""Function that prepares environment and input files
for a calculation calling Stanton and Gauss's CFOUR code.
Also processes results back into Psi4 format.
This function is not called directly but is instead called by
:py:func:`~driver.energy` or :py:func:`~driver.optimize` when a Cfour
method is requested (through *name* argument). In order to function
correctly, the Cfour executable ``xcfour`` must be present in
:envvar:`PATH` or :envvar:`PSIPATH`.
.. hlist::
:columns: 1
* Many :ref:`PSI Variables <apdx:cfour_psivar>` extracted from the Cfour output
* Python dictionary of associated file constants accessible as ``P4C4_INFO['zmat']``, ``P4C4_INFO['output']``, ``P4C4_INFO['grd']``, *etc.*
:type name: string
:param name: ``'c4-scf'`` || ``'c4-ccsd(t)'`` || ``'cfour'`` || etc.
First argument, usually unlabeled. Indicates the computational
method to be applied to the system.
:type keep: :ref:`boolean <op_py_boolean>`
:param keep: ``'on'`` || |dl| ``'off'`` |dr|
Indicates whether to delete the Cfour scratch directory upon
completion of the Cfour job.
:type path: string
:param path:
Indicates path to Cfour scratch directory (with respect to Psi4
scratch directory). Otherwise, the default is a subdirectory
within the Psi4 scratch directory.
If specified, GENBAS and/or ZMAT within will be used.
:type genbas: string
:param genbas:
Indicates that contents should be used for GENBAS file.
GENBAS is a complicated topic. It is quite unnecessary if the
molecule is from a molecule {...} block and basis is set through
|Psifours| BASIS keyword. In that case, a GENBAS is written from
LibMints and all is well. Otherwise, a GENBAS is looked for in
the usual places: PSIPATH, PATH, PSIDATADIR/basis. If path kwarg is
specified, also looks there preferentially for a GENBAS. Can
also specify GENBAS within an input file through a string and
setting the genbas kwarg. Note that due to the input parser's
aggression, blank lines need to be replaced by the text blankline.
"""
lowername = name.lower()
internal_p4c4_info = {}
return_wfn = kwargs.pop('return_wfn', False)
# Make sure the molecule the user provided is the active one
molecule = kwargs.pop('molecule', core.get_active_molecule())
molecule.update_geometry()
optstash = p4util.OptionsState(['CFOUR', 'TRANSLATE_PSI4'])
# Determine calling function and hence dertype
calledby = inspect.stack()[1][3]
dertype = ['energy', 'gradient', 'hessian'].index(calledby)
#print('I am %s called by %s called by %s.\n' %
# (inspect.stack()[0][3], inspect.stack()[1][3], inspect.stack()[2][3]))
# Save submission directory
current_directory = os.getcwd()
# Move into job scratch directory
psioh = core.IOManager.shared_object()
psio = core.IO.shared_object()
os.chdir(psioh.get_default_path())
# Construct and move into cfour subdirectory of job scratch directory
cfour_tmpdir = kwargs['path'] if 'path' in kwargs else \
'psi.' + str(os.getpid()) + '.' + psio.get_default_namespace() + \
'.cfour.' + str(uuid.uuid4())[:8]
if not os.path.exists(cfour_tmpdir):
os.mkdir(cfour_tmpdir)
os.chdir(cfour_tmpdir)
# Find environment by merging PSIPATH and PATH environment variables
lenv = {
'PATH': ':'.join([os.path.abspath(x) for x in os.environ.get('PSIPATH', '').split(':') if x != '']) + \
':' + os.environ.get('PATH') + \
':' + core.get_datadir() + '/basis',
'GENBAS_PATH': core.get_datadir() + '/basis',
'CFOUR_NUM_CORES': os.environ.get('CFOUR_NUM_CORES'),
'MKL_NUM_THREADS': os.environ.get('MKL_NUM_THREADS'),
'OMP_NUM_THREADS': os.environ.get('OMP_NUM_THREADS'),
'LD_LIBRARY_PATH': os.environ.get('LD_LIBRARY_PATH')
}
if 'path' in kwargs:
lenv['PATH'] = kwargs['path'] + ':' + lenv['PATH']
# Filter out None values as subprocess will fault on them
lenv = {k: v for k, v in lenv.items() if v is not None}
# Load the GENBAS file
genbas_path = qcdb.search_file('GENBAS', lenv['GENBAS_PATH'])
if genbas_path:
try:
shutil.copy2(genbas_path, psioh.get_default_path() + cfour_tmpdir)
except shutil.Error: # should only fail if src and dest equivalent
pass
core.print_out("\n GENBAS loaded from %s\n" % (genbas_path))
core.print_out(" CFOUR to be run from %s\n" %
(psioh.get_default_path() + cfour_tmpdir))
else:
message = """
GENBAS file for CFOUR interface not found. Either:
[1] Supply a GENBAS by placing it in PATH or PSIPATH
[1a] Use cfour {} block with molecule and basis directives.
