Adapt to changes in GaussianBasis. Update dependencies

FermiQC · Jul 18, 2022 · 7f500f1 · 7f500f1
1 parent 06f2b3b
commit 7f500f1
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Showing 2 changed files with 15 additions and 11 deletions.
diff --git a/Project.toml b/Project.toml
@@ -4,8 +4,10 @@ authors = ["gustavojra <gustavo.aroeira@gmail.com>"]
 version = "0.4.0"
 
 [deps]
+Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa"
 Formatting = "59287772-0a20-5a39-b81b-1366585eb4c0"
 GaussianBasis = "9bb1a3dc-0d1c-467e-84f5-0c4ef701360a"
+KrylovKit = "0b1a1467-8014-51b9-945f-bf0ae24f4b77"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 LoopVectorization = "bdcacae8-1622-11e9-2a5c-532679323890"
 Molecules = "5de6a177-b489-40a9-b2f4-524242b9b679"
@@ -17,13 +19,14 @@ TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [compat]
-Molecules = "^0.2"
-GaussianBasis = "^0.3"
+Combinatorics = "^1"
 Formatting = "^0.4.1"
+GaussianBasis = "^0.4"
+LoopVectorization = "0.12"
+Molecules = "0.3"
+Octavian = "0.3"
 PrettyTables = "1"
 Strided = "1"
 Suppressor = "0.2"
 TensorOperations = "^3.0.0"
 julia = "^1.6"
-LoopVectorization = "0.12"
-Octavian = "0.3"
diff --git a/src/Core/Integrals/AtomicIntegrals.jl b/src/Core/Integrals/AtomicIntegrals.jl
@@ -15,25 +15,25 @@ end
 
 function compute_S!(I::IntegralHelper{T, E, AtomicOrbitals}) where {T<:AbstractFloat, E<:AbstractERI}
     bs = I.orbitals.basisset
-    I.cache["S"] = overlap(bs, T)
+    I.cache["S"] = T.(overlap(bs))
 end
 
 function compute_T!(I::IntegralHelper{T, E, AtomicOrbitals}) where {T<:AbstractFloat, E<:AbstractERI}
     bs = I.orbitals.basisset
-    I.cache["T"] = kinetic(bs, T)
+    I.cache["T"] = T.(kinetic(bs))
 end
 
 function compute_V!(I::IntegralHelper{T, E, AtomicOrbitals}) where {T<:AbstractFloat, E<:AbstractERI}
     bs = I.orbitals.basisset
-    I.cache["V"] = nuclear(bs, T)
+    I.cache["V"] = T.(nuclear(bs))
 end
 
 function compute_ERI!(I::IntegralHelper{T, E, AtomicOrbitals}) where {T<:AbstractFloat, E<:AbstractDFERI}
 
     bs = I.orbitals.basisset
     auxbs = I.eri_type.basisset
-    J = ERI_2e2c(auxbs, T)
-    Pqp = ERI_2e3c(bs, auxbs, T)
+    J = T.(ERI_2e2c(auxbs))
+    Pqp = T.(ERI_2e3c(bs, auxbs))
     Jh = similar(J)
     Jh .= Array(real(J^(-1/2)))
     @tensor b[Q,p,q] := Pqp[p,q,P]*Jh[P,Q]
@@ -42,10 +42,11 @@ end
 
 function compute_ERI!(I::IntegralHelper{T, Chonky, AtomicOrbitals}) where T<:AbstractFloat
     bs = I.orbitals.basisset
-    I.cache["ERI"] = ERI_2e4c(bs, T)
+    I.cache["ERI"] = T.(ERI_2e4c(bs))
 end
 
 function compute_ERI!(I::IntegralHelper{T, SparseERI, AtomicOrbitals}) where T<:AbstractFloat
     bs = I.orbitals.basisset
-    I.cache["ERI"] = Fermi.FermiSparse(sparseERI_2e4c(bs, T)...)
+    ### WONT WORK FOR SINGLE PRECISION
+    I.cache["ERI"] = Fermi.FermiSparse(sparseERI_2e4c(bs)...)
 end