def write_input(self, atoms, properties=None, system_changes=None):
FileIOCalculator.write_input(self, atoms, properties, system_changes)
p = self.parameters
p.initial_magmoms = atoms.get_initial_magnetic_moments().tolist()
p.write(self.label + '.ase')
del p['initial_magmoms']
f = open(self.label + '.nw', 'w')
if p.charge is not None:
f.write('charge %s\n' % p.charge)
write_nwchem(f, atoms, p.geometry)
f.write('start\n')
if p.basispar is not None:
basispar = 'basis ' + p.basispar
else:
basispar = 'basis'
def format_basis_set(string, tag=basispar):
formatted = tag + '\n'
lines = string.split('\n')
if len(lines) > 1:
formatted += string
else:
formatted += ' * library ' + string
return formatted + '\nend\n'
basis = format_basis_set(p.basis)
if p.ecp is not None:
basis += format_basis_set(p.ecp, 'ecp')
if p.so is not None:
basis += format_basis_set(p.so, 'so')
f.write(basis)
if p.xc == 'RHF':
task = 'scf'
elif p.xc == 'MP2':
task = 'mp2'
else:
if p.spinorbit:
task = 'sodft'
elif p.tddft:
task = 'tddft'
else:
task = 'dft'
xc = {'LDA': 'slater pw91lda',
'PBE': 'xpbe96 cpbe96',
'revPBE': 'revpbe cpbe96',
'RPBE': 'rpbe cpbe96',
'CAM-B3LYP': 'xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00'}.get(p.xc, p.xc)
if p.tddft:
f.write('\n' + 'dft' + '\n')
else:
f.write('\n' + task + '\n')
f.write(' xc ' + xc + '\n')
if p.xc == 'CAM-B3LYP':
f.write(' cam 0.33 cam_alpha 0.19 cam_beta 0.46\n')
f.write(' direct\n')
for key in p.convergence:
if p.convergence[key] is not None:
if key == 'lshift':
if p.convergence[key] <= 0.0:
f.write(' convergence nolevelshifting\n')
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key] / Hartree))
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key]))
if p.smearing is not None:
assert p.smearing[0].lower() == 'gaussian', p.smearing
f.write(' smear %s\n' % (p.smearing[1] / Hartree))
if 'mult' not in p:
# Obtain multiplicity from magnetic momenta:
tot_magmom = atoms.get_initial_magnetic_moments().sum()
if tot_magmom < 0:
mult = tot_magmom - 1 # fill minority bands
else:
mult = tot_magmom + 1
else:
mult = p.mult
if mult != int(mult):
raise RuntimeError('Noninteger multiplicity not possible. ' +
'Check initial magnetic moments.')
f.write(' mult %d\n' % mult)
if p.odft:
f.write(' odft\n') # open shell aka spin polarized dft
for key in sorted(p.keys()):
if key in ['charge', 'geometry', 'basis', 'basispar', 'ecp',
'so', 'xc', 'spinorbit', 'convergence', 'smearing',
'raw', 'mult', 'task', 'odft', 'tddft']:
continue
f.write(u" {0} {1}\n".format(key, p[key]))
f.write('end\n')
if p.raw:
f.write(p.raw + '\n')
f.write('\ntask ' + task + ' ' + p.task + '\n')
f.close()
def write_input(self, atoms, properties=None, system_changes=None):
FileIOCalculator.write_input(self, atoms, properties, system_changes)
p = self.parameters
p.initial_magmoms = atoms.get_initial_magnetic_moments().tolist()
p.write(self.label + '.ase')
del p['initial_magmoms']
f = open(self.label + '.nw', 'w')
if p.charge is not None:
f.write('charge %s\n' % p.charge)
write_nwchem(f, atoms, p.geometry)
f.write('start\n')
if p.scratch_dir is not None:
f.write('scratch_dir %s\n' % p.scratch_dir)
if p.permanent_dir is not None:
f.write('permanent_dir %s\n' % p.permanent_dir)
if p.mepgs is not None:
mepgs = 'mepgs\n'
if p.maxmep is not None:
mepgs += ' maxmep %i\n'%p.maxmep
if p.maxiter is not None:
mepgs += ' maxiter %i\n'%p.maxiter
if p.inhess is not None:
mepgs += ' inhess %i\n'%p.inhess
if p.xyz is not None:
if p.xyz:
mepgs += ' xyz\n'
if p.evib is not None:
mepgs += ' evib %f\n'%p.evib
if p.stride is not None:
mepgs += ' stride %f\n'%p.stride
if p.direction is not None:
mepgs += ' %s\n'%p.direction
mepgs += 'end\n'
f.write(mepgs)
if p.driver is not None:
driver = 'driver\n %s\n'%p.driver
if p.maxiter is not None:
driver += ' maxiter %i\n'%p.maxiter
if p.clear is not None:
if p.clear:
driver += ' clear\n'
if p.inhess is not None:
driver += ' inhess %i\n'%p.inhess
driver += 'end\n'
f.write(driver)
if p.basispar is not None:
basispar = 'basis ' + p.basispar
else:
basispar = 'basis'
if len(p.change) + len(p.fix) > 0:
f.write('geometry adjust\nzcoord\n')
for c in p.fix: #iterate the constraints
if len(c) == 2:
f.write(' bond {} constant\n'.format(' '.join(map(str,c))))
if len(c) == 3:
f.write(' angle {} constant\n'.format(' '.join(map(str,c))))
if len(c) == 4:
f.write(' torsion {} constant\n'.format(' '.join(map(str,c))))
for c in p.change: #iterate the constraints
if len(c) == 3:
f.write(' bond {} {} constant\n'.format(' '.join(map(str,c[:2])),c[2]))
if len(c) == 4:
f.write(' angle {} {} constant\n'.format(' '.join(map(str,c[:3])),c[3]))
if len(c) == 5:
f.write(' torsion {} {} constant\n'.format(' '.join(map(str,c[:4])),c[4]))
f.write('end\nend\n')
def format_basis_set(string, tag=basispar):
formatted = tag + '\n'
lines = string.split('\n')
if len(lines) > 1:
formatted += string
else:
formatted += ' * library ' + string
return formatted + '\nend\n'
basis = format_basis_set(p.basis)
if p.ecp is not None:
basis += format_basis_set(p.ecp, 'ecp')
if p.so is not None:
basis += format_basis_set(p.so, 'so')
f.write(basis)
if p.xc == 'RHF':
task = 'scf'
elif p.xc == 'MP2':
task = 'mp2'
else:
if p.spinorbit:
task = 'sodft'
else:
task = 'dft'
xc = {'LDA': 'slater pw91lda',
'PBE': 'xpbe96 cpbe96',
'revPBE': 'revpbe cpbe96',
'RPBE': 'rpbe cpbe96'}.get(p.xc, p.xc)
f.write('\n' + task + '\n')
f.write(' xc ' + xc + '\n')
for key in p.convergence:
if p.convergence[key] is not None:
if key == 'lshift':
if p.convergence[key] <= 0.0:
f.write(' convergence nolevelshifting\n')
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key] / Hartree))
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key]))
if p.smearing is not None:
assert p.smearing[0].lower() == 'gaussian', p.smearing
f.write(' smear %s\n' % (p.smearing[1] / Hartree))
if 'mult' not in p:
# Obtain multiplicity from magnetic momenta:
tot_magmom = atoms.get_initial_magnetic_moments().sum()
if tot_magmom < 0:
mult = tot_magmom - 1 # fill minority bands
else:
mult = tot_magmom + 1
else:
mult = p.mult
if mult != int(mult):
raise RuntimeError('Noninteger multiplicity not possible. ' +
'Check initial magnetic moments.')