[1b] Use molecule {} block and CFOUR_BASIS keyword.
[2] Allow Psi4's internal basis sets to convert to GENBAS
[2a] Use molecule {} block and BASIS keyword.
"""
core.print_out(message)
core.print_out(' Search path that was tried:\n')
core.print_out(lenv['PATH'].replace(':', ', '))
# Generate the ZMAT input file in scratch
if 'path' in kwargs and os.path.isfile('ZMAT'):
core.print_out(" ZMAT loaded from %s\n" %
(psioh.get_default_path() + kwargs['path'] + '/ZMAT'))
else:
with open('ZMAT', 'w') as cfour_infile:
cfour_infile.write(write_zmat(lowername, dertype, molecule))
internal_p4c4_info['zmat'] = open('ZMAT', 'r').read()
#core.print_out('\n====== Begin ZMAT input for CFOUR ======\n')
#core.print_out(open('ZMAT', 'r').read())
#core.print_out('======= End ZMAT input for CFOUR =======\n\n')
#print('\n====== Begin ZMAT input for CFOUR ======')
#print(open('ZMAT', 'r').read())
#print('======= End ZMAT input for CFOUR =======\n')
if 'genbas' in kwargs:
with open('GENBAS', 'w') as cfour_basfile:
cfour_basfile.write(kwargs['genbas'].replace(
'\nblankline\n', '\n\n'))
core.print_out(' GENBAS loaded from kwargs string\n')
# Close psi4 output file and reopen with filehandle
print('output in', current_directory + '/' + core.outfile_name())
pathfill = '' if os.path.isabs(
core.outfile_name()) else current_directory + os.path.sep
# Handle threading
# OMP_NUM_THREADS from env is in lenv from above
# threads from psi4 -n (core.get_num_threads()) is ignored
# CFOUR_OMP_NUM_THREADS psi4 option takes precedence, handled below
if core.has_option_changed('CFOUR', 'CFOUR_OMP_NUM_THREADS') == True:
lenv['OMP_NUM_THREADS'] = str(
core.get_option('CFOUR', 'CFOUR_OMP_NUM_THREADS'))
#print("""\n\n<<<<< RUNNING CFOUR ... >>>>>\n\n""")
# Call executable xcfour, directing cfour output to the psi4 output file
cfour_executable = kwargs['c4exec'] if 'c4exec' in kwargs else 'xcfour'
try:
retcode = subprocess.Popen([cfour_executable],
bufsize=0,
stdout=subprocess.PIPE,
env=lenv)
except OSError as e:
sys.stderr.write(
'Program %s not found in path or execution failed: %s\n' %
(cfour_executable, e.strerror))
message = ('Program %s not found in path or execution failed: %s\n' %
(cfour_executable, e.strerror))
raise ValidationError(message)
c4out = ''
while True:
data = retcode.stdout.readline()
data = data.decode('utf-8')
if not data:
break
core.print_out(data)
c4out += data
internal_p4c4_info['output'] = c4out
c4files = {}
core.print_out('\n')
for item in ['GRD', 'FCMFINAL', 'DIPOL']:
try:
with open(psioh.get_default_path() + cfour_tmpdir + '/' + item,
'r') as handle:
c4files[item] = handle.read()
core.print_out(' CFOUR scratch file %s has been read\n' %
(item))
core.print_out('%s\n' % c4files[item])
internal_p4c4_info[item.lower()] = c4files[item]
except IOError:
pass
core.print_out('\n')
if molecule.name() == 'blank_molecule_psi4_yo':
