def _sapt_cpscf_solve(cache, jk, rhsA, rhsB, maxiter, conv):
"""
Solve the SAPT CPHF (or CPKS) equations.
"""
# Make a preconditioner function
P_A = core.Matrix(cache["eps_occ_A"].shape[0], cache["eps_vir_A"].shape[0])
P_A.np[:] = (cache["eps_occ_A"].np.reshape(-1, 1) - cache["eps_vir_A"].np)
P_B = core.Matrix(cache["eps_occ_B"].shape[0], cache["eps_vir_B"].shape[0])
P_B.np[:] = (cache["eps_occ_B"].np.reshape(-1, 1) - cache["eps_vir_B"].np)
# Preconditioner function
def apply_precon(x_vec, act_mask):
if act_mask[0]:
pA = x_vec[0].clone()
pA.apply_denominator(P_A)
else:
pA = False
if act_mask[1]:
pB = x_vec[1].clone()
pB.apply_denominator(P_B)
else:
pB = False
return [pA, pB]
# Hx function
def hessian_vec(x_vec, act_mask):
if act_mask[0]:
xA = cache["wfn_A"].cphf_Hx([x_vec[0]])[0]
else:
xA = False
if act_mask[1]:
xB = cache["wfn_B"].cphf_Hx([x_vec[1]])[0]
else:
xB = False
return [xA, xB]
# Manipulate the printing
sep_size = 51
core.print_out(" " + ("-" * sep_size) + "\n")
core.print_out(" " + "SAPT Coupled Induction Solver".center(sep_size) + "\n")
core.print_out(" " + ("-" * sep_size) + "\n")
core.print_out(" Maxiter = %11d\n" % maxiter)
core.print_out(" Convergence = %11.3E\n" % conv)
core.print_out(" " + ("-" * sep_size) + "\n")
tstart = time.time()
core.print_out(" %4s %12s %12s %9s\n" % ("Iter", "(A<-B)", "(B->A)", "Time [s]"))
core.print_out(" " + ("-" * sep_size) + "\n")
start_resid = [rhsA.sum_of_squares(), rhsB.sum_of_squares()]
# print function
def pfunc(niter, x_vec, r_vec):
if niter == 0:
niter = "Guess"
else:
niter = ("%5d" % niter)
# Compute IndAB
valA = (r_vec[0].sum_of_squares() / start_resid[0]) ** 0.5
if valA < conv:
cA = "*"
else:
cA = " "
# Compute IndBA
valB = (r_vec[1].sum_of_squares() / start_resid[1]) ** 0.5
if valB < conv:
cB = "*"
else:
cB = " "
core.print_out(" %5s %15.6e%1s %15.6e%1s %9d\n" %
(niter, valA, cA, valB, cB, time.time() - tstart))
return [valA, valB]
# Compute the solver
vecs, resid = solvers.cg_solver(
[rhsA, rhsB], hessian_vec, apply_precon, maxiter=maxiter, rcond=conv, printlvl=0, printer=pfunc)
core.print_out(" " + ("-" * sep_size) + "\n")
return vecs
def _sapt_cpscf_solve(cache, jk, rhsA, rhsB, maxiter, conv, sapt_jk_B=None):
"""
Solve the SAPT CPHF (or CPKS) equations.
"""
cache["wfn_A"].set_jk(jk)
if sapt_jk_B:
cache["wfn_B"].set_jk(sapt_jk_B)
else:
cache["wfn_B"].set_jk(jk)
# Make a preconditioner function
P_A = core.Matrix(cache["eps_occ_A"].shape[0], cache["eps_vir_A"].shape[0])
P_A.np[:] = (cache["eps_occ_A"].np.reshape(-1, 1) - cache["eps_vir_A"].np)
P_B = core.Matrix(cache["eps_occ_B"].shape[0], cache["eps_vir_B"].shape[0])
P_B.np[:] = (cache["eps_occ_B"].np.reshape(-1, 1) - cache["eps_vir_B"].np)
# Preconditioner function
def apply_precon(x_vec, act_mask):
if act_mask[0]:
pA = x_vec[0].clone()
pA.apply_denominator(P_A)
else:
pA = False
if act_mask[1]:
pB = x_vec[1].clone()
pB.apply_denominator(P_B)
else:
pB = False
return [pA, pB]
# Hx function
def hessian_vec(x_vec, act_mask):
if act_mask[0]:
xA = cache["wfn_A"].cphf_Hx([x_vec[0]])[0]
else:
xA = False
if act_mask[1]:
xB = cache["wfn_B"].cphf_Hx([x_vec[1]])[0]
else:
xB = False
return [xA, xB]
# Manipulate the printing
sep_size = 51
core.print_out(" " + ("-" * sep_size) + "\n")
core.print_out(" " + "SAPT Coupled Induction Solver".center(sep_size) + "\n")
core.print_out(" " + ("-" * sep_size) + "\n")
core.print_out(" Maxiter = %11d\n" % maxiter)
core.print_out(" Convergence = %11.3E\n" % conv)
core.print_out(" " + ("-" * sep_size) + "\n")
tstart = time.time()
core.print_out(" %4s %12s %12s %9s\n" % ("Iter", "(A<-B)", "(B->A)", "Time [s]"))
core.print_out(" " + ("-" * sep_size) + "\n")
start_resid = [rhsA.sum_of_squares(), rhsB.sum_of_squares()]
# print function
def pfunc(niter, x_vec, r_vec):
if niter == 0:
niter = "Guess"
else:
niter = ("%5d" % niter)
# Compute IndAB
valA = (r_vec[0].sum_of_squares() / start_resid[0]) ** 0.5
if valA < conv:
cA = "*"
else:
cA = " "
# Compute IndBA
valB = (r_vec[1].sum_of_squares() / start_resid[1]) ** 0.5
if valB < conv:
cB = "*"
else:
cB = " "
core.print_out(" %5s %15.6e%1s %15.6e%1s %9d\n" %
(niter, valA, cA, valB, cB, time.time() - tstart))
return [valA, valB]
# Compute the solver
vecs, resid = solvers.cg_solver(
[rhsA, rhsB], hessian_vec, apply_precon, maxiter=maxiter, rcond=conv, printlvl=0, printer=pfunc)
core.print_out(" " + ("-" * sep_size) + "\n")
return vecs