From 7f500f15835581f0ea0f7f210fa2b6cf3c51fd88 Mon Sep 17 00:00:00 2001 From: Gustavo Date: Mon, 18 Jul 2022 17:50:08 -0400 Subject: [PATCH] Adapt to changes in GaussianBasis. Update dependencies --- Project.toml | 11 +++++++---- src/Core/Integrals/AtomicIntegrals.jl | 15 ++++++++------- 2 files changed, 15 insertions(+), 11 deletions(-) diff --git a/Project.toml b/Project.toml index 16adf5a..00b2b85 100644 --- a/Project.toml +++ b/Project.toml @@ -4,8 +4,10 @@ authors = ["gustavojra "] 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 index 57909e1..ac11d8a 100644 --- 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 \ No newline at end of file