Merge branch 'nmayhall-vt:main' into bst-tucker

arnab82 · Mar 16, 2024 · 622b68b · 622b68b
2 parents 73c4731 + f88166a
commit 622b68b
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diff --git a/examples/tetracene_dimer/Cact.molden b/examples/tetracene_dimer/Cact.molden
diff --git a/examples/tetracene_dimer/Cact12_pseudo_can.molden b/examples/tetracene_dimer/Cact12_pseudo_can.molden
diff --git a/examples/tetracene_dimer/Cfrags.npy b/examples/tetracene_dimer/Cfrags.npy
diff --git a/examples/tetracene_dimer/cis_sa_density_mat18.npy b/examples/tetracene_dimer/cis_sa_density_mat18.npy
diff --git a/examples/tetracene_dimer/cmf.jl b/examples/tetracene_dimer/cmf.jl
@@ -0,0 +1,43 @@
+using ClusterMeanField
+using RDM
+using QCBase
+using InCoreIntegrals
+using PyCall
+using ActiveSpaceSolvers
+using LinearAlgebra
+using Printf
+using NPZ
+using JLD2
+
+h0 = npzread("./integrals_h0_12.npy")
+h1 = npzread("./integrals_h1_12.npy")
+h2 = npzread("./integrals_h2_12.npy")
+
+ints = InCoreInts(h0, h1, h2)
+
+
+
+na = 6
+nb = 6
+
+clusters = [[1,2,3,4,5,6],[7,8,9,10,11,12]]
+init_fspace = [(3,3),(3,3)]
+
+
+rdm1 = RDM1(n_orb(ints))
+
+# define clusters
+clusters = [MOCluster(i,collect(clusters[i])) for i = 1:length(clusters)]
+display(clusters)
+ansatze = [FCIAnsatz(6, 3, 3),FCIAnsatz(6, 3, 3)]
+@time e_cmf, U, d1 = ClusterMeanField.cmf_oo_newton(ints, clusters, init_fspace,ansatze,rdm1, maxiter_oo = 400,
+                           tol_oo=1e-8, 
+                           tol_d1=1e-9, 
+                           tol_ci=1e-11,
+                           verbose=4, 
+                           zero_intra_rots = true,
+                           sequential=true)
+
+ints = orbital_rotation(ints, U)
+
+@save "data_cmf_TD_12.jld2" clusters init_fspace ints d1 e_cmf U 
diff --git a/examples/tetracene_dimer/cmf.jl.out b/examples/tetracene_dimer/cmf.jl.out
@@ -0,0 +1,170 @@
+IDX001:DIM4096:001|002|003|004|005|006|
+IDX002:DIM4096:007|008|009|010|011|012|
+ Solve OO-CMF with newton
+
+ ------------------------------------------ 
+ CMF CI Iter: 1
+ ------------------------------------------ 
+Overwritten attributes  conv_tol_residual  of <class 'pyscf.fci.direct_spin1.FCISolver'>
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.24940798
+ MOCluster   2 E = -7.20140412
+ CMF-CI Curr: Elec -11.48741462 Total -1377.27916386
+ CMF-CI Energy: -1377.27916386 | Change: RDM: 4.8e+00 Energy -1.4e+03
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 2
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20682657
+ MOCluster   2 E = -7.20656910
+ CMF-CI Curr: Elec -11.53062786 Total -1377.32237709
+ CMF-CI Energy: -1377.32237709 | Change: RDM: 7.0e-01 Energy -4.3e-02
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 3
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20650046
+ MOCluster   2 E = -7.20658890
+ CMF-CI Curr: Elec -11.53062855 Total -1377.32237778
+ CMF-CI Energy: -1377.32237778 | Change: RDM: 2.8e-03 Energy -6.9e-07
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 4
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20649911
+ MOCluster   2 E = -7.20658898
+ CMF-CI Curr: Elec -11.53062855 Total -1377.32237778
+ CMF-CI Energy: -1377.32237778 | Change: RDM: 1.2e-05 Energy -1.2e-11
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 5
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20649910
+ MOCluster   2 E = -7.20658898
