def MP2_optimize():
'''Optimize geometry at MP2(full)/6-31G(d)
'''
global Emp2full
global Emp2frozen
say('MP2 optimize.')
if Multiplicity > 1:
send_nwchem_cmd("tce ; scf ; mp2 ; end")
if is_atom():
en = nwchem.task_energy("tce")
else:
en, grad = nwchem.task_optimize("tce")
else:
if is_atom():
en = nwchem.task_energy("mp2")
else:
en, grad = nwchem.task_optimize("mp2")
debug('optimize: MP(2,full)/6-31G*= %.6f\n' % en)
Emp2full = en
return False
def optimize(self):
"""# 1 optimize B3LYP/6-31G(2df,p)
"""
self.say('optimize.')
self.send_nwchem_cmd("basis noprint ; * library 6-31G(2df,p) ; end")
#self.send_nwchem_cmd("basis spherical noprint ; * library 6-31G(2df,p) ; end")
scfcmd = self.build_SCF_cmd()
self.send_nwchem_cmd(scfcmd)
# canonical B3LYP spec
# GAMESS-US b3lyp uses VWN_5
# Gaussian uses VWN_3
# NWChem uses something entirely different
b3lyp_GAMESS = 'xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_5 0.19 lyp 0.81'
b3lyp_Gaussian = 'xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_3 0.19 lyp 0.81'
b3lyp_NWChem = 'xc b3lyp'
blips = b3lyp_Gaussian
memory_cache_words = self.integral_memory_cache / 8
disk_cache_words = self.integral_disk_cache / 8
mem = "semidirect memsize {0} filesize {1}".format(memory_cache_words,
disk_cache_words)
if self.multiplicity != "singlet":
self.send_nwchem_cmd('dft ; odft ; mult %d ; %s ; %s ; end' % (self.multiplicity_numeric, blips, mem))
else:
self.send_nwchem_cmd('dft ; %s ; %s ; end' % (blips, mem))
# fetch and copy atom names list (tags) which enumerates atoms.
# only available _after_ SCF statement
self.initialize_atoms_list()
self.send_nwchem_cmd("driver; maxiter 999; xyz {0}; end".format(self.geohash))
self.send_nwchem_cmd("scf; maxiter 999; end")
# optimize the geometry, ignore energy and gradient results
if self.is_atom():
en = nwchem.task_energy("dft")
else:
self.debug("task_optimize(dft)")
en, grad = nwchem.task_optimize("dft")
self.Eb3lyp = en
def optimize():
# 1 optimize B3LYP/6-31G(2df,p)
global Eb3lyp
global Multiplicity
say("optimize.")
limits_high()
send_nwchem_cmd("basis noprint ; * library 6-31G(2df,p) ; end")
# canonical B3LYP spec
# GAMESS-US b3lyp uses VWN_5
# Gaussian uses VWN_3
# NWChem uses something entirely different
b3lyp_GAMESS = "xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_5 0.19 lyp 0.81"
b3lyp_Gaussian = "xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_3 0.19 lyp 0.81"
b3lyp_NWChem = "xc b3lyp"
# blips = b3lyp_GAMESS
# blips = b3lyp_NWChem
blips = b3lyp_Gaussian
if Multiplicity > 1:
send_nwchem_cmd("dft ; odft ; mult %d ; %s ; end" % (Multiplicity, blips))
else:
send_nwchem_cmd("dft ; %s ; end" % blips)
# fetch and copy atom names list (tags) which enumerates atoms.
# only available _after_ SCF statement
set_atoms_list()
if is_atom():
en = nwchem.task_energy("dft")
else:
en, grad = nwchem.task_optimize("dft")
Eb3lyp = en
debug("B3LYP/6-31G(2df,p) energy = %f Ha" % (en))
return False
def HF_optimize():
'''
HF/6-31G(d) optimization
'''
say('optimize.')
limits_high()
send_nwchem_cmd("basis noprint ; * library 6-31G* ; end")
scfcmd = build_SCF_cmd()
send_nwchem_cmd(scfcmd)
# fetch and copy atom names list (tags) which enumerates atoms.
# only available _after_ SCF statement
set_atoms_list()
# optimize the geometry, ignore energy and gradient results
if is_atom():
en = nwchem.task_energy("scf")
else:
en, grad = nwchem.task_optimize("scf")
debug("HF/6-31G(d) SCF:energy = %.7f Ha" % (en))
return False