f.write(' mult %d\n' % mult)
if p.odft:
f.write(' odft\n') # open shell aka spin polarized dft
for key in sorted(p.keys()):
if key in ['charge', 'geometry', 'basis', 'basispar', 'ecp',
'so', 'xc', 'spinorbit', 'convergence', 'smearing',
'raw', 'mult', 'task', 'odft','scratch_dir',
'permanent_dir', 'change','fix','release',
'driver','maxiter', 'maxmep','clear','inhess',
'xyz','evib','stride', 'direction', 'mepgs']:
continue
f.write(u" {0} {1}\n".format(key, p[key]))
f.write('end\n')
if p.raw:
f.write(p.raw + '\n')
f.write('\ntask ' + task + ' ' + p.task + '\n')
f.close()
def write_input(self, atoms, properties=None, system_changes=None):
FileIOCalculator.write_input(self, atoms, properties, system_changes)
p = self.parameters
p.initial_magmoms = atoms.get_initial_magnetic_moments().tolist()
p.write(self.label + '.ase')
del p['initial_magmoms']
f = open(self.label + '.nw', 'w')
if p.charge is not None:
f.write('charge %s\n' % p.charge)
write_nwchem(f, atoms, p.geometry)
f.write('start\n')
if p.basispar is not None:
basispar = 'basis ' + p.basispar
else:
basispar = 'basis'
def format_basis_set(string, tag=basispar):
formatted = tag + '\n'
lines = string.split('\n')
if len(lines) > 1:
formatted += string
else:
formatted += ' * library ' + string
return formatted + '\nend\n'
basis = format_basis_set(p.basis)
if p.ecp is not None:
basis += format_basis_set(p.ecp, 'ecp')
if p.so is not None:
basis += format_basis_set(p.so, 'so')
f.write(basis)
if p.xc == 'RHF':
task = 'scf'
elif p.xc == 'MP2':
task = 'mp2'
else:
if p.spinorbit:
task = 'sodft'
else:
task = 'dft'
xc = {'LDA': 'slater pw91lda',
'PBE': 'xpbe96 cpbe96',
'revPBE': 'revpbe cpbe96',
'RPBE': 'rpbe cpbe96'}.get(p.xc, p.xc)
f.write('\n' + task + '\n')
f.write(' xc ' + xc + '\n')
for key in p.convergence:
if p.convergence[key] is not None:
if key == 'lshift':
if p.convergence[key] <= 0.0:
f.write(' convergence nolevelshifting\n')
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key] / Hartree))
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key]))
if p.smearing is not None:
assert p.smearing[0].lower() == 'gaussian', p.smearing
f.write(' smear %s\n' % (p.smearing[1] / Hartree))
if 'mult' not in p:
# Obtain multiplicity from magnetic momenta:
tot_magmom = atoms.get_initial_magnetic_moments().sum()
if tot_magmom < 0:
mult = tot_magmom - 1 # fill minority bands
else:
mult = tot_magmom + 1
else:
mult = p.mult
if mult != int(mult):
raise RuntimeError('Noninteger multiplicity not possible. ' +
'Check initial magnetic moments.')
f.write(' mult %d\n' % mult)
if p.odft:
f.write(' odft\n') # open shell aka spin polarized dft
for key in sorted(p.keys()):
if key in ['charge', 'geometry', 'basis', 'basispar', 'ecp',
'so', 'xc', 'spinorbit', 'convergence', 'smearing',
'raw', 'mult', 'task', 'odft']:
continue
f.write(u" {0} {1}\n".format(key, p[key]))
f.write('end\n')
if p.raw:
f.write(p.raw + '\n')
f.write('\ntask ' + task + ' ' + p.task + '\n')
f.close()
def get_potential_energy(self, atoms):
# update atoms
self.set_atoms(atoms)
# if update of energy is neccessary
if self.energy is None or self.forces is None:
# write input file
f = open(self.label + '.nw', 'w')
if self.charge is not None:
f.write('charge ' + str(self.charge) + '\n')
write_nwchem(f, atoms, self.geometry)
def format_basis_set(string, tag=self.basispar):
formatted = tag + '\n'
lines = string.split('\n')
if len(lines) > 1:
formatted += string
else:
formatted += ' * library ' + string + '\n'
return formatted + 'end\n'
basis = format_basis_set(self.basis)
if self.ecp is not None:
basis += format_basis_set(self.ecp, 'ecp')
if self.so is not None:
basis += format_basis_set(self.so, 'so')
f.write(basis)
if self.xc == 'RHF':
task = 'scf'
else:
if self.spinorbit:
task = 'sodft'
else:
task = 'dft'
nwchem_xc_map = {
'LDA': 'slater pw91lda',
'PBE': 'xpbe96 cpbe96',
}
if self.xc in nwchem_xc_map:
xc = nwchem_xc_map[self.xc]
else:
xc = self.xc
f.write('\n' + task + '\n')
f.write(' mult ' + str(self.multiplicity) + '\n')
f.write(' xc ' + xc + '\n')
f.write(' iterations ' + str(self.maxiter) + '\n')
for key in self.convergence:
if key == 'lshift':
if self.convergence[key] is not None:
if not (self.convergence[key] > 0.0):
f.write(' convergence nolevelshifting\n')
else:
f.write(' convergence ' + key + ' ' +
str(self.convergence[key] / Hartree) +
'\n')
else:
if self.convergence[key] is not None:
f.write(' convergence ' + key + ' ' +
str(self.convergence[key]) + '\n')
if self.smear is not None:
f.write(' smear ' + str(self.smear) + '\n')
if self.grid is not None:
f.write(' grid ' + str(self.grid) + '\n')
if self.tolerances is not None:
f.write(' tolerances ' + str(self.tolerances) + '\n')
if self.cgmin:
f.write(' cgmin\n')
if self.dftcontrol:
f.write(self.dftcontrol + '\n')
f.write('end\n')
if self.control:
f.write(self.control + '\n')
# f.write('\ntask ' + task + ' gradient\n')
f.write('\ntask ' + task + ' ' + self.task + '\n')
f.close()
# calculate energy
self.output = self.label + '.out'
self.run()
# read output
self.read_energy()
if self.task.find('gradient') > -1:
self.read_forces()
self.niter = self.read_number_of_iterations()
self.nelect = self.read_number_of_electrons()
self.nvector = self.read_number_of_bands()
self.magnetic_moment = self.read_magnetic_moment()
self.electronic_temperature = self.read_smear() * Hartree
self.dipole = self.read_dipole_moment()
else:
print 'taking old values (E)'
return self.energy * Hartree
def write_input(self, atoms, properties=None, system_changes=None):
FileIOCalculator.write_input(self, atoms, properties, system_changes)
p = self.parameters
p.magmoms = atoms.get_initial_magnetic_moments().tolist()
p.write(self.label + '.ase')
del p['magmoms']
f = open(self.label + '.nw', 'w')
if p.charge is not None:
f.write('charge %s\n' % p.charge)
write_nwchem(f, atoms, p.geometry)
f.write('start\n')
if p.basispar is not None:
basispar = 'basis ' + p.basispar
else:
basispar = 'basis'
def format_basis_set(string, tag=basispar):
formatted = tag + '\n'
lines = string.split('\n')
if len(lines) > 1:
formatted += string
else:
formatted += ' * library ' + string + '\n'
return formatted + 'end\n'
basis = format_basis_set(p.basis)
if p.ecp is not None:
basis += format_basis_set(p.ecp, 'ecp')
if p.so is not None:
basis += format_basis_set(p.so, 'so')
f.write(basis)
if p.xc == 'RHF':
task = 'scf'
elif p.xc == 'MP2':
task = 'mp2'
else:
if p.spinorbit:
task = 'sodft'
else:
task = 'dft'
xc = {
'LDA': 'slater pw91lda',
'PBE': 'xpbe96 cpbe96'
}.get(p.xc, p.xc)
f.write('\n' + task + '\n')
f.write(' xc ' + xc + '\n')
for key in p.convergence:
if p.convergence[key] is not None:
if key == 'lshift':
if p.convergence[key] <= 0.0:
f.write(' convergence nolevelshifting\n')
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key] / Hartree))
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key]))
if p.smearing is not None:
assert p.smearing[0].lower() == 'gaussian', p.smearing
f.write(' smear %s\n' % (p.smearing[1] / Hartree))
if 'mult' not in p:
# Obtain multiplicity from magnetic momenta:
mult = 1 + atoms.get_initial_magnetic_moments().sum()
else:
mult = p.mult
if mult != int(mult):
raise RuntimeError('Noninteger multiplicity not possible. ' +
'Check initial magnetic moments.')
