Merge pull request #132 from frankwswang/dev

Changed the threshold of oscillation detecting.
frankwswang · Feb 22, 2023 · 45499d4 · 45499d4 · frankwswang · Feb 22, 2023
2 parents 598af9e + d3626cb
commit 45499d4
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/src/HartreeFock.jl b/src/HartreeFock.jl
@@ -943,8 +943,8 @@ function runHFcore(::Val{HFT},
                 ΔD = vars[begin].shared.Dtots[end] - vars[begin].shared.Dtots[end-1]
                 ΔDrms = sqrt( sum(ΔD .^ 2) ./ length(ΔD) )
             end
-
-            if n > 1 && (!isConverged || (bl = relDiff > 1e-3))
+                                                                           # ≈0.5kJ/mol
+            if n > 1 && (!isConverged || (bl = relDiff > max(sqrtBreakPoint, 2e-4)))
                 flag, Std = isOscillateConverged(Etots, 10breakPoint, 
                                                  minLen=HFminItr, 
                                                  maxRemains=HFinterEstoreSize)

diff --git a/test/unit-tests/Differentiation-test.jl b/test/unit-tests/Differentiation-test.jl
@@ -155,8 +155,8 @@ pars3 = markParams!(bs3, true)
 S3 = overlaps(bs3)
 HFres3 = runHF(bs3, nuc, nucCoords, DHFO, printInfo=false)
 grad3 = gradOfHFenergy(pars3, HFres3)
-grad3_fd = fDiffOfHFenergy(pars3, bs3, nuc, nucCoords, 1e-6)
-compr2Arrays3((grad3p=grad3[1:end-1], grad3_fdp=grad3_fd[1:end-1]), 20t3, true)
+grad3_fd = fDiffOfHFenergy(pars3, bs3, nuc, nucCoords, 1e-7)
+compr2Arrays3((grad3p=grad3[1:end-1], grad3_fdp=grad3_fd[1:end-1]), 10t3, true)
 @test isapprox(grad3[end], grad3_fd[end], atol=20t3)
 grad3_t = [-0.16065229121206354,  -0.24121983006131092, -0.14801056645961025, 
             0.004774655525683808, -0.08411038969476041, -0.33217356554081107, 
@@ -165,7 +165,7 @@ grad3_t = [-0.16065229121206354,  -0.24121983006131092, -0.14801056645961025,
             1.2107782206334075,    0.1356557596514777,   1.606031495974234, 
             0.05883838067278252,   0.7017475880547892,  -1.2886966023073554, 
             2.762948613007392,   -16.536548387473335]
-compr2Arrays3((grad3=grad3, grad3_t=grad3_t), 20t3, true)
+compr2Arrays3((grad3=grad3, grad3_t=grad3_t), 10t3, true)
 
 
 # Edge case of accurate gradient requiring high-precision computation