def __init__(self, mol, inp, nrange = 1):
self.mol = mol
self.inp = inp
self.nrange = nrange
self.freq_molden = -1
self.freq_save_output = -1
self.freq_save_wfu = -1
self.count = 0
if str(self.inp) == "InputMOLPRO":
root, ext = os.path.splitext(self.inp.get_inputname())
self.outp = OutputMOLPRO(root + ".out", self.mol)
def setup(self):
self.eps = 0.01
dinp = deepcopy(self.inp)
dinp.set_inputname("tmp2.com")
s = dinp.get_method_save().replace("<force>","")
dinp.set_method_save(s)
dinp.set_caspt2_istate(self.now_state, self.nrange)
self.dinp = dinp
if str(self.dinp) == "InputMOLPRO":
root, ext = os.path.splitext(self.dinp.get_inputname())
self.doutp = OutputMOLPRO(root + ".out",self.mol)
self.count_save = -1
class Potential_TSH_CASPT2(Potential_TSH):
def __init__(self, mol, inp, now_state, nrange):
Potential_TSH.__init__(self, mol, inp, now_state, nrange)
#super(Potential_TSH_CASPT2, self).__init__(mol, inp, now_state, nrange)
self.setup()
def __str__(self):
return "Potential_TSH_CASPT2"
def set_now_state(self,now_state,nrange):
self.now_state = now_state
self.nrange = nrange
self.inp.set_caspt2_istate(self.now_state, self.nrange)
def setup(self):
self.eps = 0.01
dinp = deepcopy(self.inp)
dinp.set_inputname("tmp2.com")
s = dinp.get_method_save().replace("<force>","")
dinp.set_method_save(s)
dinp.set_caspt2_istate(self.now_state, self.nrange)
self.dinp = dinp
if str(self.dinp) == "InputMOLPRO":
root, ext = os.path.splitext(self.dinp.get_inputname())
self.doutp = OutputMOLPRO(root + ".out",self.mol)
self.count_save = -1
def get_potential_energy_multi(self):
self.ci_coeff = self.outp.get_ci_coeff_casscf()
self.ene, self.co, self.s = self.outp.get_data_caspt2_multi(self.nrange)
return self.ene
def get_inner_v_d(self):
# the sign of nacv must be checked befor it is used
# refer to eq.13
pos_save,vel_save = self.mol.get_positions(), self.mol.get_velocities()
len_vel = np.linalg.norm(vel_save)
self.mol.set_positions(pos_save + self.eps * vel_save / len_vel)
self.dinp.set_molecule(self.mol)
self.dinp.make_input()
self.dinp.write()
os.system(self.dinp.get_command())
self.mol.set_positions(pos_save)
ene2, co2, s2 = self.doutp.get_data_caspt2_multi(self.nrange)
dco = (co2 - self.co) / self.eps
# refert to eq.11
v_d1 = np.einsum("ip, jq, pq -> ij",self.co,dco,self.s)
#self.doutp.remove()
return len_vel * v_d1
def get_velocity_adjustment_vector(self,now_state, cand_state,count):
if count != self.count_save:
self.inp.set_caspt2_istate(cand_state, self.nrange)
self.inp.make_input()
self.inp.write()
os.system(self.inp.get_command())
self.adjust_forces = -self.outp.get_gradient_multi(cand_state)
self.inp.set_caspt2_istate(now_state, self.nrange)
self.count_save = count
#self.outp.remove()
return self.adjust_forces - self.mol.get_forces()
def get_nacme_multi(self):
return np.zeros((self.nrange,self.nrange))
def get_mixing_coeff(self):
return self.co
def remove_outputs(self):
self.outp.remove()
self.doutp.remove()
def override_output(self, wfile,mol=None):
if mol is None: mol = self.mol
self.outp = OutputMOLPRO(wfile, self.mol)
class Potential_QM:
def __init__(self, mol, inp, nrange = 1):
self.mol = mol
self.inp = inp
self.nrange = nrange
self.freq_molden = -1
self.freq_save_output = -1
self.freq_save_wfu = -1
self.count = 0
if str(self.inp) == "InputMOLPRO":
root, ext = os.path.splitext(self.inp.get_inputname())
self.outp = OutputMOLPRO(root + ".out", self.mol)
def set_freq_molden(self,freq):
self.freq_molden = freq
def set_freq_save_output(self,freq):
self.freq_save_output = freq
def set_freq_save_wfu(self,freq):
self.freq_save_wfu = freq
def override_output(self, wfile,mol=None):
if mol is None: mol = self.mol
self.outp = OutputMOLPRO(wfile, self.mol)
def calc(self):
self.inp.set_molecule(self.mol)
self.inp.make_input()
if self.freq_molden > -1 and self.count % self.freq_molden == 0:
self.inp.add_method("put, molden, tmp_{}.molden".format(self.count))
self.inp.write()
os.system(self.inp.get_command())
if self.freq_save_output > -1 and self.count % self.freq_save_output == 0:
os.system("cp tmp.out tmp_{}.out".format(self.count))
if self.freq_save_wfu > -1 and self.count % self.freq_save_wfu == 0:
os.system("cp /scr/nimi/tmp.wfu ./tmp_{}.wfu".format(self.count))
self.mol.set_potential_energy_multi(self.get_potential_energy_multi())
self.mol.set_potential_energy(self.get_potential_energy())
self.mol.set_forces(-self.get_gradient())
self.mol.set_addinfo(self.get_addinfo())
self.count += 1
def remove_outputs(self):
self.outp.remove()
def get_check_pbc(self):
return False
def get_pbc_adjusted(self, position):
return position
def get_potential_energy(self):
pass
def get_potential_energy_multi(self):
pass
def get_gradient(self):
pass
def get_nrange(self):
return self.nrange
def get_addinfo(self):
return []
