mlmm-toolkit 0.2.2.dev0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- hessian_ff/__init__.py +50 -0
- hessian_ff/analytical_hessian.py +609 -0
- hessian_ff/constants.py +46 -0
- hessian_ff/forcefield.py +339 -0
- hessian_ff/loaders.py +608 -0
- hessian_ff/native/Makefile +8 -0
- hessian_ff/native/__init__.py +28 -0
- hessian_ff/native/analytical_hessian.py +88 -0
- hessian_ff/native/analytical_hessian_ext.cpp +258 -0
- hessian_ff/native/bonded.py +82 -0
- hessian_ff/native/bonded_ext.cpp +640 -0
- hessian_ff/native/loader.py +349 -0
- hessian_ff/native/nonbonded.py +118 -0
- hessian_ff/native/nonbonded_ext.cpp +1150 -0
- hessian_ff/prmtop_parmed.py +23 -0
- hessian_ff/system.py +107 -0
- hessian_ff/terms/__init__.py +14 -0
- hessian_ff/terms/angle.py +73 -0
- hessian_ff/terms/bond.py +44 -0
- hessian_ff/terms/cmap.py +406 -0
- hessian_ff/terms/dihedral.py +141 -0
- hessian_ff/terms/nonbonded.py +209 -0
- hessian_ff/tests/__init__.py +0 -0
- hessian_ff/tests/conftest.py +75 -0
- hessian_ff/tests/data/small/complex.parm7 +1346 -0
- hessian_ff/tests/data/small/complex.pdb +125 -0
- hessian_ff/tests/data/small/complex.rst7 +63 -0
- hessian_ff/tests/test_coords_input.py +44 -0
- hessian_ff/tests/test_energy_force.py +49 -0
- hessian_ff/tests/test_hessian.py +137 -0
- hessian_ff/tests/test_smoke.py +18 -0
- hessian_ff/tests/test_validation.py +40 -0
- hessian_ff/workflows.py +889 -0
- mlmm/__init__.py +36 -0
- mlmm/__main__.py +7 -0
- mlmm/_version.py +34 -0
- mlmm/add_elem_info.py +374 -0
- mlmm/advanced_help.py +91 -0
- mlmm/align_freeze_atoms.py +601 -0
- mlmm/all.py +3535 -0
- mlmm/bond_changes.py +231 -0
- mlmm/bool_compat.py +223 -0
- mlmm/cli.py +574 -0
- mlmm/cli_utils.py +166 -0
- mlmm/default_group.py +337 -0
- mlmm/defaults.py +467 -0
- mlmm/define_layer.py +526 -0
- mlmm/dft.py +1041 -0
- mlmm/energy_diagram.py +253 -0
- mlmm/extract.py +2213 -0
- mlmm/fix_altloc.py +464 -0
- mlmm/freq.py +1406 -0
- mlmm/harmonic_constraints.py +140 -0
- mlmm/hessian_cache.py +44 -0
- mlmm/hessian_calc.py +174 -0
- mlmm/irc.py +638 -0
- mlmm/mlmm_calc.py +2262 -0
- mlmm/mm_parm.py +945 -0
- mlmm/oniom_export.py +1983 -0
- mlmm/oniom_import.py +457 -0
- mlmm/opt.py +1742 -0
- mlmm/path_opt.py +1353 -0
- mlmm/path_search.py +2299 -0
- mlmm/preflight.py +88 -0
- mlmm/py.typed +1 -0
- mlmm/pysis_runner.py +45 -0
- mlmm/scan.py +1047 -0
- mlmm/scan2d.py +1226 -0
- mlmm/scan3d.py +1265 -0
- mlmm/scan_common.py +184 -0
- mlmm/summary_log.py +736 -0
- mlmm/trj2fig.py +448 -0
- mlmm/tsopt.py +2871 -0
- mlmm/utils.py +2309 -0
