pycc.ccresponse

class pycc.ccresponse(ccdensity: ccdensity, omega1: float = 0, omega2: float = 0)[source]

An RHF-CC Response Property Object.

linresp():

Compute a CC linear response function.

solve_right():

Solve the right-hand perturbed wave function equations.

pertcheck():

Check first-order perturbed wave functions for all available perturbation operators.

__init__(ccdensity: ccdensity, omega1: float = 0, omega2: float = 0) → None[source]
Parameters:

  • ccdensity (PyCC ccdensity object) – Contains all components of the CC one- and two-electron densities, as well as references to the underlying ccwfn, cchbar, and cclambda objects

  • omega1 (scalar) – The first external field frequency (for linear and quadratic response functions)

  • omega2 (scalar) – The second external field frequency (for quadratic response functions)

Return type:

None

Methods

LCX(pert, X)

One-particle-density (LCX) term of the symmetric response function: <0|(1+L)[Abar, X]|0>.

LHX1Y1(X, Y)

X1*Y1 (LHX1Y1) term of the symmetric response function: <0|L[[HBAR,X1],Y1]|0>.

LHX1Y2(X, Y)

X1*Y2 (LHX1Y2) term of the symmetric response function: <0|L[[HBAR,X1],Y2]|0>.

LHX2Y2(X, Y)

X2*Y2 (LHX2Y2) term of the symmetric response function: <0|L[[HBAR,X2],Y2]|0>.

__init__(ccdensity[, omega1, omega2])

in_Y1(pertbar, X1, X2)

in_Y2(pertbar, X1, X2)

linresp_asym(pertkey_a, X1_B, X2_B, Y1_B, Y2_B)

Calculate the CC linear response function for polarizability at field-frequency omega(w1).

linresp_sym(A, X_A, B, X_B)

Half of the symmetric CC linear-response function for one-electron perturbations A and B at frequency omega (w):

optrot(omega[, e_conv, r_conv, maxiter, ...])

Optical-rotation tensor (length gauge) at frequency omega via the symmetric response function (right-hand perturbed amplitudes only):

pertcheck(omega[, e_conv, r_conv, maxiter, ...])

Build first-order perturbed wave functions for all available perturbations and return a dict of their converged pseudoresponse values.

polarizability(omega[, e_conv, r_conv, ...])

Dipole polarizability tensor (length gauge) at frequency omega via the symmetric response function (right-hand perturbed amplitudes only):

pseudoresponse(pertbar, X1, X2)

r_X1(pertbar, omega)

r_X2(pertbar, omega)

r_Y1(pertbar, omega)

r_Y2(pertbar, omega)

solve_left(pertbar, omega[, e_conv, r_conv, ...])

solve_right(pertbar, omega[, e_conv, ...])