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"spt single and double exctitation function fixed" #197

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"spt single and double exctitation function fixed" #197

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73c4731
Update build_local_quantities.jl
arnab82 Feb 6, 2024
c0ada49
spt for excited states working now
arnab82 Mar 11, 2024
72408b8
single and double excitations function added for spt (though for full…
arnab82 Mar 15, 2024
5d517fc
single and double excitations function added for spt (though for full…
arnab82 Mar 15, 2024
622b68b
Merge branch 'nmayhall-vt:main' into bst-tucker
arnab82 Mar 16, 2024
eb32756
Merge pull request #1 from arnab82/bst-tucker
arnab82 Mar 16, 2024
0e62760
Merge pull request #2 from arnab82/main
arnab82 Mar 16, 2024
e1b3875
spt single and double exctitation function fixed
arnab82 Mar 19, 2024
c499c0b
spt single and double exctitation function fixed
arnab82 Mar 19, 2024
a545889
spt single and double exctitation function fixed
arnab82 Mar 19, 2024
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97 changes: 43 additions & 54 deletions examples/tetracene_dimer/spt.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -7,65 +7,54 @@ using RDM
using JLD2

@load "data_cmf_TD_12.jld2"
M = 100
M = 50
#@load "cmf_op_TD_with_ops.jld2"
display(clusters)
display(init_fspace)
ref_fspace = FockConfig(init_fspace)
ecore = ints.h0

cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [5,5], ref_fspace, max_roots=M, verbose=1);

cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3], ref_fspace, max_roots=M, verbose=1);

clustered_ham = FermiCG.extract_ClusteredTerms(ints, clusters)
cluster_ops = FermiCG.compute_cluster_ops(cluster_bases, ints);

FermiCG.add_cmf_operators!(cluster_ops, cluster_bases, ints, d1.a, d1.b);
@save "cmf_op_TD_with_ops.jld2" clusters init_fspace ints cluster_bases cluster_ops clustered_ham
nroots = 8
ci_vector = BSTstate(clusters,FermiCG.FockConfig(init_fspace), cluster_bases, R=nroots);
#ci_vector = FermiCG.TPSCIstate(clusters, FermiCG.FockConfig(init_fspace), R=nroots);
#ci_vector = FermiCG.add_spin_focksectors(ci_vector)

# Add the lowest energy single exciton and biexciton to basis
#ci_vector=FermiCG.bst_single_excitonic_basis(FermiCG.FockConfig(init_fspace),ci_vector,R=nroots)
#ci_vector=FermiCG.bst_biexcitonic_basis(FermiCG.FockConfig(init_fspace),ci_vector,R=nroots)
ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((1:1,1:1))] =
FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...))
ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((2:2,1:1))] =
FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...))
ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((1:1,2:2))] =
FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...))
ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((1:1,3:3))] =
FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...))
ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((3:3,1:1))] =
FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...))
ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((2:2,2:2))] =
FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...))


# Spin-flip states
fspace_0 = FermiCG.FockConfig(init_fspace)

## ba
tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([6,4],[4,6]))
FermiCG.add_fockconfig!(ci_vector, tmp_fspace)
ci_vector[tmp_fspace][FermiCG.TuckerConfig((1:1,1:1))]=FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...))

## ab
tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([4,6],[6,4]))
FermiCG.add_fockconfig!(ci_vector, tmp_fspace)
ci_vector[tmp_fspace][FermiCG.TuckerConfig((1:1,1:1))]=FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...))
FermiCG.eye!(ci_vector)
display(ci_vector)


e_ci, v = FermiCG.ci_solve(ci_vector, cluster_ops, clustered_ham);
@save "data_ci.jld2" v e_ci


σ = FermiCG.build_compressed_1st_order_state(v, cluster_ops, clustered_ham, thresh=1e-8)
σ = FermiCG.compress(σ, thresh=1e-2)
FermiCG.nonorth_add!(v, σ)

e_ci, v = FermiCG.ci_solve(σ, cluster_ops, clustered_ham);


v = FermiCG.BSstate(clusters, FermiCG.FockConfig(init_fspace), cluster_bases, R=10)
FermiCG.add_single_excitons_upto_L!(v,4)
FermiCG.add_double_excitons_upto_L!(v,4)
# FermiCG.add_1electron_transfers!(v)
FermiCG.add_spin_flip_states!(v,init_fspace)
FermiCG.eye!(v)

display(v)
# e_ci, v_ci = FermiCG.ci_solve(v, cluster_ops, clustered_ham, solver="davidson");
e_ci, v_ci = FermiCG.ci_solve(v, cluster_ops, clustered_ham, solver="krylovkit", verbose=2);

v_bst = FermiCG.BSTstate(v_ci, thresh=1e-5)

display(v_bst)
FermiCG.randomize!(v_bst)
FermiCG.orthonormalize!(v_bst)
# FermiCG.eye!(v_bst)
display(v_bst)
σ = FermiCG.build_compressed_1st_order_state(v_bst, cluster_ops, clustered_ham,
nbody=4,
thresh=1e-3)
σ = FermiCG.compress(σ, thresh=1e-5)
v2 = BSTstate(σ,R=10)
FermiCG.eye!(v2)
e_ci, v2 = FermiCG.ci_solve(v2, cluster_ops, clustered_ham);
e_var, v_var = FermiCG.block_sparse_tucker(v2, cluster_ops, clustered_ham,
max_iter = 20,
nbody = 4,
H0 = "Hcmf",
thresh_var = 1e-2,
thresh_foi = 1e-4,
thresh_pt = 1e-3,
ci_conv = 1e-5,
do_pt = true,
resolve_ss = false,
tol_tucker = 1e-4,
solver = "davidson")
# e_ci2, v_ci2 = FermiCG.ci_solve(v_bst, cluster_ops, clustered_ham, solver="davidson");
# e_ci2, v_ci2 = FermiCG.ci_solve(v_bst, cluster_ops, clustered_ham, solver="krylovkit", verbose=2);
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