- mlmm/xtb_embedcharge_correction.py +475 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/METADATA +1159 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/RECORD +372 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/WHEEL +5 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/entry_points.txt +2 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/licenses/LICENSE +674 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/top_level.txt +4 -0
- pysisyphus/Geometry.py +1667 -0
- pysisyphus/LICENSE +674 -0
- pysisyphus/TableFormatter.py +63 -0
- pysisyphus/TablePrinter.py +74 -0
- pysisyphus/__init__.py +12 -0
- pysisyphus/calculators/AFIR.py +452 -0
- pysisyphus/calculators/AnaPot.py +20 -0
- pysisyphus/calculators/AnaPot2.py +48 -0
- pysisyphus/calculators/AnaPot3.py +12 -0
- pysisyphus/calculators/AnaPot4.py +20 -0
- pysisyphus/calculators/AnaPotBase.py +337 -0
- pysisyphus/calculators/AnaPotCBM.py +25 -0
- pysisyphus/calculators/AtomAtomTransTorque.py +154 -0
- pysisyphus/calculators/CFOUR.py +250 -0
- pysisyphus/calculators/Calculator.py +844 -0
- pysisyphus/calculators/CerjanMiller.py +24 -0
- pysisyphus/calculators/Composite.py +123 -0
- pysisyphus/calculators/ConicalIntersection.py +171 -0
- pysisyphus/calculators/DFTBp.py +430 -0
- pysisyphus/calculators/DFTD3.py +66 -0
- pysisyphus/calculators/DFTD4.py +84 -0
- pysisyphus/calculators/Dalton.py +61 -0
- pysisyphus/calculators/Dimer.py +681 -0
- pysisyphus/calculators/Dummy.py +20 -0
- pysisyphus/calculators/EGO.py +76 -0
- pysisyphus/calculators/EnergyMin.py +224 -0
- pysisyphus/calculators/ExternalPotential.py +264 -0
- pysisyphus/calculators/FakeASE.py +35 -0
- pysisyphus/calculators/FourWellAnaPot.py +28 -0
- pysisyphus/calculators/FreeEndNEBPot.py +39 -0
- pysisyphus/calculators/Gaussian09.py +18 -0
- pysisyphus/calculators/Gaussian16.py +726 -0
- pysisyphus/calculators/HardSphere.py +159 -0
- pysisyphus/calculators/IDPPCalculator.py +49 -0
- pysisyphus/calculators/IPIClient.py +133 -0
- pysisyphus/calculators/IPIServer.py +234 -0
- pysisyphus/calculators/LEPSBase.py +24 -0
- pysisyphus/calculators/LEPSExpr.py +139 -0
- pysisyphus/calculators/LennardJones.py +80 -0
- pysisyphus/calculators/MOPAC.py +219 -0
- pysisyphus/calculators/MullerBrownSympyPot.py +51 -0
- pysisyphus/calculators/MultiCalc.py +85 -0
- pysisyphus/calculators/NFK.py +45 -0
- pysisyphus/calculators/OBabel.py +87 -0
- pysisyphus/calculators/ONIOMv2.py +1129 -0
- pysisyphus/calculators/ORCA.py +893 -0
- pysisyphus/calculators/ORCA5.py +6 -0
- pysisyphus/calculators/OpenMM.py +88 -0
- pysisyphus/calculators/OpenMolcas.py +281 -0
- pysisyphus/calculators/OverlapCalculator.py +908 -0
- pysisyphus/calculators/Psi4.py +218 -0
- pysisyphus/calculators/PyPsi4.py +37 -0
- pysisyphus/calculators/PySCF.py +341 -0