f.write(' mult %d\n' % mult)
for key in sorted(p.keys()):
if key in [
'charge', 'geometry', 'basis', 'basispar', 'ecp', 'so',
'xc', 'spinorbit', 'convergence', 'smearing', 'raw',
'mult', 'task'
]:
continue
value = p[key]
f.write('%s %s\n' % (key, value))
f.write('end\n')
if p.raw:
f.write(p.raw + '\n')
f.write('\ntask ' + task + ' ' + p.task + '\n')
f.close()
def write_input(self, atoms, properties=None, system_changes=None):
FileIOCalculator.write_input(self, atoms, properties, system_changes)
p = self.parameters
p.magmoms = atoms.get_initial_magnetic_moments().tolist()
p.write(self.label + ".ase")
del p["magmoms"]
f = open(self.label + ".nw", "w")
if p.charge is not None:
f.write("charge %s\n" % p.charge)
write_nwchem(f, atoms, p.geometry)
f.write("start\n")
if p.basispar is not None:
basispar = "basis " + p.basispar
else:
basispar = "basis"
def format_basis_set(string, tag=basispar):
formatted = tag + "\n"
lines = string.split("\n")
if len(lines) > 1:
formatted += string
else:
formatted += " * library " + string + "\n"
return formatted + "end\n"
basis = format_basis_set(p.basis)
if p.ecp is not None:
basis += format_basis_set(p.ecp, "ecp")
if p.so is not None:
basis += format_basis_set(p.so, "so")
f.write(basis)
if p.xc == "RHF":
task = "scf"
else:
if p.spinorbit:
task = "sodft"
else:
task = "dft"
xc = {"LDA": "slater pw91lda", "PBE": "xpbe96 cpbe96"}.get(p.xc, p.xc)
f.write("\n" + task + "\n")
f.write(" xc " + xc + "\n")
for key in p.convergence:
if p.convergence[key] is not None:
if key == "lshift":
if p.convergence[key] <= 0.0:
f.write(" convergence nolevelshifting\n")
else:
f.write(" convergence %s %s\n" % (key, p.convergence[key] / Hartree))
else:
f.write(" convergence %s %s\n" % (key, p.convergence[key]))
if p.smearing is not None:
assert p.smearing[0].lower() == "gaussian"
f.write(" smear %s\n" % (p.smearing[1] / Hartree))
if "mult" not in p:
# Obtain multiplicity from magnetic momenta:
mult = 1 + atoms.get_initial_magnetic_moments().sum()
else:
mult = p.mult
if mult != int(mult):
raise RuntimeError("Noninteger multiplicity not possible. " + "Check initial magnetic moments.")
f.write(" mult %d\n" % mult)
for key in sorted(p.keys()):
if key in [
"charge",
"geometry",
"basis",
"basispar",
"ecp",
"so",
"xc",
"spinorbit",
"convergence",
"smearing",
"raw",
"mult",
"task",
]:
continue
value = p[key]
f.write("%s %s\n" % (key, value))
f.write("end\n")
if p.raw:
f.write(p.raw + "\n")
f.write("\ntask " + task + " " + p.task + "\n")
f.close()
def get_potential_energy(self, atoms):
# update atoms
self.set_atoms(atoms)
# if update of energy is neccessary
if self.energy is None or self.forces is None:
# write input file
f = open(self.label + '.nw', 'w')
if self.charge is not None:
f.write('charge ' + str(self.charge) + '\n')
write_nwchem(f, atoms, self.geometry)
def format_basis_set(string, tag=self.basispar):
formatted = tag + '\n'
lines = string.split('\n')
if len(lines) > 1:
formatted += string
else:
formatted += ' * library ' + string + '\n'
return formatted + 'end\n'
basis = format_basis_set(self.basis)
if self.ecp is not None:
basis += format_basis_set(self.ecp, 'ecp')
if self.so is not None:
basis += format_basis_set(self.so, 'so')
f.write(basis)
if self.xc == 'RHF':
task = 'scf'
else:
if self.spinorbit:
task = 'sodft'
else:
task = 'dft'
nwchem_xc_map = {
'LDA' : 'slater pw91lda',
'PBE' : 'xpbe96 cpbe96',
}
if self.xc in nwchem_xc_map:
xc = nwchem_xc_map[self.xc]
else:
xc = self.xc
f.write('\n' + task + '\n')
f.write(' mult ' + str(self.multiplicity) + '\n')
f.write(' xc ' + xc + '\n')
f.write(' iterations ' + str(self.maxiter) + '\n')
for key in self.convergence:
if key == 'lshift':
if self.convergence[key] is not None:
if not (self.convergence[key] > 0.0):
