pycc.cceom

class pycc.cceom(ccwfn: CCwfn, cchbar: cchbar)

An Equation-of-Motion Coupled Cluster Object.

Variables:

• cchbar (PyCC cchbar object)

• ccwfn (PyCC ccwfn object)

• D (NumPy array) – orbital energy difference array (only needed for unit-vector guesses)

solve_eom()

Solves the right and left-hand EOM-CC eigenvalue problem using the Davidson algorithm

guess()

Generate initial guesses to eigenvalue problem using various single-excitation methods

s_r1()

Build the singles components of the sigma = HBAR * C vector

s_r2()

Build the doubles components of the sigma = HBAR * C vector

s_l1()

Build the singles components of the sigma = C * HBAR vector

s_l2()

Build the doubles components of the sigma = C * HBAR vector

__init__(ccwfn: CCwfn, cchbar: cchbar) → None

Parameters:

cchbar (PyCC cchbar object)

Return type:

None

Methods

__init__(ccwfn, cchbar)
build_Goo(t2, l2)
build_Gvv(t2, l2)
guess(M, method)	Compute single-excitation guess vectors for EOM-CC Davidson algorithm
s_l1(hbar, C1, C2, Goo, Gvv)	Build the singles components of the sigma = C * HBAR vector
s_l2(hbar, C1, C2, Goo, Gvv)	Build the doubles components of the sigma = C * HBAR vector
s_r1(hbar, C1, C2)	Build the singles components of the sigma = HBAR * C vector
s_r2(hbar, C1, C2)	Build the doubles components of the sigma = HBAR * C vector
solve_eom([N, e_conv, r_conv, maxiter, ...])	Solves the left and right-hand EOM-CC eigenvalue problem using the Davidson algorithm