qcdbmolecule = None
else:
molecule.update_geometry()
qcdbmolecule = qcdb.Molecule(
molecule.create_psi4_string_from_molecule())
qcdbmolecule.update_geometry()
# c4mol, if it exists, is dinky, just a clue to geometry of cfour results
psivar, c4grad, c4mol = qcdb.cfour.harvest(qcdbmolecule, c4out, **c4files)
# Absorb results into psi4 data structures
for key in psivar.keys():
core.set_variable(key.upper(), float(psivar[key]))
if qcdbmolecule is None and c4mol is not None:
molecule = geometry(c4mol.create_psi4_string_from_molecule(),
name='blank_molecule_psi4_yo')
molecule.update_geometry()
# This case arises when no Molecule going into calc (cfour {} block) but want
# to know the orientation at which grad, properties, etc. are returned (c4mol).
# c4mol is dinky, w/o chg, mult, dummies and retains name
# blank_molecule_psi4_yo so as to not interfere with future cfour {} blocks
if c4grad is not None:
mat = core.Matrix.from_list(c4grad)
core.set_gradient(mat)
#print ' <<< [3] C4-GRD-GRAD >>>'
#mat.print()
# exit(1)
# # Things needed core.so module to do
# collect c4out string
# read GRD
# read FCMFINAL
# see if theres an active molecule
# # Things delegatable to qcdb
# parsing c4out
# reading GRD and FCMFINAL strings
# reconciling p4 and c4 molecules (orient)
# reconciling c4out and GRD and FCMFINAL results
# transforming frame of results back to p4
# # Things run_cfour needs to have back
# psivar
# qcdb.Molecule of c4?
# coordinates?
# gradient in p4 frame
# # Process the cfour output
# psivar, c4coord, c4grad = qcdb.cfour.cfour_harvest(c4out)
# for key in psivar.keys():
# core.set_variable(key.upper(), float(psivar[key]))
#
# # Awful Hack - Go Away TODO
# if c4grad:
# molecule = core.get_active_molecule()
# molecule.update_geometry()
#
# if molecule.name() == 'blank_molecule_psi4_yo':
# p4grad = c4grad
# p4coord = c4coord
# else:
# qcdbmolecule = qcdb.Molecule(molecule.create_psi4_string_from_molecule())
# #p4grad = qcdbmolecule.deorient_array_from_cfour(c4coord, c4grad)
# #p4coord = qcdbmolecule.deorient_array_from_cfour(c4coord, c4coord)
#
# with open(psioh.get_default_path() + cfour_tmpdir + '/GRD', 'r') as cfour_grdfile:
# c4outgrd = cfour_grdfile.read()
# print('GRD\n',c4outgrd)
# c4coordGRD, c4gradGRD = qcdb.cfour.cfour_harvest_files(qcdbmolecule, grd=c4outgrd)
#
# p4mat = core.Matrix.from_list(p4grad)
# core.set_gradient(p4mat)
# print(' <<< P4 PSIVAR >>>')
# for item in psivar:
# print(' %30s %16.8f' % (item, psivar[item]))
#print(' <<< P4 COORD >>>')
#for item in p4coord:
# print(' %16.8f %16.8f %16.8f' % (item[0], item[1], item[2]))
# print(' <<< P4 GRAD >>>')
# for item in c4grad:
# print(' %16.8f %16.8f %16.8f' % (item[0], item[1], item[2]))
# Clean up cfour scratch directory unless user instructs otherwise
keep = yes.match(str(kwargs['keep'])) if 'keep' in kwargs else False
os.chdir('..')