f.write(' convergence nolevelshifting\n')
else:
f.write(' convergence ' + key + ' ' +
str(self.convergence[key]/Hartree) + '\n')
else:
if self.convergence[key] is not None:
f.write(' convergence ' + key + ' ' +
str(self.convergence[key]) + '\n')
if self.smear is not None:
f.write(' smear ' + str(self.smear) + '\n')
if self.grid is not None:
f.write(' grid ' + str(self.grid) + '\n')
if self.tolerances is not None:
f.write(' tolerances ' + str(self.tolerances) + '\n')
if self.cgmin:
f.write(' cgmin\n')
if self.dftcontrol:
f.write(self.dftcontrol + '\n')
f.write('end\n')
if self.control:
f.write(self.control + '\n')
# f.write('\ntask ' + task + ' gradient\n')
f.write('\ntask ' + task + ' ' + self.task + '\n')
f.close()
# calculate energy
self.output = self.label + '.out'
self.run()
# read output
self.atoms = read_nwchem(self.output)
self.read_energy()
if self.task.find('gradient') > -1:
self.read_forces()
self.niter = self.read_number_of_iterations()
self.nelect = self.read_number_of_electrons()
self.nvector = self.read_number_of_bands()
self.magnetic_moment = self.read_magnetic_moment()
self.electronic_temperature = self.read_smear() * Hartree
self.dipole = self.read_dipole_moment()
else:
print 'taking old values (E)'
return self.energy * Hartree
def write_input(self, atoms, properties=None, system_changes=None):
FileIOCalculator.write_input(self, atoms, properties, system_changes)
p = self.parameters
p.initial_magmoms = atoms.get_initial_magnetic_moments().tolist()
p.write(self.label + '.ase')
del p['initial_magmoms']
f = open(self.label + '.nw', 'w')
if p.charge is not None:
f.write('charge %s\n' % p.charge)
#check here, we could give here only the list of atoms that are not bq's
#and write an additional file containing the bq's
write_nwchem(f, atoms, p.geometry)
f.write('start\n')
if p.basispar is not None:
basispar = 'basis ' + p.basispar
else:
if p.basis.find('cc-p') > -1:
basispar = 'basis "ao basis" spherical '
else:
basispar = 'basis'
def format_basis_set(string, tag=basispar):
formatted = tag + '\n'
lines = string.split('\n')
if len(lines) > 1:
formatted += string
else:
formatted += ' * library ' + string
return formatted + '\nend\n'
basis = format_basis_set(p.basis)
if p.ecp is not None:
basis += format_basis_set(p.ecp, 'ecp')
if p.so is not None:
basis += format_basis_set(p.so, 'so')
f.write(basis)
if p.xc == 'HF':
task = 'scf'
f.write('\nscf\n')
if 'mult' in p:
if p.mult > 1:
if p.wfn != 'ROHF' and p.wfn != 'UHF':
print 'now setting your wavefunction to unrestricted as you did not specify anything else'
self.parameters.wfn = 'UHF'
p.wfn = 'UHF'
f.write('\nnopen %i\n' %(p.mult-1))
f.write('\n%s\nend\n' %p.wfn)
else:
f.write('\nend\n')
elif p.xc == 'MP2':
task = 'mp2'
#FUDO| the whole thing depends on the basis set, i think (Dunning depends, Pople I don't know)
#FUDO| so we need to check that and also that it does not get set if parameters.corecol is True
f.write('\nmp2\nfreeze atomic\nend\n')
else:
if p.spinorbit:
task = 'sodft'
else:
task = 'dft'
xc = {'LDA': 'slater pw91lda',
'PBE': 'xpbe96 cpbe96',
'revPBE': 'revpbe cpbe96',
'RPBE': 'rpbe cpbe96'}.get(p.xc, p.xc)
f.write('\n' + task + '\n')
f.write(' xc ' + xc + '\n')
for key in p.convergence:
if p.convergence[key] is not None:
if key == 'lshift':
if p.convergence[key] <= 0.0:
f.write(' convergence nolevelshifting\n')
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key] / Hartree))
else:
f.write(' convergence %s %s\n' %
(key, p.convergence[key]))
if p.smearing is not None:
assert p.smearing[0].lower() == 'gaussian', p.smearing
f.write(' smear %s\n' % (p.smearing[1] / Hartree))
if 'mult' not in p:
# Obtain multiplicity from magnetic momenta:
#FUDO| how to handle if we have an open-shell system? Does not seem to work here...