+ CMF-CI Curr: Elec -11.53062855 Total -1377.32237778
+ CMF-CI Energy: -1377.32237778 | Change: RDM: 5.3e-08 Energy 0.0e+00
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 6
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20649910
+ MOCluster   2 E = -7.20658898
+ CMF-CI Curr: Elec -11.53062855 Total -1377.32237778
+ CMF-CI Energy: -1377.32237778 | Change: RDM: 2.7e-10 Energy 0.0e+00
+
+*CMF-CI: Elec -11.53062855 Total -1377.32237778
+ Energy per Iteration:
+ Elec: -11.48741462 Total: -1377.27916386
+ Elec: -11.53062786 Total: -1377.32237709
+ Elec: -11.53062855 Total: -1377.32237778
+ Elec: -11.53062855 Total: -1377.32237778
+ Elec: -11.53062855 Total: -1377.32237778
+ Elec: -11.53062855 Total: -1377.32237778
+ Step:    1 E: -1377.322377780242 G:     1.65e-02 step_size:     1.66e-02 
+
+ ------------------------------------------ 
+ CMF CI Iter: 1
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20670775
+ MOCluster   2 E = -7.20679617
+ CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
+ CMF-CI Energy: -1377.32250289 | Change: RDM: 4.0e-02 Energy -1.4e+03
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 2
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20670654
+ MOCluster   2 E = -7.20679622
+ CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
+ CMF-CI Energy: -1377.32250289 | Change: RDM: 1.6e-05 Energy -2.4e-11
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 3
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20670654
+ MOCluster   2 E = -7.20679622
+ CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
+ CMF-CI Energy: -1377.32250289 | Change: RDM: 1.1e-07 Energy 0.0e+00
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 4
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20670654
+ MOCluster   2 E = -7.20679622
+ CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
+ CMF-CI Energy: -1377.32250289 | Change: RDM: 7.5e-10 Energy 0.0e+00
+
+*CMF-CI: Elec -11.53075365 Total -1377.32250289
+ Energy per Iteration:
+ Elec: -11.53075365 Total: -1377.32250289
+ Elec: -11.53075365 Total: -1377.32250289
+ Elec: -11.53075365 Total: -1377.32250289
+ Elec: -11.53075365 Total: -1377.32250289
+ Step:    2 E: -1377.322502887952 G:     1.84e-06 step_size:     3.77e-06 
+
+ ------------------------------------------ 
+ CMF CI Iter: 1
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20670656
+ MOCluster   2 E = -7.20679623
+ CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
+ CMF-CI Energy: -1377.32250289 | Change: RDM: 4.7e-06 Energy -1.4e+03
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 2
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20670655
+ MOCluster   2 E = -7.20679623
+ CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
+ CMF-CI Energy: -1377.32250289 | Change: RDM: 2.6e-09 Energy 2.3e-13
+
+
+ ------------------------------------------ 
+ CMF CI Iter: 3
+ ------------------------------------------ 
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ FCIAnsatz:: #Orbs = 6   #α = 3  #β = 3  Dimension: 400      
+ MOCluster   1 E = -7.20670655
+ MOCluster   2 E = -7.20679623
+ CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
+ CMF-CI Energy: -1377.32250289 | Change: RDM: 1.9e-11 Energy -2.3e-13
+
+*CMF-CI: Elec -11.53075365 Total -1377.32250289
+ Energy per Iteration:
+ Elec: -11.53075365 Total: -1377.32250289
