Merge pull request #143 from gustavojra/master

new FCI method, eCC

Project.toml

@@ -4,6 +4,7 @@ authors = ["gustavojra <[email protected]>"]
 version = "0.5.0"
 
 [deps]
+ArnoldiMethod = "ec485272-7323-5ecc-a04f-4719b315124d"
 Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa"
 Formatting = "59287772-0a20-5a39-b81b-1366585eb4c0"
 GaussianBasis = "9bb1a3dc-0d1c-467e-84f5-0c4ef701360a"
@@ -13,6 +14,7 @@ LoopVectorization = "bdcacae8-1622-11e9-2a5c-532679323890"
 Molecules = "5de6a177-b489-40a9-b2f4-524242b9b679"
 Octavian = "6fd5a793-0b7e-452c-907f-f8bfe9c57db4"
 PrettyTables = "08abe8d2-0d0c-5749-adfa-8a2ac140af0d"
+SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf"
 Strided = "5e0ebb24-38b0-5f93-81fe-25c709ecae67"
 Suppressor = "fd094767-a336-5f1f-9728-57cf17d0bbfb"
 TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
@@ -25,8 +27,8 @@ GaussianBasis = "^0.4"
 LoopVectorization = "0.12"
 Molecules = "0.3"
 Octavian = "0.3"
-PrettyTables = "1"
-Strided = "1"
+PrettyTables = "1, 2"
+Strided = "1, 2"
 Suppressor = "0.2"
-TensorOperations = "^3.0.0"
+TensorOperations = "3, 5"
 julia = "^1.6"

README.md

@@ -58,6 +58,8 @@ Currently, we have implementations of:
 | RMP2      |  Y    |  Y |
 | RCCSD     |  Y    |  Y |
 | RCCSD(T)  |  Y    |  Y |
+| RCCSD(T)  |  Y    |  Y |
+| FCI       |  Y    |  N |
 
 ## Install
 Install Fermi by running,

src/Fermi.jl

@@ -29,8 +29,8 @@ include("Core/Orbitals.jl")
 include("Core/Integrals/IntegralHelper.jl")
 include("Methods/HartreeFock/HartreeFock.jl")
 include("Methods/MollerPlesset/MollerPlesset.jl")
-include("Methods/CoupledCluster/CoupledCluster.jl")
 include("Methods/ConfigurationInteraction/ConfigurationInteraction.jl")
+include("Methods/CoupledCluster/CoupledCluster.jl")
 
 include("Tools/SinglePointEnergy.jl")
 include("Tools/FiniteDifferences.jl")

src/Methods/ConfigurationInteraction/ConfigurationInteraction.jl

@@ -15,7 +15,7 @@ function ci_header()
 raw"""
 ================================================================================
 //                       Configuration Interaction                            \\     
-//                        Module by G.J.R. Aroeira                            \\       
+//                 Module by G.J.R. Aroeira and M. M. Davis                   \\       
 ================================================================================
 """
     output(banner)