def dft_set_reference_local(name):
"""
Figures out the correct DFT reference to set locally
"""
optstash = p4util.OptionsState(['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'REFERENCE'], ['SCF', 'SCF_TYPE'],
['DF_BASIS_MP2'], ['DFMP2', 'MP2_OS_SCALE'],
['DFMP2', 'MP2_SS_SCALE'])
# Alter default algorithm
if not psi4.has_option_changed('SCF', 'SCF_TYPE'):
psi4.set_local_option('SCF', 'SCF_TYPE', 'DF')
psi4.set_local_option('SCF', 'DFT_FUNCTIONAL', name)
user_ref = psi4.get_option('SCF', 'REFERENCE')
if (user_ref == 'RHF'):
psi4.set_local_option('SCF', 'REFERENCE', 'RKS')
elif (user_ref == 'UHF'):
psi4.set_local_option('SCF', 'REFERENCE', 'UKS')
elif (user_ref == 'ROHF'):
raise ValidationError('ROHF reference for DFT is not available.')
elif (user_ref == 'CUHF'):
raise ValidationError('CUHF reference for DFT is not available.')
return optstash
def scf_set_reference_local(name):
"""
Figures out the correct SCF reference to set locally
"""
optstash = p4util.OptionsState(['SCF', 'DFT_FUNCTIONAL'],
['SCF', 'SCF_TYPE'], ['SCF', 'REFERENCE'])
# Alter default algorithm
if not psi4.has_option_changed('SCF', 'SCF_TYPE'):
psi4.set_local_option('SCF', 'SCF_TYPE', 'DF')
if name == 'hf':
if psi4.get_option('SCF', 'REFERENCE') == 'RKS':
psi4.set_local_option('SCF', 'REFERENCE', 'RHF')
elif psi4.get_option('SCF', 'REFERENCE') == 'UKS':
psi4.set_local_option('SCF', 'REFERENCE', 'UHF')
elif name == 'scf':
if psi4.get_option('SCF', 'REFERENCE') == 'RKS':
if (len(psi4.get_option(
'SCF', 'DFT_FUNCTIONAL')) > 0) or psi4.get_option(
'SCF', 'DFT_CUSTOM_FUNCTIONAL') is not None:
pass
else:
psi4.set_local_option('SCF', 'REFERENCE', 'RHF')
elif psi4.get_option('SCF', 'REFERENCE') == 'UKS':
if (len(psi4.get_option(
'SCF', 'DFT_FUNCTIONAL')) > 0) or psi4.get_option(
'SCF', 'DFT_CUSTOM_FUNCTIONAL') is not None:
pass
else:
psi4.set_local_option('SCF', 'REFERENCE', 'UHF')
return optstash
def run_v2rdm_casscf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
v2rdm_casscf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('v2rdm_casscf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
optstash = p4util.OptionsState(['SCF', 'DF_INTS_IO'])
psi4.set_local_option('SCF', 'DF_INTS_IO', 'SAVE')
# Your plugin's psi4 run sequence goes here
scf_wfn = scf_helper(name, **kwargs)
# if restarting from a checkpoint file, this file
# needs to be in scratch with the correct name
filename = psi4.get_option("V2RDM_CASSCF", "RESTART_FROM_CHECKPOINT_FILE")
# todo PSIF_V2RDM_CHECKPOINT should be definied in psifiles.h
if (filename != ""):
molname = psi4.wavefunction().molecule().name()
p4util.copy_file_to_scratch(filename, 'psi', molname, 269, False)
returnvalue = psi4.plugin('v2rdm_casscf.so', scf_wfn)
#psi4.set_variable('CURRENT ENERGY', returnvalue)
return psi4.get_variable('CURRENT ENERGY')
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 = {}
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 = psi4.IOManager.shared_object()
psio = psi4.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(random.randint(0, 99999))
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') + \
':' + psi4.Process.environment["PSIDATADIR"] + '/basis' + \
':' + psi4.psi_top_srcdir() + '/share/basis',
'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['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
psi4.print_out("\n GENBAS loaded from %s\n" % (genbas_path))
psi4.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.
