def write_input(self, atoms, properties=None, system_changes=None):
FileIOCalculator.write_input(self, atoms, properties, system_changes)
p = self.parameters
p.write(self.label + '.ase')
p['label'] = self.label
if self.pcpot: # also write point charge file and add things to input
p['pcpot'] = self.pcpot
write_orca(atoms, **p)
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 + '.inp', 'w')
#FUDO| we'll construct a simple input line by default and everything special should be supplied under 'raw' input
contrl_temp = '! %s %s'
contrl = contrl_temp % (p.wfn, p.basis)
cnadd = ''
if p.xc is not 'HF':
cnadd += ' %s' % p.xc
contrl += cnadd
contrl += '\n'
if p.task == 'gradient':
contrl += '!EnGrad\n'
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
f.write(contrl)
if 'raw' in p:
f.write(p.raw)
#FUDO| assuming a neutral system
if p.charge is not None:
charge = p.charge
else:
charge = 0
write_orca(f, atoms, charge, mult)
#-------orca also can use ECPs in principle, but I don't know how...
#-------old NWChem input generation---------#
#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)
### 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 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']:
####FU|
### continue
### f.write(u" {0} {1}\n".format(key, p[key]))
### f.write('end\n')
#FU| for now we will implement external charges within the FFDATA/QUANPOL module, just without any parameters but charges defined
if p.bq is not None:
f.write('%%pointcharges "%s"' % (self.label + '.bq'))
bqf = open(self.label + '.bq', 'w')
bqf.write('%i\n' % len(p.bq))
for q in p.bq:
bqf.write('%12.8f %12.8f %12.8f %12.8f\n' %
(q[3], q[0], q[1], q[2]))
#FU| careful in earlier NWChems this might be the wrong order:
#FU| maybe it's better to put this into the raw input
if p.charges is not None:
if p.charges.find('ESP') > -1:
print 'ESP or RESP charges not implemented for orca calculator'
sys.exit(1)
#FU| Mulliken and Lowdin charges are printed out by default
#FU| and RESP is not implemented directly into orca, one would need an external program for that
#FUDO| check, (R)ESP fits might actually be implemented into orca
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 + '.inp', 'w')
#FUDO| we'll construct a simple input line by default and everything special should be supplied under 'raw' input
contrl_temp = '! %s %s'
contrl = contrl_temp %(p.wfn, p.basis)
cnadd = ''
if p.xc is not 'HF':
cnadd += ' %s' %p.xc
contrl += cnadd
contrl += '\n'
if p.task == 'gradient':
contrl += '!EnGrad\n'
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
f.write(contrl)
if 'raw' in p:
f.write(p.raw)
#FUDO| assuming a neutral system
if p.charge is not None:
charge = p.charge
else:
charge = 0
write_orca(f, atoms, charge, mult)
#-------orca also can use ECPs in principle, but I don't know how...
#-------old NWChem input generation---------#
#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)
### 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 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']:
####FU|
### continue
### f.write(u" {0} {1}\n".format(key, p[key]))
### f.write('end\n')
#FU| for now we will implement external charges within the FFDATA/QUANPOL module, just without any parameters but charges defined
if p.bq is not None:
f.write('%%pointcharges "%s"' %(self.label + '.bq'))
bqf = open(self.label + '.bq', 'w')
bqf.write('%i\n' %len(p.bq))
for q in p.bq:
bqf.write('%12.8f %12.8f %12.8f %12.8f\n' %(q[3], q[0], q[1], q[2]))
#FU| careful in earlier NWChems this might be the wrong order:
#FU| maybe it's better to put this into the raw input
if p.charges is not None:
if p.charges.find('ESP') > -1:
print 'ESP or RESP charges not implemented for orca calculator'
sys.exit ( 1 )
#FU| Mulliken and Lowdin charges are printed out by default
#FU| and RESP is not implemented directly into orca, one would need an external program for that
#FUDO| check, (R)ESP fits might actually be implemented into orca
f.close()