try:
if keep or ('path' in kwargs):
core.print_out('\n CFOUR scratch files have been kept in %s\n' %
(psioh.get_default_path() + cfour_tmpdir))
else:
shutil.rmtree(cfour_tmpdir)
except OSError as e:
print('Unable to remove CFOUR temporary directory %s' % e,
file=sys.stderr)
exit(1)
# Return to submission directory and reopen output file
os.chdir(current_directory)
core.print_out('\n')
p4util.banner(' Cfour %s %s Results ' %
(name.lower(), calledby.capitalize()))
core.print_variables()
if c4grad is not None:
core.get_gradient().print_out()
core.print_out('\n')
p4util.banner(' Cfour %s %s Results ' %
(name.lower(), calledby.capitalize()))
core.print_variables()
if c4grad is not None:
core.get_gradient().print_out()
# Quit if Cfour threw error
if core.variable('CFOUR ERROR CODE'):
raise ValidationError("""Cfour exited abnormally.""")
P4C4_INFO.clear()
P4C4_INFO.update(internal_p4c4_info)
optstash.restore()
# new skeleton wavefunction w/mol, highest-SCF basis (just to choose one), & not energy
# Feb 2017 hack. Could get proper basis in skel wfn even if not through p4 basis kw
gobas = core.get_global_option('BASIS') if core.get_global_option(
'BASIS') else 'sto-3g'
basis = core.BasisSet.build(molecule, "ORBITAL", gobas)
if basis.has_ECP():
raise ValidationError("""ECPs not hooked up for Cfour""")
wfn = core.Wavefunction(molecule, basis)
optstash.restore()
if dertype == 0:
finalquantity = psivar['CURRENT ENERGY']
elif dertype == 1:
finalquantity = core.get_gradient()
wfn.set_gradient(finalquantity)
if finalquantity.rows(0) < 20:
core.print_out('CURRENT GRADIENT')
finalquantity.print_out()
elif dertype == 2:
pass
#finalquantity = finalhessian
#wfn.set_hessian(finalquantity)
#if finalquantity.rows(0) < 20:
# core.print_out('CURRENT HESSIAN')
# finalquantity.print_out()
return wfn
def run_cfour(name, **kwargs):
"""Function that prepares environment and input files
for a calculation calling Stanton and Gauss's CFOUR code.
Also processes results back into Psi4 format.
This function is not called directly but is instead called by
:py:func:`~driver.energy` or :py:func:`~driver.optimize` when a Cfour
method is requested (through *name* argument). In order to function
correctly, the Cfour executable ``xcfour`` must be present in
:envvar:`PATH` or :envvar:`PSIPATH`.
.. hlist::
:columns: 1
* Many :ref:`PSI Variables <apdx:cfour_psivar>` extracted from the Cfour output
* Python dictionary of associated file constants accessible as ``P4C4_INFO['zmat']``, ``P4C4_INFO['output']``, ``P4C4_INFO['grd']``, *etc.*
:type name: string
:param name: ``'c4-scf'`` || ``'c4-ccsd(t)'`` || ``'cfour'`` || etc.
First argument, usually unlabeled. Indicates the computational
method to be applied to the system.
:type keep: :ref:`boolean <op_py_boolean>`
:param keep: ``'on'`` || |dl| ``'off'`` |dr|
Indicates whether to delete the Cfour scratch directory upon
completion of the Cfour job.
:type path: string
:param path:
Indicates path to Cfour scratch directory (with respect to Psi4
scratch directory). Otherwise, the default is a subdirectory
within the Psi4 scratch directory.
If specified, GENBAS and/or ZMAT within will be used.
:type genbas: string
:param genbas:
Indicates that contents should be used for GENBAS file.
