Excited-state Coupled Cluster methods
ElemCo.EOM — Module
module EOMThis module contains the implementation of the EOM (Equation of Motion) methods for computing the excited states.
Exported functions
ElemCo.EOM.calc_svd_eom — Method
calc_svd_eom(EC::ECInfo, method::ECMethod)Calculate decomposed closed-shell EOM-DCSD.
Currently only DC methods are supported. DF integrals are used (have to be calculated before).
Internal functions
ElemCo.EOM.calc_R2_df_cis_pert_d — Method
calc_R2_df_cis_pert_d(EC::ECInfo, U1)Calculates doubles residuals for CIS(D) with dressed integrals.
ElemCo.EOM.calc_eom_svd_au — Method
calc_eom_svd_au(EC::ECInfo, U1, U2, st)Calculate singles and doubles AUs for SVD-EOM-DCSD.
ElemCo.EOM.cis_HU1 — Method
cis_HU1(EC::ECInfo, U1)Compute H times U1 for CIS.
$V^i_a = f_a^c U^i_c - f_k^i U^k_a + (2 v_{ak}^{ic} - v_{ak}^{ci}) U^k_c$
ElemCo.EOM.cis_homo_lumo_guess — Method
cis_homo_lumo_guess(EC, nstates)generate a CIS starting guess for nstates by preparing a CIS matrix around the HOMO-LUMO and diagonalizing it
ElemCo.EOM.df_cis_HU1 — Method
df_cis_HU1(EC::ECInfo, U1)Compute H times U1 for CIS with density fitting.
ElemCo.EOM.df_cis_homo_lumo_guess — Method
df_cis_homo_lumo_guess(EC, nstates)generate a CIS starting guess for nstates by preparing a CIS matrix around the HOMO-LUMO and diagonalizing it
ElemCo.EOM.df_new_singles_trial — Method
df_new_singles_trial(EC, R1, omega, shift)Calculate new singles trial vector with density fitting.
ElemCo.EOM.eom_u_iterations — Method
eom_u_iterations(EC::ECInfo, method::ECMethod)Perform unrestricted EOM-CIS iterations using the Davidson solver.
ElemCo.EOM.eom_u_iterations2 — Method
eom_u_iterations2(EC::ECInfo, method::ECMethod)Perform unrestricted EOM-CCSD/DCSD iterations using the Davidson solver.
ElemCo.EOM.new_doubles_trial! — Method
new_doubles_trial!(Vec2, ϵo, ϵv, omega, shift)Calculate new doubles trial vector.
Updates the vector in place.
ElemCo.EOM.new_singles_trial! — Method
new_singles_trial!(Vec1, ϵo, ϵv, omega, shift)Calculate new singles trial vector.
Updates the vector in place.
ElemCo.EOM.new_singles_trial! — Method
new_singles_trial!(EC::ECInfo, U1a, U1b, R1a, R1b, omega, shift)Calculate new unrestricted singles trial vectors.
ElemCo.EOM.new_singles_trial — Method
new_singles_trial(EC, R1, omega, shift)Calculate new singles trial vector.
ElemCo.EOM.new_trial_vector! — Method
new_trial_vector!(EC, vecs, omega)Calculate new trial vector using residuals from vecs.
Updates the vector in place.
ElemCo.EOM.new_u_doubles_trial! — Method
new_u_doubles_trial!(Vec2, ϵoa, ϵva, ϵob, ϵvb, omega, shift)Calculate new αβ doubles trial vector.
Updates the vector in place.
ElemCo.EOM.new_u_singles_trial — Method
new_u_singles_trial(EC, R1a, R1b, omega, shift, spin)Calculate new unrestricted singles trial vector for spin.
ElemCo.EOM.new_u_trial_vector! — Method
new_u_trial_vector!(EC, vecs, omega)Calculate new unrestricted trial vector using residuals from vecs.
vecs is a tuple (U1a, U1b, U2a, U2b, U2ab). Updates the vectors in place.
ElemCo.EOM.ucis_HU1 — Method
ucis_HU1(EC::ECInfo, U1, U1os, spin)Compute H times U1 for unrestricted CIS. U1 are the singles of spin∈{:α,:β}, U1os are the opposite-spin singles.
ElemCo.EOM.ucis_homo_lumo_guess — Method
ucis_homo_lumo_guess(EC, nstates)Generate an unrestricted CIS starting guess for nstates by preparing a CIS matrix around the HOMO-LUMO and diagonalizing it.