"""
psi4.print_out(message)
psi4.print_out(' Search path that was tried:\n')
psi4.print_out(lenv['PATH'].replace(':', ', '))
# Generate the ZMAT input file in scratch
if 'path' in kwargs and os.path.isfile('ZMAT'):
psi4.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))
internal_p4c4_info['zmat'] = open('ZMAT', 'r').read()
#psi4.print_out('\n====== Begin ZMAT input for CFOUR ======\n')
#psi4.print_out(open('ZMAT', 'r').read())
#psi4.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'))
psi4.print_out(' GENBAS loaded from kwargs string\n')
# Close psi4 output file and reopen with filehandle
print('output in', current_directory + '/' + psi4.outfile_name())
psi4.close_outfile()
pathfill = '' if os.path.isabs(
psi4.outfile_name()) else current_directory + os.path.sep
p4out = open(pathfill + psi4.outfile_name(), 'a')
# Handle user's OMP_NUM_THREADS and CFOUR_OMP_NUM_THREADS
omp_num_threads_found = 'OMP_NUM_THREADS' in os.environ
if omp_num_threads_found == True:
omp_num_threads_user = os.environ['OMP_NUM_THREADS']
if psi4.has_option_changed('CFOUR', 'CFOUR_OMP_NUM_THREADS') == True:
os.environ['OMP_NUM_THREADS'] = str(
psi4.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))
p4out.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()
if not data:
break
if psi4.outfile_name() == 'stdout':
sys.stdout.write(data)
else:
p4out.write(data)
p4out.flush()
c4out += data
internal_p4c4_info['output'] = c4out
# Restore user's OMP_NUM_THREADS
if omp_num_threads_found == True:
if psi4.has_option_changed('CFOUR', 'CFOUR_OMP_NUM_THREADS') == True:
os.environ['OMP_NUM_THREADS'] = omp_num_threads_user
c4files = {}
p4out.write('\n')
for item in ['GRD', 'FCMFINAL', 'DIPOL']:
try:
with open(psioh.get_default_path() + cfour_tmpdir + '/' + item,
'r') as handle:
c4files[item] = handle.read()
p4out.write(' CFOUR scratch file %s has been read\n' % (item))
p4out.write('%s\n' % c4files[item])
internal_p4c4_info[item.lower()] = c4files[item]
except IOError:
pass
p4out.write('\n')
molecule = psi4.get_active_molecule()
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():
psi4.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:
mat = psi4.Matrix(len(c4grad), 3)
mat.set(c4grad)
psi4.set_gradient(mat)
#print ' <<< [3] C4-GRD-GRAD >>>'
#mat.print()
# exit(1)
# # Things needed psi4.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():
# psi4.set_variable(key.upper(), float(psivar[key]))
#
# # Awful Hack - Go Away TODO
# if c4grad:
# molecule = psi4.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 = psi4.Matrix(len(p4grad), 3)
# p4mat.set(p4grad)
# psi4.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):
p4out.write('\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)
p4out.close()
psi4.reopen_outfile()
psi4.print_out('\n')
p4util.banner(' Cfour %s %s Results ' %
(name.lower(), calledby.capitalize()))
psi4.print_variables()
if c4grad:
psi4.get_gradient().print_out()
psi4.print_out('\n')
p4util.banner(' Cfour %s %s Results ' %
(name.lower(), calledby.capitalize()))
psi4.print_variables()
if c4grad:
psi4.get_gradient().print_out()
# Quit if Cfour threw error
if psi4.get_variable('CFOUR ERROR CODE'):
raise ValidationError("""Cfour exited abnormally.""")
P4C4_INFO.clear()
P4C4_INFO.update(internal_p4c4_info)
optstash.restore()
def run_gaussian_2(name, **kwargs):
# throw an exception for open-shells
if (psi4.get_option('SCF', 'REFERENCE') != 'RHF'):
raise ValidationError("""g2 computations require "reference rhf".""")