GENBAS is a complicated topic. It is quite unnecessary if the
molecule is from a molecule {...} block and basis is set through
|Psifours| BASIS keyword. In that case, a GENBAS is written from
LibMints and all is well. Otherwise, a GENBAS is looked for in
the usual places: PSIPATH, PATH, PSIDATADIR/basis. If path kwarg is
specified, also looks there preferentially for a GENBAS. Can
also specify GENBAS within an input file through a string and
setting the genbas kwarg. Note that due to the input parser's
aggression, blank lines need to be replaced by the text blankline.
"""
lowername = name.lower()
internal_p4c4_info = {}
return_wfn = kwargs.pop('return_wfn', False)
# Make sure the molecule the user provided is the active one
molecule = kwargs.pop('molecule', core.get_active_molecule())
molecule.update_geometry()
optstash = p4util.OptionsState(
['CFOUR', 'TRANSLATE_PSI4'])
# Determine calling function and hence dertype
calledby = inspect.stack()[1][3]
dertype = ['energy', 'gradient', 'hessian'].index(calledby)
#print('I am %s called by %s called by %s.\n' %
# (inspect.stack()[0][3], inspect.stack()[1][3], inspect.stack()[2][3]))
# Save submission directory
current_directory = os.getcwd()
# Move into job scratch directory
psioh = core.IOManager.shared_object()
psio = core.IO.shared_object()
os.chdir(psioh.get_default_path())
# Construct and move into cfour subdirectory of job scratch directory
cfour_tmpdir = kwargs['path'] if 'path' in kwargs else \
'psi.' + str(os.getpid()) + '.' + psio.get_default_namespace() + \
'.cfour.' + str(uuid.uuid4())[:8]
if not os.path.exists(cfour_tmpdir):
os.mkdir(cfour_tmpdir)
os.chdir(cfour_tmpdir)
# Find environment by merging PSIPATH and PATH environment variables
lenv = {
'PATH': ':'.join([os.path.abspath(x) for x in os.environ.get('PSIPATH', '').split(':') if x != '']) + \
':' + os.environ.get('PATH') + \
':' + core.get_datadir() + '/basis',
'GENBAS_PATH': core.get_datadir() + '/basis',
'CFOUR_NUM_CORES': os.environ.get('CFOUR_NUM_CORES'),
'MKL_NUM_THREADS': os.environ.get('MKL_NUM_THREADS'),
'OMP_NUM_THREADS': os.environ.get('OMP_NUM_THREADS'),
'LD_LIBRARY_PATH': os.environ.get('LD_LIBRARY_PATH')
}
if 'path' in kwargs:
lenv['PATH'] = kwargs['path'] + ':' + lenv['PATH']
# Filter out None values as subprocess will fault on them
lenv = {k: v for k, v in lenv.items() if v is not None}
# Load the GENBAS file
genbas_path = qcdb.search_file('GENBAS', lenv['GENBAS_PATH'])
if genbas_path:
try:
shutil.copy2(genbas_path, psioh.get_default_path() + cfour_tmpdir)
except shutil.Error: # should only fail if src and dest equivalent
pass
core.print_out("\n GENBAS loaded from %s\n" % (genbas_path))
core.print_out(" CFOUR to be run from %s\n" % (psioh.get_default_path() + cfour_tmpdir))
else:
message = """
GENBAS file for CFOUR interface not found. Either:
[1] Supply a GENBAS by placing it in PATH or PSIPATH
[1a] Use cfour {} block with molecule and basis directives.
[1b] Use molecule {} block and CFOUR_BASIS keyword.
[2] Allow Psi4's internal basis sets to convert to GENBAS
[2a] Use molecule {} block and BASIS keyword.
