changed format string for demo errors

tjresearch · Jun 10, 2020 · 83317da · 83317da
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commit 83317da
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diff --git a/.gitignore b/.gitignore
@@ -1,5 +1,6 @@
 .vs/
 .vscode/
+qm9_data/
 **/.ipynb_checkpoints
 **/timer.dat
 **/psi.*.clean

diff --git a/multitask/Demo.ipynb b/multitask/Demo.ipynb
@@ -57,7 +57,7 @@
  "outputs": [],
  "source": [
  "def get_data_folder_path():\n",
- " return path.join(getcwd(), '..', '..', 'qm9_data')"
+ " return path.join(getcwd(), '..', 'qm9_data')"
  ]
  },
  {
@@ -406,9 +406,10 @@
  " for index in np.random.choice(133885, 10):\n",
  " pred = predict_property_neural(prop=prop, mol_id=index+1)\n",
  " actual = lookup_property(prop=prop, mol_id=index+1)\n",
- " err = abs((pred-actual)/actual*100)\n",
- " print(err)\n",
- " errors.append(err)\n"
+ " err = abs((pred-actual)/actual)\n",
+ " print(f\"error on molecule {index+1} is {err:.2%}\")\n",
+ " errors.append(err)\n",
+ " print(f'avg error of {prop} is {sum(errors)/len(errors):.2%}')\n"
  ]
  }
  ],

diff --git a/multitask/psi4_output/output_2.dat b/multitask/psi4_output/output_2.dat
@@ -1,25 +1,22 @@
 
  Memory set to 1.863 GiB by Python driver.
 
-*** tstart() called on LAPTOP-UD8U1GLI
-*** at Thu Dec 19 08:01:30 2019
+*** tstart() called on sohom-ideapad
+*** at Wed Jun 10 14:09:05 2020
 
  => Loading Basis Set <=
 
  Name: CC-PVQZ
  Role: ORBITAL
  Keyword: BASIS
- atoms 1 entry N line 289 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz.gbs 
- atoms 2-4 entry H line 22 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz.gbs 
-
- There are an even number of electrons - assuming singlet.
- Specify the multiplicity in the molecule input block.
+ atoms 1 entry N line 289 file /home/sohom/miniconda3/envs/senior_research_dev/share/psi4/basis/cc-pvqz.gbs 
+ atoms 2-4 entry H line 22 file /home/sohom/miniconda3/envs/senior_research_dev/share/psi4/basis/cc-pvqz.gbs 
 
 
  ---------------------------------------------------------
  SCF
- by Justin Turney, Rob Parrish, Andy Simmonett
-  and Daniel Smith
+  by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
  RKS Reference
  1 Threads, 1907 MiB Core
  ---------------------------------------------------------
@@ -33,16 +30,16 @@
 
  Center X Y Z Mass 
  ------------ ----------------- ----------------- ----------------- -----------------
- N -0.031610997092 0.021160963678 0.060337859285 14.003074004780
- H 0.026072521108 -0.990401583122 -0.029603099815 1.007825032070
- H 0.924604423308 0.355798405378 -0.030983698615 1.007825032070
- H -0.511462678492 0.340585336378 -0.777768552915 1.007825032070
+ N -0.031610997097 0.021160963682 0.060337859294 14.003074004430
+ H 0.026072521103 -0.990401583118 -0.029603099806 1.007825032230
+ H 0.924604423303 0.355798405382 -0.030983698606 1.007825032230
+ H -0.511462678497 0.340585336382 -0.777768552906 1.007825032230
 
  Running in c1 symmetry.
 
