Merge pull request #12 from nbraunsc/main

added in ansatz to cmf_oo_diis, orbital hessian, and new projection for invariant subspaces

Manifest.toml

@@ -16,7 +16,7 @@ version = "1.2.1"
 
 [[deps.ActiveSpaceSolvers]]
 deps = ["Arpack", "BenchmarkTools", "BlockDavidson", "Documenter", "InCoreIntegrals", "InteractiveUtils", "JLD2", "KrylovKit", "LinearAlgebra", "LinearMaps", "NPZ", "OrderedCollections", "Parameters", "Printf", "Profile", "QCBase", "StaticArrays", "TensorOperations", "TimerOutputs"]
-git-tree-sha1 = "f781036635964dfdd47b61e04473a028e2f22904"
+git-tree-sha1 = "2e7c4864a25152ea84b2d217e7e8d0339f55b2f9"
 repo-rev = "main"
 repo-url = "https://github.com/nmayhall-vt/ActiveSpaceSolvers.jl.git"
 uuid = "f8e94ea7-44cc-4f7e-92b7-2a8da6f47aca"

README.md

@@ -17,15 +17,16 @@ Perform `CMF` (Cluster Mean-Field) calculations. This is simply a variational op
 2. Create conda environment to install Julia and will hold the PySCF executable. Install Julia with conda makes sure the correct python version will be found when using PyCall. where `-tauto` let's Julia pick the max number of threads. Use `-t N` to select `N` manually. Removing defaults to 1 thread. 
 
 	```bash
-        conda create -n my_env python=3.7 
-        conda activate my_env
+	conda create -n my_env
+	conda activate my_env
+	conda install python==3.7
+	conda config --add channels conda-forge
+	conda install -c pyscf pyscf
+	conda install h5py==2.10.0
 	conda install julia
-	conda install numpy
-        pip install pyscf
-	julia --project=./ -tauto 
+	julia --project=./ -tauto  
 	```
 
-
 3. Build PyCall from Julia REPL
 
   	```julia
@@ -39,7 +40,7 @@ Perform `CMF` (Cluster Mean-Field) calculations. This is simply a variational op
 	```
 
 
-## Installation with Conda on an Apple M1 chip
+## Installation with Conda on an Apple M1 or M2 chip
 1. Download
 
 	```bash
@@ -51,12 +52,14 @@ Perform `CMF` (Cluster Mean-Field) calculations. This is simply a variational op
 2. Create conda environment to install Julia and will hold the PySCF executable. Install Julia with conda makes sure the correct python version will be found when using PyCall. where `-tauto` let's Julia pick the max number of threads. Use `-t N` to select `N` manually. Removing defaults to 1 thread. 
 
 	```bash
-	CONDA_SUBDIR=osx-64 conda create -n myenv_x86 python=3.7
-        conda activate my_env_X86
-        conda config --env --set subdir osx-64
+	conda create -n env_osx
+	conda activate env_osx
+	conda config --env --set subdir osx-64 
+	conda install python==3.7
+	conda config --add channels conda-forge
+	conda install -c pyscf pyscf
+	conda install h5py==2.10.0
 	conda install julia
-	conda install numpy
-        pip install pyscf
 	julia --project=./ -tauto 
 	```
 

examples/rasci_cmf.jl

@@ -0,0 +1,84 @@
+using QCBase
+using ClusterMeanField
+using ActiveSpaceSolvers
+using RDM
+using InCoreIntegrals
+using PyCall
+using JLD2
+using NPZ
+
+molecule = "
+C       -6.8604981940     -0.4376683883      0.0000000000
+C       -7.0417938838      0.9473143671      0.0000000000
+C       -5.5765818320     -0.9841959654      0.0000000000
+C       -5.9160648559      1.7742824642      0.0000000000
+C       -4.4255614400     -0.1700917199      0.0000000000
+C       -4.6336867757      1.2242295397      0.0000000000
+C       -3.0514687259     -0.7633813258      0.0000000000
+C       -2.8520613255     -2.1570405955      0.0000000000
+C       -1.5640941394     -2.6887327507      0.0000000000
+C       -0.4451033014     -1.8584342989      0.0000000000
+C       -0.5927492072     -0.4581981628      0.0000000000
+C       -1.9041039939      0.0505338987      0.0000000000
+H       -8.0463585128      1.3756739224      0.0000000000
+H       -5.4821758879     -2.0696091478      0.0000000000
+H       -6.0325833442      2.8604965477      0.0000000000
+H       -3.7849879120      1.9076345469      0.0000000000
+H       -3.6983932318     -2.8425398416      0.0000000000
+H       -1.4298106521     -3.7726953568      0.0000000000
+H        0.5426199813     -2.3168156796      0.0000000000
+H       -2.0368540411      1.1280906363      0.0000000000
+H       -7.7260669052     -1.1042415323      0.0000000000
+H        0.22700           0.16873           0.00000
+"
+atoms = []
+for (li,line) in enumerate(split(rstrip(lstrip(molecule)), "\n"))
+    l = split(line)
+    push!(atoms, Atom(li, l[1], parse.(Float64,l[2:4])))
+end
+
+basis = "cc-pvdz"
+# Create FermiCG.Molecule type
+pyscf = pyimport("pyscf")
+tools = pyimport("pyscf.tools")
+fcidump = pyimport("pyscf.tools.fcidump");
+
+pymol = pyscf.gto.Mole(atom=molecule,
+                       symmetry = false, spin =0,charge=0,
+                       basis = basis)
+pymol.build()
+
+h0 = npzread("examples/two_benzene/ints_h0.npy")
+h1 = npzread("examples/two_benzene/ints_h1.npy")
+h2 = npzread("examples/two_benzene/ints_h2.npy")
+ints = InCoreInts(h0, h1, h2)
+
+Cact = npzread("examples/two_benzene/mo_coeffs.npy")
+
+clusters_in    = [(1:6),(7:12)]
+n_clusters = 2
+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=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
+for i in ansatze
+    display(i)
+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);
+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)
+
+
+
+
+
+