# stash user options:
optstash = p4util.OptionsState(['FNOCC', 'COMPUTE_TRIPLES'],
['FNOCC', 'COMPUTE_MP4_TRIPLES'],
['FREEZE_CORE'], ['MP2_TYPE'],
['SCF', 'SCF_TYPE'])
# override default scf_type
psi4.set_local_option('SCF', 'SCF_TYPE', 'PK')
# optimize geometry at scf level
psi4.clean()
psi4.set_global_option('BASIS', "6-31G(D)")
driver.optimize('scf')
psi4.clean()
# scf frequencies for zpe
# NOTE This line should not be needed, but without it there's a seg fault
scf_e, ref = driver.frequency('scf', return_wfn=True)
# thermodynamic properties
du = psi4.get_variable('INTERNAL ENERGY CORRECTION')
dh = psi4.get_variable('ENTHALPY CORRECTION')
dg = psi4.get_variable('GIBBS FREE ENERGY CORRECTION')
freqs = ref.frequencies()
nfreq = freqs.dim(0)
freqsum = 0.0
for i in range(0, nfreq):
freqsum += freqs.get(i)
zpe = freqsum / p4const.psi_hartree2wavenumbers * 0.8929 * 0.5
psi4.clean()
# optimize geometry at mp2 (no frozen core) level
# note: freeze_core isn't an option in MP2
psi4.set_global_option('FREEZE_CORE', "FALSE")
psi4.set_global_option('MP2_TYPE', 'CONV')
driver.optimize('mp2')
psi4.clean()
# qcisd(t)
psi4.set_local_option('FNOCC', 'COMPUTE_MP4_TRIPLES', "TRUE")
psi4.set_global_option('FREEZE_CORE', "TRUE")
psi4.set_global_option('BASIS', "6-311G(D_P)")
ref = driver.proc.run_fnocc('qcisd(t)', return_wfn=True, **kwargs)
# HLC: high-level correction based on number of valence electrons
nirrep = ref.nirrep()
frzcpi = ref.frzcpi()
nfzc = 0
for i in range(0, nirrep):
nfzc += frzcpi[i]
nalpha = ref.nalpha() - nfzc
nbeta = ref.nbeta() - nfzc
# hlc of gaussian-2
hlc = -0.00481 * nalpha - 0.00019 * nbeta
# hlc of gaussian-1
hlc1 = -0.00614 * nalpha
eqci_6311gdp = psi4.get_variable("QCISD(T) TOTAL ENERGY")
emp4_6311gd = psi4.get_variable("MP4 TOTAL ENERGY")
emp2_6311gd = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
# correction for diffuse functions
psi4.set_global_option('BASIS', "6-311+G(D_P)")
driver.energy('mp4')
emp4_6311pg_dp = psi4.get_variable("MP4 TOTAL ENERGY")
emp2_6311pg_dp = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
# correction for polarization functions
psi4.set_global_option('BASIS', "6-311G(2DF_P)")
driver.energy('mp4')
emp4_6311g2dfp = psi4.get_variable("MP4 TOTAL ENERGY")
emp2_6311g2dfp = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
# big basis mp2
psi4.set_global_option('BASIS', "6-311+G(3DF_2P)")
#run_fnocc('_mp2',**kwargs)
driver.energy('mp2')
emp2_big = psi4.get_variable("MP2 TOTAL ENERGY")
psi4.clean()
eqci = eqci_6311gdp
e_delta_g2 = emp2_big + emp2_6311gd - emp2_6311g2dfp - emp2_6311pg_dp
e_plus = emp4_6311pg_dp - emp4_6311gd
e_2df = emp4_6311g2dfp - emp4_6311gd
eg2 = eqci + e_delta_g2 + e_plus + e_2df
eg2_mp2_0k = eqci + (emp2_big - emp2_6311gd) + hlc + zpe
psi4.print_out('\n')
psi4.print_out(' ==> G1/G2 Energy Components <==\n')
psi4.print_out('\n')
psi4.print_out(' QCISD(T): %20.12lf\n' % eqci)
psi4.print_out(' E(Delta): %20.12lf\n' % e_delta_g2)
psi4.print_out(' E(2DF): %20.12lf\n' % e_2df)
psi4.print_out(' E(+): %20.12lf\n' % e_plus)
psi4.print_out(' E(G1 HLC): %20.12lf\n' % hlc1)
psi4.print_out(' E(G2 HLC): %20.12lf\n' % hlc)
psi4.print_out(' E(ZPE): %20.12lf\n' % zpe)
psi4.print_out('\n')
psi4.print_out(' ==> 0 Kelvin Results <==\n')
psi4.print_out('\n')
eg2_0k = eg2 + zpe + hlc
psi4.print_out(' G1: %20.12lf\n' %
(eqci + e_plus + e_2df + hlc1 + zpe))
psi4.print_out(' G2(MP2): %20.12lf\n' % eg2_mp2_0k)
psi4.print_out(' G2: %20.12lf\n' % eg2_0k)
psi4.set_variable("G1 TOTAL ENERGY", eqci + e_plus + e_2df + hlc1 + zpe)
psi4.set_variable("G2 TOTAL ENERGY", eg2_0k)
psi4.set_variable("G2(MP2) TOTAL ENERGY", eg2_mp2_0k)
psi4.print_out('\n')
T = psi4.get_global_option('T')