  Rotational constants: A = 9.79377 B = 9.79148 C = 6.38422 [cm^-1]
- Rotational constants: A = 293609.75252 B = 293541.11304 C = 191393.96890 [MHz]
- Nuclear repulsion = 11.905645320563558
+ Rotational constants: A = 293609.75471 B = 293541.11523 C = 191393.97033 [MHz]
+ Nuclear repulsion = 11.905645367360250
 
  Charge = 0
  Multiplicity = 1
@@ -102,26 +99,26 @@
 
  => Molecular Quadrature <=
 
- Radial Scheme = TREUTLER
- Pruning Scheme = FLAT
- Nuclear Scheme = TREUTLER
+ Radial Scheme  = TREUTLER
+ Pruning Scheme  = FLAT
+ Nuclear Scheme  = TREUTLER
 
- BS radius alpha = 1
- Pruning alpha = 1
- Radial Points = 75
- Spherical Points = 302
- Total Points = 89613
- Total Blocks = 730
- Max Points = 256
- Max Functions = 145
+ BS radius alpha  = 1
+ Pruning alpha  = 1
+ Radial Points  = 75
+ Spherical Points  = 302
+ Total Points  = 89613
+ Total Blocks  = 730
+ Max Points  = 256
+ Max Functions  = 145
 
  => Loading Basis Set <=
 
  Name: (CC-PVQZ AUX)
  Role: JKFIT
  Keyword: DF_BASIS_SCF
- atoms 1 entry N line 195 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz-jkfit.gbs 
- atoms 2-4 entry H line 51 file /home/sohompaul/psi4conda/share/psi4/basis/cc-pvqz-jkfit.gbs 
+ atoms 1 entry N line 195 file /home/sohom/miniconda3/envs/senior_research_dev/share/psi4/basis/cc-pvqz-jkfit.gbs 
+ atoms 2-4 entry H line 51 file /home/sohom/miniconda3/envs/senior_research_dev/share/psi4/basis/cc-pvqz-jkfit.gbs 
 
  ==> Pre-Iterations <==
 
@@ -135,19 +132,19 @@
 
  ==> Integral Setup <==
 
- DFHelper Memory: AOs need 0.057 [GiB]; user supplied 1.397 [GiB]. Using in-core AOs.
+ DFHelper Memory: AOs need 0.046 GiB; user supplied 1.059 GiB. Using in-core AOs.
 
  ==> MemDFJK: Density-Fitted J/K Matrices <==
 
  J tasked: Yes
  K tasked: Yes
  wK tasked: No
  OpenMP threads: 1
- Memory (MB):  1430
+ Memory [MiB]: 1083
  Algorithm: Core
  Schwarz Cutoff: 1E-12
  Mask sparsity (%): 0.0000
- Fitting Condition: 1E-12
+ Fitting Condition: 1E-10
 
  => Auxiliary Basis Set <=
 
@@ -159,7 +156,9 @@
  Spherical Harmonics?: true
  Max angular momentum: 5
 
- Minimum eigenvalue in the overlap matrix is 2.4645818362E-04.
+ Cached 100.0% of DFT collocation blocks in 0.338 [GiB].
+
+ Minimum eigenvalue in the overlap matrix is 2.4645818032E-04.
  Using Symmetric Orthogonalization.
 
  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
@@ -168,13 +167,15 @@
 
  Total Energy Delta E RMS |[F,P]|
 
- @DF-RKS iter 0: -56.55559888363770 -5.65556e+01 1.24395e-02 
- @DF-RKS iter 1: -56.51630369597327 3.92952e-02 2.91455e-03 
- @DF-RKS iter 2: -56.42065112826616 9.56526e-02 4.31472e-03 DIIS
- @DF-RKS iter 3: -56.59123236898122 -1.70581e-01 7.40591e-05 DIIS
- @DF-RKS iter 4: -56.59128756495672 -5.51960e-05 1.52759e-05 DIIS
- @DF-RKS iter 5: -56.59128926117538 -1.69622e-06 2.48377e-06 DIIS
- @DF-RKS iter 6: -56.59128931908420 -5.79088e-08 1.26764e-07 DIIS
+ @DF-RKS iter SAD: -56.16181048487946 -5.61618e+01 0.00000e+00 
+ @DF-RKS iter 1: -56.31922037167325 -1.57410e-01 5.72681e-03 DIIS
+ @DF-RKS iter 2: -55.96508067766470 3.54140e-01 7.81419e-03 DIIS
+ @DF-RKS iter 3: -56.58879246530675 -6.23712e-01 4.87339e-04 DIIS
+ @DF-RKS iter 4: -56.59127600554568 -2.48354e-03 3.98298e-05 DIIS
+ @DF-RKS iter 5: -56.59128878278717 -1.27772e-05 8.32758e-06 DIIS
+ @DF-RKS iter 6: -56.59128931716233 -5.34375e-07 4.63216e-07 DIIS
+ Energy and wave function converged.
+
 