"""
core.print_out(message)
core.print_out(' Search path that was tried:\n')
core.print_out(lenv['PATH'].replace(':', ', '))
# Generate the ZMAT input file in scratch
if 'path' in kwargs and os.path.isfile('ZMAT'):
core.print_out(" ZMAT loaded from %s\n" % (psioh.get_default_path() + kwargs['path'] + '/ZMAT'))
else:
with open('ZMAT', 'w') as cfour_infile:
cfour_infile.write(write_zmat(lowername, dertype, molecule))
internal_p4c4_info['zmat'] = open('ZMAT', 'r').read()
#core.print_out('\n====== Begin ZMAT input for CFOUR ======\n')
#core.print_out(open('ZMAT', 'r').read())
#core.print_out('======= End ZMAT input for CFOUR =======\n\n')
#print('\n====== Begin ZMAT input for CFOUR ======')
#print(open('ZMAT', 'r').read())
#print('======= End ZMAT input for CFOUR =======\n')
if 'genbas' in kwargs:
with open('GENBAS', 'w') as cfour_basfile:
cfour_basfile.write(kwargs['genbas'].replace('\nblankline\n', '\n\n'))
core.print_out(' GENBAS loaded from kwargs string\n')
# Close psi4 output file and reopen with filehandle
print('output in', current_directory + '/' + core.outfile_name())
pathfill = '' if os.path.isabs(core.outfile_name()) else current_directory + os.path.sep
# Handle threading
# OMP_NUM_THREADS from env is in lenv from above
# threads from psi4 -n (core.get_num_threads()) is ignored
# CFOUR_OMP_NUM_THREADS psi4 option takes precedence, handled below
if core.has_option_changed('CFOUR', 'CFOUR_OMP_NUM_THREADS') == True:
lenv['OMP_NUM_THREADS'] = str(core.get_option('CFOUR', 'CFOUR_OMP_NUM_THREADS'))
#print("""\n\n<<<<< RUNNING CFOUR ... >>>>>\n\n""")
# Call executable xcfour, directing cfour output to the psi4 output file
cfour_executable = kwargs['c4exec'] if 'c4exec' in kwargs else 'xcfour'
try:
retcode = subprocess.Popen([cfour_executable], bufsize=0, stdout=subprocess.PIPE, env=lenv)
except OSError as e:
sys.stderr.write('Program %s not found in path or execution failed: %s\n' % (cfour_executable, e.strerror))
message = ('Program %s not found in path or execution failed: %s\n' % (cfour_executable, e.strerror))
raise ValidationError(message)
c4out = ''
while True:
data = retcode.stdout.readline()
data = data.decode('utf-8')
if not data:
break
core.print_out(data)
c4out += data
internal_p4c4_info['output'] = c4out
c4files = {}
core.print_out('\n')
for item in ['GRD', 'FCMFINAL', 'DIPOL']:
try:
with open(psioh.get_default_path() + cfour_tmpdir + '/' + item, 'r') as handle:
c4files[item] = handle.read()
core.print_out(' CFOUR scratch file %s has been read\n' % (item))
core.print_out('%s\n' % c4files[item])
internal_p4c4_info[item.lower()] = c4files[item]
except IOError:
pass
core.print_out('\n')
if molecule.name() == 'blank_molecule_psi4_yo':
qcdbmolecule = None
else:
molecule.update_geometry()
qcdbmolecule = qcdb.Molecule(molecule.create_psi4_string_from_molecule())
qcdbmolecule.update_geometry()
# c4mol, if it exists, is dinky, just a clue to geometry of cfour results
psivar, c4grad, c4mol = qcdb.cfour.harvest(qcdbmolecule, c4out, **c4files)
# Absorb results into psi4 data structures
for key in psivar.keys():
core.set_variable(key.upper(), float(psivar[key]))
if qcdbmolecule is None and c4mol is not None:
molecule = geometry(c4mol.create_psi4_string_from_molecule(), name='blank_molecule_psi4_yo')
molecule.update_geometry()
# This case arises when no Molecule going into calc (cfour {} block) but want
# to know the orientation at which grad, properties, etc. are returned (c4mol).
# c4mol is dinky, w/o chg, mult, dummies and retains name
# blank_molecule_psi4_yo so as to not interfere with future cfour {} blocks
if c4grad is not None:
mat = core.Matrix.from_list(c4grad)
core.set_gradient(mat)
#print ' <<< [3] C4-GRD-GRAD >>>'
#mat.print()