- pysisyphus/calculators/PyXTB.py +73 -0
- pysisyphus/calculators/QCEngine.py +106 -0
- pysisyphus/calculators/Rastrigin.py +22 -0
- pysisyphus/calculators/Remote.py +76 -0
- pysisyphus/calculators/Rosenbrock.py +15 -0
- pysisyphus/calculators/SocketCalc.py +97 -0
- pysisyphus/calculators/TIP3P.py +111 -0
- pysisyphus/calculators/TransTorque.py +161 -0
- pysisyphus/calculators/Turbomole.py +965 -0
- pysisyphus/calculators/VRIPot.py +37 -0
- pysisyphus/calculators/WFOWrapper.py +333 -0
- pysisyphus/calculators/WFOWrapper2.py +341 -0
- pysisyphus/calculators/XTB.py +418 -0
- pysisyphus/calculators/__init__.py +81 -0
- pysisyphus/calculators/cosmo_data.py +139 -0
- pysisyphus/calculators/parser.py +150 -0
- pysisyphus/color.py +19 -0
- pysisyphus/config.py +133 -0
- pysisyphus/constants.py +65 -0
- pysisyphus/cos/AdaptiveNEB.py +230 -0
- pysisyphus/cos/ChainOfStates.py +725 -0
- pysisyphus/cos/FreeEndNEB.py +25 -0
- pysisyphus/cos/FreezingString.py +103 -0
- pysisyphus/cos/GrowingChainOfStates.py +71 -0
- pysisyphus/cos/GrowingNT.py +309 -0
- pysisyphus/cos/GrowingString.py +508 -0
- pysisyphus/cos/NEB.py +189 -0
- pysisyphus/cos/SimpleZTS.py +64 -0
- pysisyphus/cos/__init__.py +22 -0
- pysisyphus/cos/stiffness.py +199 -0
- pysisyphus/drivers/__init__.py +17 -0
- pysisyphus/drivers/afir.py +855 -0
- pysisyphus/drivers/barriers.py +271 -0
- pysisyphus/drivers/birkholz.py +138 -0
- pysisyphus/drivers/cluster.py +318 -0
- pysisyphus/drivers/diabatization.py +133 -0
- pysisyphus/drivers/merge.py +368 -0
- pysisyphus/drivers/merge_mol2.py +322 -0
- pysisyphus/drivers/opt.py +375 -0
- pysisyphus/drivers/perf.py +91 -0
- pysisyphus/drivers/pka.py +52 -0
- pysisyphus/drivers/precon_pos_rot.py +669 -0
- pysisyphus/drivers/rates.py +480 -0
- pysisyphus/drivers/replace.py +219 -0
- pysisyphus/drivers/scan.py +212 -0
- pysisyphus/drivers/spectrum.py +166 -0
- pysisyphus/drivers/thermo.py +31 -0
- pysisyphus/dynamics/Gaussian.py +103 -0
- pysisyphus/dynamics/__init__.py +20 -0
- pysisyphus/dynamics/colvars.py +136 -0
- pysisyphus/dynamics/driver.py +297 -0
- pysisyphus/dynamics/helpers.py +256 -0
- pysisyphus/dynamics/lincs.py +105 -0
- pysisyphus/dynamics/mdp.py +364 -0
- pysisyphus/dynamics/rattle.py +121 -0
- pysisyphus/dynamics/thermostats.py +128 -0
- pysisyphus/dynamics/wigner.py +266 -0
- pysisyphus/elem_data.py +3473 -0
- pysisyphus/exceptions.py +2 -0
- pysisyphus/filtertrj.py +69 -0
- pysisyphus/helpers.py +623 -0
- pysisyphus/helpers_pure.py +649 -0
- pysisyphus/init_logging.py +50 -0
- pysisyphus/intcoords/Bend.py +69 -0
- pysisyphus/intcoords/Bend2.py +25 -0
- pysisyphus/intcoords/BondedFragment.py +32 -0