  ==> Post-Iterations <==
 
@@ -183,77 +184,76 @@
 
  Doubly Occupied: 
 
- 1A -14.293157 2A -0.854446 3A -0.460614 
- 4A -0.460577 5A -0.274107 
+ 1A -14.293155 2A -0.854446 3A -0.460615 
+ 4A -0.460578 5A -0.274106 
 
  Virtual: 
 
  6A 0.014617 7A 0.091216 8A 0.091223 
- 9A 0.246899 10A 0.246922 11A 0.286664 
- 12A 0.363110 13A 0.402182 14A 0.402201 
- 15A 0.427291 16A 0.427305 17A 0.450256 
+ 9A 0.246899 10A 0.246922 11A 0.286665 
+ 12A 0.363110 13A 0.402181 14A 0.402200 
+ 15A 0.427290 16A 0.427305 17A 0.450256 
  18A 0.710529 19A 0.714156 20A 0.773817 
- 21A 0.773842 22A 0.891041 23A 0.891062 
+ 21A 0.773842 22A 0.891040 23A 0.891062 
  24A 0.958777 25A 1.037439 26A 1.037441 
  27A 1.095881 28A 1.095917 29A 1.106319 
  30A 1.345909 31A 1.374805 32A 1.374825 
  33A 1.838484 34A 1.964589 35A 1.964756 
  36A 2.078906 37A 2.098799 38A 2.098800 
- 39A 2.119801 40A 2.149050 41A 2.236143 
- 42A 2.236150 43A 2.264055 44A 2.264057 
+ 39A 2.119801 40A 2.149050 41A 2.236142 
+ 42A 2.236150 43A 2.264055 44A 2.264056 
  45A 2.278726 46A 2.371498 47A 2.371562 
- 48A 2.435014 49A 2.473968 50A 2.474038 
+ 48A 2.435013 49A 2.473968 50A 2.474038 
  51A 2.573234 52A 2.573279 53A 2.739162 
- 54A 2.824998 55A 2.868831 56A 2.868840 
+ 54A 2.824998 55A 2.868831 56A 2.868839 
  57A 3.041504 58A 3.179207 59A 3.179208 
- 60A 3.305644 61A 3.526535 62A 3.526554 
+ 60A 3.305644 61A 3.526535 62A 3.526553 
  63A 3.539954 64A 3.640438 65A 3.640546 
- 66A 3.793964 67A 3.881377 68A 4.061391 
+ 66A 3.793965 67A 3.881377 68A 4.061391 
  69A 4.061451 70A 4.182906 71A 4.450634 
- 72A 4.450663 73A 5.709194 74A 5.709304 
+ 72A 4.450662 73A 5.709194 74A 5.709304 
  75A 5.782201 76A 5.947302 77A 5.947470 
  78A 6.014234 79A 6.014569 80A 6.031053 
  81A 6.423551 82A 6.437125 83A 6.437342 
  84A 6.558241 85A 6.558259 86A 6.690317 
  87A 6.893903 88A 6.893920 89A 6.970542 
- 90A 7.068377 91A 7.073460 92A 7.073468 
- 93A 7.199798 94A 7.411493 95A 7.411576 
+ 90A 7.068377 91A 7.073459 92A 7.073468 
+ 93A 7.199797 94A 7.411492 95A 7.411576 
  96A 7.457978 97A 7.629424 98A 7.629469 
  99A 7.773329 100A 7.784786 101A 7.797277 
- 102A 7.845157 103A 7.845254 104A 7.934417 
- 105A 7.948608 106A 7.948618 107A 8.002549 
- 108A 8.002640 109A 8.091254 110A 8.188243 
+ 102A 7.845156 103A 7.845253 104A 7.934417 
+ 105A 7.948608 106A 7.948618 107A 8.002548 
+ 108A 8.002639 109A 8.091253 110A 8.188242 
  111A 8.254278 112A 8.254427 113A 8.296964 
  114A 8.297083 115A 8.326837 116A 8.326897 
  117A 8.359242 118A 8.445942 119A 8.646840 
  120A 8.646962 121A 8.755471 122A 9.010002 
  123A 9.104196 124A 9.104467 125A 9.467719 
- 126A 9.467776 127A 9.743612 128A 9.743756 
- 129A 9.833429 130A 9.839156 131A 10.153931 
- 132A 10.154018 133A 10.967896 134A 11.406000 
+ 126A 9.467775 127A 9.743612 128A 9.743757 
+ 129A 9.833429 130A 9.839157 131A 10.153931 
+ 132A 10.154018 133A 10.967895 134A 11.406000 
  135A 11.406064 136A 11.457789 137A 11.673787 
- 138A 11.673891 139A 11.935757 140A 12.095149 
- 141A 12.095214 142A 12.954490 143A 13.976004 
- 144A 13.976304 145A 33.687712 
+ 138A 11.673891 139A 11.935757 140A 12.095150 
+ 141A 12.095215 142A 12.954490 143A 13.976004 
+ 144A 13.976304 145A 33.687713 
 
