Merge pull request #37 from frankwswang/dev (0.2.1 updates)

- Added SAD initial guess for HF 
- Fixed a bug for UHF gradient case 
- Updated libcint_jll version 
- Changed Molden.jl test method 
- Added support for higher angular momentum 
- Fixed bug for multi-center mul (Start implementing own integral engine) 
- Code optimizations

.github/workflows/CI.yml

@@ -17,6 +17,7 @@ jobs:
         version:
           - '1.5'
           - '1.6'
+          - '1.7'
           - '1'
         os:
           - ubuntu-latest

Project.toml

@@ -1,11 +1,12 @@
 name = "Quiqbox"
 uuid = "7cb8c394-fae1-4ab9-92f2-30189d7746cd"
-version = "0.2.0"
+version = "0.2.1"
 
 [deps]
 Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 PiecewiseQuadratics = "63c5698c-79a9-4248-aa10-bd2a91651b58"
+Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 SeparableOptimization = "b66076ac-575f-47ff-93e2-9c43ffc8d39e"
 Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2"
 SymbolicUtils = "d1185830-fcd6-423d-90d6-eec64667417b"
@@ -16,7 +17,7 @@ libcint_jll = "574b78ca-bebd-517c-801d-4735c93a9686"
 Combinatorics = "1"
 PiecewiseQuadratics = "0.1"
 SeparableOptimization = "0.1"
-SymbolicUtils = "0.13, 0.15, 0.16"
-Symbolics = "3"
+SymbolicUtils = "0.13, 0.15, 0.16, 0.17, 0.18"
+Symbolics = "3, 4"
 julia = "^1.5"
-libcint_jll = "~3.0.0"
+libcint_jll = "~3.0.0, ~4.4"

docs/src/coreFunction.md

@@ -1,11 +1,15 @@
 # Core Functions
 
 ```@docs
-Exponent
+genExponent
 ```
 
 ```@docs
-Contraction
+genContraction
+```
+
+```@docs
+genSpatialPoint
 ```
 
 ```@docs
@@ -68,6 +72,10 @@ sortBasisFuncs
 centerOf
 ```
 
+```@docs
+centerCoordOf
+```
+
 ```@autodocs
 Modules = [Quiqbox]
 Filter = t -> nameof(t) == :add

lib/libcint/Interface.jl

@@ -7,11 +7,11 @@ function cintFunc!(libcintFunc::Val,
     natm = natm |> Cint
     bas = bas .|> Cint
     nbas = nbas |> Cint
-    bufAP = ArrayPointer(buf, showReminder=false)
-    shlsAP = ArrayPointer(shls, showReminder=false)
-    atmAP = ArrayPointer(atm, showReminder=false)
-    basAP = ArrayPointer(bas, showReminder=false)
-    envAP = ArrayPointer(env, showReminder=false)
+    bufAP = ArrayPointer(buf, false)
+    shlsAP = ArrayPointer(shls, false)
+    atmAP = ArrayPointer(atm, false)
+    basAP = ArrayPointer(bas, false)
+    envAP = ArrayPointer(env, false)
     intPtrFunc!(libcintFunc, 
                 bufAP.ptr, shlsAP.ptr, atmAP.ptr, natm, basAP.ptr, nbas, envAP.ptr, opt)
     copyto!(buf, bufAP.arr)