# exit(1)
# # Things needed core.so module to do
# collect c4out string
# read GRD
# read FCMFINAL
# see if theres an active molecule
# # Things delegatable to qcdb
# parsing c4out
# reading GRD and FCMFINAL strings
# reconciling p4 and c4 molecules (orient)
# reconciling c4out and GRD and FCMFINAL results
# transforming frame of results back to p4
# # Things run_cfour needs to have back
# psivar
# qcdb.Molecule of c4?
# coordinates?
# gradient in p4 frame
# # Process the cfour output
# psivar, c4coord, c4grad = qcdb.cfour.cfour_harvest(c4out)
# for key in psivar.keys():
# core.set_variable(key.upper(), float(psivar[key]))
#
# # Awful Hack - Go Away TODO
# if c4grad:
# molecule = core.get_active_molecule()
# molecule.update_geometry()
#
# if molecule.name() == 'blank_molecule_psi4_yo':
# p4grad = c4grad
# p4coord = c4coord
# else:
# qcdbmolecule = qcdb.Molecule(molecule.create_psi4_string_from_molecule())
# #p4grad = qcdbmolecule.deorient_array_from_cfour(c4coord, c4grad)
# #p4coord = qcdbmolecule.deorient_array_from_cfour(c4coord, c4coord)
#
# with open(psioh.get_default_path() + cfour_tmpdir + '/GRD', 'r') as cfour_grdfile:
# c4outgrd = cfour_grdfile.read()
# print('GRD\n',c4outgrd)
# c4coordGRD, c4gradGRD = qcdb.cfour.cfour_harvest_files(qcdbmolecule, grd=c4outgrd)
#
# p4mat = core.Matrix.from_list(p4grad)
# core.set_gradient(p4mat)
# print(' <<< P4 PSIVAR >>>')
# for item in psivar:
# print(' %30s %16.8f' % (item, psivar[item]))
#print(' <<< P4 COORD >>>')
#for item in p4coord:
# print(' %16.8f %16.8f %16.8f' % (item[0], item[1], item[2]))
# print(' <<< P4 GRAD >>>')
# for item in c4grad:
# print(' %16.8f %16.8f %16.8f' % (item[0], item[1], item[2]))
# Clean up cfour scratch directory unless user instructs otherwise
keep = yes.match(str(kwargs['keep'])) if 'keep' in kwargs else False
os.chdir('..')
try:
if keep or ('path' in kwargs):
core.print_out('\n CFOUR scratch files have been kept in %s\n' % (psioh.get_default_path() + cfour_tmpdir))
else:
shutil.rmtree(cfour_tmpdir)
except OSError as e:
print('Unable to remove CFOUR temporary directory %s' % e, file=sys.stderr)
exit(1)
# Return to submission directory and reopen output file
os.chdir(current_directory)
core.print_out('\n')
p4util.banner(' Cfour %s %s Results ' % (name.lower(), calledby.capitalize()))
core.print_variables()
if c4grad is not None:
core.get_gradient().print_out()
core.print_out('\n')
p4util.banner(' Cfour %s %s Results ' % (name.lower(), calledby.capitalize()))
core.print_variables()
if c4grad is not None:
core.get_gradient().print_out()
# Quit if Cfour threw error
if 'CFOUR ERROR CODE' in core.variables():
raise ValidationError("""Cfour exited abnormally.""")
