From d21a0ca3b6cf36b349cc56523470b3352be021ef Mon Sep 17 00:00:00 2001 From: Arnab Date: Thu, 11 Jan 2024 15:40:44 -0500 Subject: [PATCH] linearsolve added as an alternative of psuedoinverse --- examples/rasci_cmf.jl | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/rasci_cmf.jl b/examples/rasci_cmf.jl index e75e9ee..3a13605 100644 --- a/examples/rasci_cmf.jl +++ b/examples/rasci_cmf.jl @@ -61,9 +61,9 @@ cluster_list = [collect(1:6), collect(7:12)] clusters = [MOCluster(i,collect(cluster_list[i])) for i = 1:length(cluster_list)] init_fspace = [ (3,3) for i in 1:n_clusters] display(clusters) -ansatze = [RASCIAnsatz(6, 3, 3, (1,4,1), max_h=2, max_p=2), RASCIAnsatz(6,3,3,(1,4,1), max_h=2, max_p=2)] #FCI type RASCI calculation +# ansatze = [RASCIAnsatz(6, 3, 3, (1,4,1), max_h=2, max_p=2), RASCIAnsatz(6,3,3,(1,4,1), max_h=2, max_p=2)] #FCI type RASCI calculation #ansatze = [RASCIAnsatz(6, 3, 3, (1,4,1), max_h=1, max_p=1), RASCIAnsatz(6,3,3,(1,4,1), max_h=1, max_p=1)] #Single excitation RASCI calculation -#ansatze = [RASCIAnsatz(6, 3, 3, (1,4,1), max_h=0, max_p=0), RASCIAnsatz(6,3,3,(1,4,1), max_h=0, max_p=0)] #CAS type RASCI calculation +ansatze = [RASCIAnsatz(6, 3, 3, (1,4,1), max_h=0, max_p=0), RASCIAnsatz(6,3,3,(1,4,1), max_h=0, max_p=0)] #CAS type RASCI calculation for i in ansatze display(i) end @@ -72,7 +72,7 @@ end rdm1 = zeros(size(ints.h1)) #run cmf_oo -e_cmf, U_cmf, d1 = ClusterMeanField.cmf_oo_diis(ints, clusters, init_fspace, ansatze, RDM1(rdm1, rdm1), maxiter_oo = 100, zero_intra_rots=true, orb_hessian=true, tol_oo=1e-6, tol_ci=1e-8, verbose=0, diis_start=1); +e_cmf, U_cmf, d1 = ClusterMeanField.cmf_oo_newton(ints, clusters, init_fspace, ansatze, RDM1(n_orb(ints)), maxiter_oo = 100, zero_intra_rots=true, tol_oo=1e-6, tol_ci=1e-8, verbose=0, diis_start=1); ints_cmf = orbital_rotation(ints,U_cmf) C_cmf = Cact*U_cmf pyscf.tools.molden.from_mo(pymol, "examples/two_benzene/C_cmf.molden", C_cmf)