- pysisyphus/intcoords/Cartesian.py +41 -0
- pysisyphus/intcoords/CartesianCoords.py +140 -0
- pysisyphus/intcoords/Coords.py +56 -0
- pysisyphus/intcoords/DLC.py +197 -0
- pysisyphus/intcoords/DistanceFunction.py +34 -0
- pysisyphus/intcoords/DummyImproper.py +70 -0
- pysisyphus/intcoords/DummyTorsion.py +72 -0
- pysisyphus/intcoords/LinearBend.py +105 -0
- pysisyphus/intcoords/LinearDisplacement.py +80 -0
- pysisyphus/intcoords/OutOfPlane.py +59 -0
- pysisyphus/intcoords/PrimTypes.py +286 -0
- pysisyphus/intcoords/Primitive.py +137 -0
- pysisyphus/intcoords/RedundantCoords.py +659 -0
- pysisyphus/intcoords/RobustTorsion.py +59 -0
- pysisyphus/intcoords/Rotation.py +147 -0
- pysisyphus/intcoords/Stretch.py +31 -0
- pysisyphus/intcoords/Torsion.py +101 -0
- pysisyphus/intcoords/Torsion2.py +25 -0
- pysisyphus/intcoords/Translation.py +45 -0
- pysisyphus/intcoords/__init__.py +61 -0
- pysisyphus/intcoords/augment_bonds.py +126 -0
- pysisyphus/intcoords/derivatives.py +10512 -0
- pysisyphus/intcoords/eval.py +80 -0
- pysisyphus/intcoords/exceptions.py +37 -0
- pysisyphus/intcoords/findiffs.py +48 -0
- pysisyphus/intcoords/generate_derivatives.py +414 -0
- pysisyphus/intcoords/helpers.py +235 -0
- pysisyphus/intcoords/logging_conf.py +10 -0
- pysisyphus/intcoords/mp_derivatives.py +10836 -0
- pysisyphus/intcoords/setup.py +962 -0
- pysisyphus/intcoords/setup_fast.py +176 -0
- pysisyphus/intcoords/update.py +272 -0
- pysisyphus/intcoords/valid.py +89 -0
- pysisyphus/interpolate/Geodesic.py +93 -0
- pysisyphus/interpolate/IDPP.py +55 -0
- pysisyphus/interpolate/Interpolator.py +116 -0
- pysisyphus/interpolate/LST.py +70 -0
- pysisyphus/interpolate/Redund.py +152 -0
- pysisyphus/interpolate/__init__.py +9 -0
- pysisyphus/interpolate/helpers.py +34 -0
- pysisyphus/io/__init__.py +22 -0
- pysisyphus/io/aomix.py +178 -0
- pysisyphus/io/cjson.py +24 -0
- pysisyphus/io/crd.py +101 -0
- pysisyphus/io/cube.py +220 -0
- pysisyphus/io/fchk.py +184 -0
- pysisyphus/io/hdf5.py +49 -0
- pysisyphus/io/hessian.py +72 -0
- pysisyphus/io/mol2.py +146 -0
- pysisyphus/io/molden.py +293 -0
- pysisyphus/io/orca.py +189 -0
- pysisyphus/io/pdb.py +269 -0
- pysisyphus/io/psf.py +79 -0
- pysisyphus/io/pubchem.py +31 -0
- pysisyphus/io/qcschema.py +34 -0
- pysisyphus/io/sdf.py +29 -0
- pysisyphus/io/xyz.py +61 -0
- pysisyphus/io/zmat.py +175 -0
- pysisyphus/irc/DWI.py +108 -0
- pysisyphus/irc/DampedVelocityVerlet.py +134 -0
- pysisyphus/irc/Euler.py +22 -0
- pysisyphus/irc/EulerPC.py +345 -0
- pysisyphus/irc/GonzalezSchlegel.py +187 -0
- pysisyphus/irc/IMKMod.py +164 -0
- pysisyphus/irc/IRC.py +878 -0
- pysisyphus/irc/IRCDummy.py +10 -0