+ Elec: -11.53075365 Total: -1377.32250289
+ Elec: -11.53075365 Total: -1377.32250289
+ Step:    3 E: -1377.322502887954 G:     6.49e-10   
+ 64.409905 seconds (131.48 M allocations: 7.043 GiB, 4.77% gc time, 94.36% compilation time: 0% of which was recompilation)
diff --git a/examples/tetracene_dimer/data_cmf_TD_12.jld2 b/examples/tetracene_dimer/data_cmf_TD_12.jld2
diff --git a/examples/tetracene_dimer/del.jl b/examples/tetracene_dimer/del.jl
@@ -0,0 +1,30 @@
+e_ci, v = FermiCG.ci_solve(ci_vector, cluster_ops, clustered_ham);
+@save "data_ci.jld2" v e_ci
+
+#v = BSTstate(v,R=2)
+
+v1 = BSTstate(v,R=1)
+v2 = BSTstate(v,R=1)
+FermiCG.set_vector!(v2, FermiCG.get_vector(v)[:,8])
+σ1 = FermiCG.build_compressed_1st_order_state(v1, cluster_ops, clustered_ham, 
+                                    nbody=4,
+                                    thresh=1e-7,
+                                    compress_twice=false)
+
+σ2 = FermiCG.build_compressed_1st_order_state(v2, cluster_ops, clustered_ham, 
+                                    nbody=4,
+                                    thresh=1e-7,
+                                    compress_twice=false)
+
+e_ci, v = FermiCG.ci_solve(v1, cluster_ops, clustered_ham);
+e_ci, v = FermiCG.ci_solve(v2, cluster_ops, clustered_ham);
+display(FermiCG.nonorth_overlap(σ1,v1))
+display(FermiCG.nonorth_overlap(σ2,v2))
+
+#σ = FermiCG.compress(σ, thresh=1e-2)
+#
+#FermiCG.zero!(σ)
+#FermiCG.nonorth_add!(v, σ)
+#
+#e_ci, v = FermiCG.ci_solve(v, cluster_ops, clustered_ham);
+#
diff --git a/examples/tetracene_dimer/del2.jl b/examples/tetracene_dimer/del2.jl
@@ -0,0 +1,54 @@
+
+using QCBase
+using Printf
+using FermiCG
+using NPZ
+using InCoreIntegrals
+using RDM
+using JLD2
+
+if false
+@load  "data_cmf_TD_12.jld2"
+M = 100
+#@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);
+
+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
+
+vcmf = BSTstate(clusters,FermiCG.FockConfig(init_fspace), cluster_bases, R=1);
+end
+
+σ = FermiCG.build_compressed_1st_order_state(vcmf, cluster_ops, clustered_ham, 
+                                    nbody=4,
+                                    thresh=1e-3)
+σ = FermiCG.compress(σ, thresh=1e-3)
+v2 = BSTstate(σ,R=3)
+FermiCG.eye!(v2)
+e_ci, v2 = FermiCG.ci_solve(v2, cluster_ops, clustered_ham);
+
+σ = FermiCG.build_compressed_1st_order_state(v2, cluster_ops, clustered_ham, 
+                                    nbody=4,
+                                    thresh=1e-3)
+σ = FermiCG.compress(σ, thresh=1e-4)
+FermiCG.zero!(σ)
+FermiCG.nonorth_add!(v2, σ)
+e_ci, v2 = FermiCG.ci_solve(v2, cluster_ops, clustered_ham);
+
+σ = FermiCG.build_compressed_1st_order_state(v2, cluster_ops, clustered_ham, 
+                                    nbody=4,
+                                    thresh=1e-3)
+σ = FermiCG.compress(σ, thresh=1e-2)
+FermiCG.zero!(σ)
+FermiCG.nonorth_add!(v2, σ)
+e_ci, v2 = FermiCG.ci_solve(v2, cluster_ops, clustered_ham);
+
diff --git a/examples/tetracene_dimer/density_mat18.npy b/examples/tetracene_dimer/density_mat18.npy
diff --git a/examples/tetracene_dimer/dimer.xyz b/examples/tetracene_dimer/dimer.xyz
@@ -0,0 +1,62 @@
+60
+
+C          3.86480       -1.02720        1.27180
+C          3.60170       -0.34020        0.07040
+C          2.93000       -1.06360        2.30730
+C          4.54410       -0.28950       -0.97720
+C          2.32170        0.33090       -0.09430