P4C4_INFO.clear()
P4C4_INFO.update(internal_p4c4_info)
optstash.restore()
# new skeleton wavefunction w/mol, highest-SCF basis (just to choose one), & not energy
# Feb 2017 hack. Could get proper basis in skel wfn even if not through p4 basis kw
gobas = core.get_global_option('BASIS') if core.get_global_option('BASIS') else 'sto-3g'
basis = core.BasisSet.build(molecule, "ORBITAL", gobas)
if basis.has_ECP():
raise ValidationError("""ECPs not hooked up for Cfour""")
wfn = core.Wavefunction(molecule, basis)
optstash.restore()
if dertype == 0:
finalquantity = psivar['CURRENT ENERGY']
elif dertype == 1:
finalquantity = core.get_gradient()
wfn.set_gradient(finalquantity)
if finalquantity.rows(0) < 20:
core.print_out('CURRENT GRADIENT')
finalquantity.print_out()
elif dertype == 2:
pass
#finalquantity = finalhessian
#wfn.set_hessian(finalquantity)
#if finalquantity.rows(0) < 20:
# core.print_out('CURRENT HESSIAN')
# finalquantity.print_out()
return wfn
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 p4util.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
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)
core.print_out(instructions)
# Loop through chemical systems
ERGT = {}
ERXN = {}
VRGT = {}
VRXN = {}
for rgt in HSYS:
VRGT[rgt] = {}
core.print_out('\n')
p4util.banner(' Database {} Computation: Reagent {} \n {}'.format(
db_name, rgt, TAGL[rgt]))
core.print_out('\n')
molecule = core.Molecule.from_dict(GEOS[rgt].to_dict())
molecule.set_name(rgt)
molecule.update_geometry()
if symmetry_override:
molecule.reset_point_group('c1')
molecule.fix_orientation(True)
molecule.fix_com(True)
molecule.update_geometry()
if (openshell_override) and (molecule.multiplicity() != 1):
if user_reference == 'RHF':
core.set_global_option('REFERENCE', 'UHF')
elif user_reference == 'RKS':
core.set_global_option('REFERENCE', 'UKS')
core.set_global_option(
'WRITER_FILE_LABEL', user_writer_file_label +
('' if user_writer_file_label == '' else '-') + rgt)
if allowoptexceeded:
try:
ERGT[rgt] = func(molecule=molecule, **kwargs)
except ConvergenceError:
core.print_out(f"Optimization exceeded cycles for {rgt}")
ERGT[rgt] = 0.0
else:
ERGT[rgt] = func(molecule=molecule, **kwargs)
core.print_variables()
core.print_out(" Database Contributions Map:\n {}\n".format('-' *
75))
for rxn in HRXN:
db_rxn = dbse + '-' + str(rxn)
if rgt in ACTV[db_rxn]:
core.print_out(
' reagent {} contributes by {:.4f} to reaction {}\n'.
format(rgt, RXNM[db_rxn][rgt], db_rxn))
core.print_out('\n')
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()
# 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 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 p4util.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
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)
core.print_out(instructions)
# Loop through chemical systems
ERGT = {}
ERXN = {}
VRGT = {}
VRXN = {}
for rgt in HSYS:
VRGT[rgt] = {}
core.print_out('\n')
p4util.banner(' Database {} Computation: Reagent {} \n {}'.format(db_name, rgt, TAGL[rgt]))
core.print_out('\n')
molecule = core.Molecule.from_dict(GEOS[rgt].to_dict())
molecule.set_name(rgt)
molecule.update_geometry()
if symmetry_override:
molecule.reset_point_group('c1')
molecule.fix_orientation(True)
molecule.fix_com(True)
molecule.update_geometry()
if (openshell_override) and (molecule.multiplicity() != 1):
if user_reference == 'RHF':
core.set_global_option('REFERENCE', 'UHF')
elif user_reference == 'RKS':
core.set_global_option('REFERENCE', 'UKS')
core.set_global_option('WRITER_FILE_LABEL', user_writer_file_label + ('' if user_writer_file_label == '' else '-') + rgt)
if allowoptexceeded:
try:
ERGT[rgt] = func(molecule=molecule, **kwargs)
except ConvergenceError:
core.print_out(f"Optimization exceeded cycles for {rgt}")
ERGT[rgt] = 0.0
else:
ERGT[rgt] = func(molecule=molecule, **kwargs)
core.print_variables()
core.print_out(" Database Contributions Map:\n {}\n".format('-' * 75))
for rxn in HRXN:
db_rxn = dbse + '-' + str(rxn)
if rgt in ACTV[db_rxn]:
core.print_out(' reagent {} contributes by {:.4f} to reaction {}\n'.format(rgt, RXNM[db_rxn][rgt], db_rxn))
core.print_out('\n')
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()
# 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