- pysisyphus/irc/Instanton.py +307 -0
- pysisyphus/irc/LQA.py +53 -0
- pysisyphus/irc/ModeKill.py +136 -0
- pysisyphus/irc/ParamPlot.py +53 -0
- pysisyphus/irc/RK4.py +36 -0
- pysisyphus/irc/__init__.py +31 -0
- pysisyphus/irc/initial_displ.py +219 -0
- pysisyphus/linalg.py +411 -0
- pysisyphus/line_searches/Backtracking.py +88 -0
- pysisyphus/line_searches/HagerZhang.py +184 -0
- pysisyphus/line_searches/LineSearch.py +232 -0
- pysisyphus/line_searches/StrongWolfe.py +108 -0
- pysisyphus/line_searches/__init__.py +9 -0
- pysisyphus/line_searches/interpol.py +15 -0
- pysisyphus/modefollow/NormalMode.py +40 -0
- pysisyphus/modefollow/__init__.py +10 -0
- pysisyphus/modefollow/davidson.py +199 -0
- pysisyphus/modefollow/lanczos.py +95 -0
- pysisyphus/optimizers/BFGS.py +99 -0
- pysisyphus/optimizers/BacktrackingOptimizer.py +113 -0
- pysisyphus/optimizers/ConjugateGradient.py +98 -0
- pysisyphus/optimizers/CubicNewton.py +75 -0
- pysisyphus/optimizers/FIRE.py +113 -0
- pysisyphus/optimizers/HessianOptimizer.py +1176 -0
- pysisyphus/optimizers/LBFGS.py +228 -0
- pysisyphus/optimizers/LayerOpt.py +411 -0
- pysisyphus/optimizers/MicroOptimizer.py +169 -0
- pysisyphus/optimizers/NCOptimizer.py +90 -0
- pysisyphus/optimizers/Optimizer.py +1084 -0
- pysisyphus/optimizers/PreconLBFGS.py +260 -0
- pysisyphus/optimizers/PreconSteepestDescent.py +7 -0
- pysisyphus/optimizers/QuickMin.py +74 -0
- pysisyphus/optimizers/RFOptimizer.py +181 -0
- pysisyphus/optimizers/RSA.py +99 -0
- pysisyphus/optimizers/StabilizedQNMethod.py +248 -0
- pysisyphus/optimizers/SteepestDescent.py +23 -0
- pysisyphus/optimizers/StringOptimizer.py +173 -0
- pysisyphus/optimizers/__init__.py +41 -0
- pysisyphus/optimizers/closures.py +301 -0
- pysisyphus/optimizers/cls_map.py +58 -0
- pysisyphus/optimizers/exceptions.py +6 -0
- pysisyphus/optimizers/gdiis.py +280 -0
- pysisyphus/optimizers/guess_hessians.py +311 -0
- pysisyphus/optimizers/hessian_updates.py +355 -0
- pysisyphus/optimizers/poly_fit.py +285 -0
- pysisyphus/optimizers/precon.py +153 -0
- pysisyphus/optimizers/restrict_step.py +24 -0
- pysisyphus/pack.py +172 -0
- pysisyphus/peakdetect.py +948 -0
- pysisyphus/plot.py +1031 -0
- pysisyphus/run.py +2106 -0
- pysisyphus/socket_helper.py +74 -0
- pysisyphus/stocastic/FragmentKick.py +132 -0
- pysisyphus/stocastic/Kick.py +81 -0
- pysisyphus/stocastic/Pipeline.py +303 -0
- pysisyphus/stocastic/__init__.py +21 -0
- pysisyphus/stocastic/align.py +127 -0
- pysisyphus/testing.py +96 -0
- pysisyphus/thermo.py +156 -0
- pysisyphus/trj.py +824 -0
- pysisyphus/tsoptimizers/RSIRFOptimizer.py +56 -0
- pysisyphus/tsoptimizers/RSPRFOptimizer.py +182 -0
- pysisyphus/tsoptimizers/TRIM.py +59 -0