+C          3.20030       -1.73210        3.54060
+C          1.65210       -0.39240        2.14450
+C          4.27330        0.38740       -2.16700
+C          2.05960        1.01870       -1.29550
+C          1.37970        0.28170        0.95340
+C          2.27260       -1.73270        4.55160
+C          0.71620       -0.41900        3.22490
+C          2.99590        1.05910       -2.32920
+C          5.20900        0.41800       -3.24760
+C          1.01870       -1.06880        4.39470
+C          2.72630        1.73410       -3.55840
+C          4.90670        1.07300       -4.41500
+C          3.65410        1.73950       -4.56900
+C         -3.86650        1.01870       -1.29550
+C         -2.93020        1.05910       -2.32920
+C         -3.60440        0.33090       -0.09430
+C         -3.19980        1.73410       -3.55840
+C         -1.65280        0.38740       -2.16700
+C         -2.32430       -0.34020        0.07040
+C         -4.54630        0.28170        0.95340
+C         -2.27200        1.73950       -4.56900
+C         -0.71710        0.41800       -3.24760
+C         -1.38200       -0.28950       -0.97720
+C         -2.06130       -1.02720        1.27180
+C         -4.27400       -0.39240        2.14450
+C         -1.01930        1.07300       -4.41500
+C         -2.99610       -1.06360        2.30730
+C         -5.20980       -0.41900        3.22490
+C         -2.72580       -1.73210        3.54060
+C         -4.90730       -1.06880        4.39470
+C         -3.65350       -1.73270        4.55160
+H          4.82300       -1.53290        1.39770
+H          5.49910       -0.80290       -0.85660
+H          4.15900       -2.23700        3.66390
+H          1.10180        1.52560       -1.42170
+H          0.42460        0.79440        0.83100
+H          2.50000       -2.24040        5.48840
+H         -0.23700        0.09640        3.10140
+H          6.16210       -0.09790       -3.12730
+H          0.29870       -1.07700        5.21470
+H          1.76850        2.24120       -3.67870
+H          5.62580        1.08320       -5.23570
+H          3.42730        2.25190       -5.50340
+H         -4.82430        1.52560       -1.42170
+H         -4.15760        2.24120       -3.67870
+H         -5.50150        0.79440        0.83100
+H         -2.49880        2.25190       -5.50340
+H          0.23610       -0.09790       -3.12730
+H         -0.42700       -0.80290       -0.85660
+H         -1.10300       -1.53290        1.39770
+H         -0.30030        1.08320       -5.23570
+H         -6.16310        0.09640        3.10140
+H         -1.76710       -2.23700        3.66390
+H         -5.62740       -1.07700        5.21470
+H         -3.42610       -2.24040        5.48840
diff --git a/examples/tetracene_dimer/fock_mat18.npy b/examples/tetracene_dimer/fock_mat18.npy
diff --git a/examples/tetracene_dimer/integrals_h0_12.npy b/examples/tetracene_dimer/integrals_h0_12.npy
diff --git a/examples/tetracene_dimer/integrals_h1_12.npy b/examples/tetracene_dimer/integrals_h1_12.npy
diff --git a/examples/tetracene_dimer/integrals_h2_12.npy b/examples/tetracene_dimer/integrals_h2_12.npy
diff --git a/examples/tetracene_dimer/mo_coeffs_act_12.npy b/examples/tetracene_dimer/mo_coeffs_act_12.npy
diff --git a/examples/tetracene_dimer/mo_coeffs_doc_12.npy b/examples/tetracene_dimer/mo_coeffs_doc_12.npy