  Final Occupation by Irrep:
  A 
  DOCC [ 5 ]
 
- Energy converged.
-
- @DF-RKS Final Energy: -56.59128931908420
+ @DF-RKS Final Energy: -56.59128931716233
 
  => Energetics <=
 
- Nuclear Repulsion Energy = 11.9056453205635577
- One-Electron Energy = -99.6352684436517961
- Two-Electron Energy = 37.6390353607139758
- DFT Exchange-Correlation Energy = -6.5007015567099442
+ Nuclear Repulsion Energy = 11.9056453673602505
+ One-Electron Energy = -99.6354266550954577
+ Two-Electron Energy = 37.6392085598100863
+ DFT Exchange-Correlation Energy = -6.5007165892372036
  Empirical Dispersion Energy = 0.0000000000000000
  VV10 Nonlocal Energy = 0.0000000000000000
- Total Energy = -56.5912893190841970
+ Total Energy = -56.5912893171623210
 
+Computation Completed
 
 
 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
@@ -273,12 +273,12 @@ Properties computed using the SCF density matrix
  X: 0.7134 Y: -0.4775 Z: -1.3618 Total: 1.6098
 
 
-*** tstop() called on LAPTOP-UD8U1GLI at Thu Dec 19 08:01:39 2019
+*** tstop() called on sohom-ideapad at Wed Jun 10 14:09:10 2020
 Module time:
- user time = 8.86 seconds = 0.15 minutes
- system time = 0.39 seconds = 0.01 minutes
- total time = 9 seconds = 0.15 minutes
+ user time = 3.96 seconds = 0.07 minutes
+ system time = 0.19 seconds = 0.00 minutes
+ total time = 5 seconds = 0.08 minutes
 Total time:
- user time = 8.86 seconds = 0.15 minutes
- system time = 0.39 seconds = 0.01 minutes
- total time = 9 seconds = 0.15 minutes
+ user time = 3.96 seconds = 0.07 minutes
+ system time = 0.19 seconds = 0.00 minutes
+ total time = 5 seconds = 0.08 minutes