tot_magmom = atoms.get_initial_magnetic_moments().sum()
if tot_magmom < 0:
mult = tot_magmom - 1 # fill minority bands
else:
mult = tot_magmom + 1
else:
mult = p.mult
if mult != int(mult):
raise RuntimeError('Noninteger multiplicity not possible. ' +
'Check initial magnetic moments.')
if 'mult' in p:
if p.mult > 1:
if p.wfn != 'ROHF' and p.wfn != 'UHF':
print 'now setting your wavefunction to unrestricted as you did not specify anything else'
self.parameters.wfn = 'UHF'
p.wfn = 'UHF'
f.write(' mult %i\n' %(mult))
if p.wfn == 'ROHF':
f.write(' rodft\n cgmin\n')
if p.odft:
f.write(' odft\n') # open shell aka spin polarized dft
for key in sorted(p.keys()):
if key in ['charge', 'geometry', 'basis', 'basispar', 'ecp',
'so', 'xc', 'spinorbit', 'convergence', 'smearing',
#FU| needed to add a key exception for bq, and charges...
'raw', 'mult', 'task', 'odft', 'bq', 'charges', 'wfn']:
#FU|
continue
f.write(u" {0} {1}\n".format(key, p[key]))
f.write('end\n')
#FU| with NWChem 6.3 both variants are equivalent, something was weird with a previous version
if p.bq is not None:
#f.write('\nbq\n load %s format 1 2 3 4\nend\n' %('.bq'))
#FUDO| this label splitting kinda sucks, but it seems to work right now if the whole thing
#FUDO| is run from (a) directory(ies) above
f.write('\nbq\n load %s format 1 2 3 4\nend\n' %(self.label.split('/')[-1] + '.bq'))
bqf = open(self.label + '.bq', 'w')
for q in p.bq:
bqf.write('%21.10f %21.10f %21.10f %21.10f\n' %(q[0], q[1], q[2], q[3]))
bqf.close()
#FU| careful in earlier NWChems this might be the wrong order:
#f.write('\nbq\n')
#for q in p.bq:
# f.write('%21.10f %21.10f %21.10f %21.10f\n' %(q[0], q[1], q[2], q[3]))
#f.write('\nend\n')
#FU| maybe it's better to put this into the raw input
if p.charges is not None:
if p.charges.find('ESP') > -1:
f.write('\nesp\n')
if p.charges.find('RESP') > -1:
f.write('restrain\n')
f.write('end\n')
if p.charges.find('Mulliken') > -1:
f.write('\nProperty\nMulliken\nend\n')
#FU|
if p.raw:
f.write(p.raw + '\n')
f.write('\ntask ' + task + ' ' + p.task + '\n')
if p.charges is not None:
if p.charges.find('ESP') > -1:
f.write('\ntask esp\n')
if p.charges.find('Mulliken') > -1:
f.write('\ntask ' + task + ' property\n')
f.close()