psi4.print_out(' ==> %3.0lf Kelvin Results <==\n' % T)
psi4.print_out('\n')
internal_energy = eg2_mp2_0k + du - zpe / 0.8929
enthalpy = eg2_mp2_0k + dh - zpe / 0.8929
gibbs = eg2_mp2_0k + dg - zpe / 0.8929
psi4.print_out(' G2(MP2) energy: %20.12lf\n' % internal_energy)
psi4.print_out(' G2(MP2) enthalpy: %20.12lf\n' % enthalpy)
psi4.print_out(' G2(MP2) free energy: %20.12lf\n' % gibbs)
psi4.print_out('\n')
psi4.set_variable("G2(MP2) INTERNAL ENERGY", internal_energy)
psi4.set_variable("G2(MP2) ENTHALPY", enthalpy)
psi4.set_variable("G2(MP2) FREE ENERGY", gibbs)
internal_energy = eg2_0k + du - zpe / 0.8929
enthalpy = eg2_0k + dh - zpe / 0.8929
gibbs = eg2_0k + dg - zpe / 0.8929
psi4.print_out(' G2 energy: %20.12lf\n' % internal_energy)
psi4.print_out(' G2 enthalpy: %20.12lf\n' % enthalpy)
psi4.print_out(' G2 free energy: %20.12lf\n' % gibbs)
psi4.set_variable("CURRENT ENERGY", eg2_0k)
psi4.set_variable("G2 INTERNAL ENERGY", internal_energy)
psi4.set_variable("G2 ENTHALPY", enthalpy)
psi4.set_variable("G2 FREE ENERGY", gibbs)
psi4.clean()
optstash.restore()
# return 0K g2 results
return eg2_0k
def _set_convergence_criterion(ptype,
method_name,
scf_Ec,
pscf_Ec,
scf_Dc,
pscf_Dc,
gen_Ec,
verbose=1):
r"""
This function will set local SCF and global energy convergence criterion
to the defaults listed at:
http://www.psicode.org/psi4manual/master/scf.html#convergence-and-
algorithm-defaults. SCF will be converged more tightly if a post-SCF
method is select (pscf_Ec, and pscf_Dc) else the looser (scf_Ec, and
scf_Dc convergence criterion will be used).
ptype - Procedure type (energy, gradient, etc). Nearly always test on
procedures['energy'] since that's guaranteed to exist for a method.
method_name - Name of the method
scf_Ec - E convergence criterion for scf target method
pscf_Ec - E convergence criterion for scf of post-scf target method
scf_Dc - D convergence criterion for scf target method
pscf_Dc - D convergence criterion for scf of post-scf target method
gen_Ec - E convergence criterion for post-scf target method
"""
optstash = p4util.OptionsState(['SCF', 'E_CONVERGENCE'],
['SCF', 'D_CONVERGENCE'], ['E_CONVERGENCE'])
# Kind of want to move this out of here
_method_exists(ptype, method_name)
if verbose >= 2:
print(' Setting convergence', end=' ')
# Set method-dependent scf convergence criteria, check against energy routines
if not core.has_option_changed('SCF', 'E_CONVERGENCE'):
if procedures['energy'][method_name] in [proc.run_scf, proc.run_dft]:
core.set_local_option('SCF', 'E_CONVERGENCE', scf_Ec)
if verbose >= 2:
print(scf_Ec, end=' ')
else:
core.set_local_option('SCF', 'E_CONVERGENCE', pscf_Ec)
if verbose >= 2:
print(pscf_Ec, end=' ')
else:
if verbose >= 2:
print('CUSTOM', core.get_option('SCF', 'E_CONVERGENCE'), end=' ')
if not core.has_option_changed('SCF', 'D_CONVERGENCE'):
if procedures['energy'][method_name] in [proc.run_scf, proc.run_dft]:
core.set_local_option('SCF', 'D_CONVERGENCE', scf_Dc)
if verbose >= 2:
print(scf_Dc, end=' ')
else:
core.set_local_option('SCF', 'D_CONVERGENCE', pscf_Dc)
if verbose >= 2:
print(pscf_Dc, end=' ')
else:
if verbose >= 2:
print('CUSTOM', core.get_option('SCF', 'D_CONVERGENCE'), end=' ')
# Set post-scf convergence criteria (global will cover all correlated modules)
if not core.has_global_option_changed('E_CONVERGENCE'):
if procedures['energy'][method_name] not in [
proc.run_scf, proc.run_dft
]:
core.set_global_option('E_CONVERGENCE', gen_Ec)
if verbose >= 2:
print(gen_Ec, end=' ')
else:
if procedures['energy'][method_name] not in [
proc.run_scf, proc.run_dft
]:
if verbose >= 2:
print('CUSTOM',
core.get_global_option('E_CONVERGENCE'),
end=' ')
if verbose >= 2:
print('')
return optstash
