def _energy_gradss(self,argnum,max_scf=301,max_d=300,printguess=None,name='Output.molden',output=False,order='first'):
"""This function returns the gradient of args"""
## For the moment it retuns a value at a time
## This is used only by testing functions.
eigen = True
rguess = False
args=[np.log(self.sys.alpha),self.sys.coef,self.sys.xyz,self.sys.l,self.sys.charges,self.sys.atom,self.sys.natoms,self.sys.nbasis,
self.sys.list_contr,self.sys.ne,
max_scf,max_d,log,eigen,None,None,
name,output,self.sys.alpha] # Last term is only used for Algopy
if self.verbose:
self.tape.write(' \n Grad point ...\n')
self.tape.write(' ---Start--- \n')
self.tape.write(' Initial parameters \n')
self.tape.write(' Maximum number of SCF: %d\n'%max_scf)
self.tape.write(' Default SCF tolerance: %f\n'%1e-8)
self.tape.write(' Initial density matrix: %s\n'%str(rguess))
self.sys.printcurrentgeombasis(self.tape)
grad_fun =[]
for i in argnum:
var = UTPM.init_jacobian(args[i])
diff_args = list(args) # We are making a copy of args
diff_args[i] = var
diff_args[-1]= var
t0 = time.clock()
grad = UTPM.extract_jacobian(rhfenergy(*(diff_args)))
timer = time.clock() - t0
self.sys.grad = grad
self.tape.write(' ---End--- \n')
self.tape.write(' Time %3.7f :\n'%timer)
return grad
def algo_jaco(*args, **kwargs):
var = UTPM.init_hessian(args[narg])
diff_args = list(args) # We are making a copy of args
diff_args[narg] = var
diff_args[-1]= var
diff_args = tuple(diff_args)
return UTPM.extract_hessian(rhfenergy(*(diff_args)))
def _singlepoint(self,max_scf=300,max_d=300,printcoef=False,name='Output.molden',output=False):
"""
This function calculates a single point energy
max_scf -> Maximum number of SCF cycles
max_d -> Maximum cycles of iterations if cannonical purification
"""
log = True # We are not using logarithms of alphas
eigen = True # We are using diagonalizations
readguess = False #By now, we are stating the densisty matrix from scratch
rguess = None
if printcoef:
pguess = name+'.npy'
else:
pguess = None
args=[np.log(self.sys.alpha),self.sys.coef,self.sys.xyz,self.sys.l,self.sys.charges,self.sys.atom,self.sys.natoms,self.sys.nbasis,
self.sys.list_contr,self.sys.ne,
max_scf,max_d,log,eigen,pguess,rguess,
name,output,self.sys.alpha] # Last term is only used for Algopy
if self.verbose:
self.tape.write(' \n Single point ...\n')
self.tape.write(' ---Start--- \n')
self.tape.write(' Initial parameters \n')
self.tape.write(' Maximum number of SCF: %d\n'%max_scf)
self.tape.write(' Default SCF tolerance: %f\n'%1e-8)
self.tape.write(' Initial density matrix: %s\n'%str(rguess))
self.sys.printcurrentgeombasis(self.tape)
# Function
t0 = time.clock()
ene = rhfenergy(*(args))
timer = time.clock() - t0
self.energy = ene
if self.verbose:
self.tape.write(' ---End--- \n')
self.tape.write(' Time %3.7f :\n'%timer)
if (ene == 99999):
if self.verbose:
self.tape.write(' SCF did not converged :( !!\n')
print(' SCF did not converged :( !! %s\n')
self.status = False
else:
if self.verbose:
self.tape.write(' SCF converged!!\n')
self.tape.write(' Energy: %3.7f \n'%ene)
if pguess != None:
self.tape.write(' Coefficients in file: %s\n'%pguess)
print(' SCF converged!!')
print(' Energy: %3.7f'%ene)
if output:
if self.verbose:
self.tape.write(' Result in file: %s\n'%name)
else:
print(' Result in file: %s\n'%name)
return ene
def _singlepoint(self,
max_scf=300,
max_d=300,
printcoef=False,
name='Output.molden',
output=False):
"""
This function calculates a single point energy
max_scf -> Maximum number of SCF cycles
max_d -> Maximum cycles of iterations if cannonical purification
"""
log = True # We are not using logarithms of alphas
eigen = True # We are using diagonalizations
rguess = None
if printcoef:
pguess = name + '.npy'
else:
pguess = None
if self.verbose:
self._print_head_energy(max_scf, rguess)
t0 = time.clock()
args = self._energy_args(max_scf=max_scf,
max_d=max_d,
log=True,
printguess=pguess,
readguess=rguess,
name=name,
write=output)
# Function
ene = rhfenergy(*(args))
if (ene == 99999):
self.status = False
print(' SCF did not converged :( !! %s\n')
else:
print(' SCF converged!!')
print(' Energy: %3.7f' % ene)
print(' Result in file: %s\n' % name)
self.energy = ene
if self.verbose:
timer = time.clock() - t0
self._print_tail_energy(timer,
ene,
pguess,
output=output,
name=name)
return ene