- pysisyphus/tsoptimizers/TSHessianOptimizer.py +463 -0
- pysisyphus/tsoptimizers/__init__.py +23 -0
- pysisyphus/wavefunction/Basis.py +239 -0
- pysisyphus/wavefunction/DIIS.py +76 -0
- pysisyphus/wavefunction/__init__.py +25 -0
- pysisyphus/wavefunction/build_ext.py +42 -0
- pysisyphus/wavefunction/cart2sph.py +190 -0
- pysisyphus/wavefunction/diabatization.py +304 -0
- pysisyphus/wavefunction/excited_states.py +435 -0
- pysisyphus/wavefunction/gen_ints.py +1811 -0
- pysisyphus/wavefunction/helpers.py +104 -0
- pysisyphus/wavefunction/ints/__init__.py +0 -0
- pysisyphus/wavefunction/ints/boys.py +193 -0
- pysisyphus/wavefunction/ints/boys_table_N_64_xasym_27.1_step_0.01.npy +0 -0
- pysisyphus/wavefunction/ints/cart_gto3d.py +176 -0
- pysisyphus/wavefunction/ints/coulomb3d.py +25928 -0
- pysisyphus/wavefunction/ints/diag_quadrupole3d.py +10036 -0
- pysisyphus/wavefunction/ints/dipole3d.py +8762 -0
- pysisyphus/wavefunction/ints/int2c2e3d.py +7198 -0
- pysisyphus/wavefunction/ints/int3c2e3d_sph.py +65040 -0
- pysisyphus/wavefunction/ints/kinetic3d.py +8240 -0
- pysisyphus/wavefunction/ints/ovlp3d.py +3777 -0
- pysisyphus/wavefunction/ints/quadrupole3d.py +15054 -0
- pysisyphus/wavefunction/ints/self_ovlp3d.py +198 -0
- pysisyphus/wavefunction/localization.py +458 -0
- pysisyphus/wavefunction/multipole.py +159 -0
- pysisyphus/wavefunction/normalization.py +36 -0
- pysisyphus/wavefunction/pop_analysis.py +134 -0
- pysisyphus/wavefunction/shells.py +1171 -0
- pysisyphus/wavefunction/wavefunction.py +504 -0
- pysisyphus/wrapper/__init__.py +11 -0
- pysisyphus/wrapper/exceptions.py +2 -0
- pysisyphus/wrapper/jmol.py +120 -0
- pysisyphus/wrapper/mwfn.py +169 -0
- pysisyphus/wrapper/packmol.py +71 -0
- pysisyphus/xyzloader.py +168 -0
- pysisyphus/yaml_mods.py +45 -0
- thermoanalysis/LICENSE +674 -0
- thermoanalysis/QCData.py +244 -0
- thermoanalysis/__init__.py +0 -0
- thermoanalysis/config.py +3 -0
- thermoanalysis/constants.py +20 -0
- thermoanalysis/thermo.py +1011 -0
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def ovlp3d_00(ax, da, A, bx, db, B):
|
|
23
|
+
"""Cartesian 3D (ss) overlap integral.
|
|
24
|
+
|
|
25
|
+
Generated code; DO NOT modify by hand!"""
|
|
26
|
+
|
|
27
|
+
result = numpy.zeros((1, 1), dtype=float)
|
|
28
|
+
|
|
29
|
+
x0 = (ax + bx) ** (-1.0)
|
|
30
|
+
x1 = ax * bx * x0
|
|
31
|
+
|
|
32
|
+
# 1 item(s)
|
|
33
|
+
result[0, 0] = numpy.sum(
|
|
34
|
+
5.568327996831708
|
|
35
|
+
* da
|
|
36
|
+
* db
|
|
37
|
+
* x0**1.5
|
|
38
|
+
* numpy.exp(-x1 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
39
|
+
)
|
|
40
|
+
return result
|
|
41
|
+
|
|
42
|
+
|
|
43
|
+
def ovlp3d_01(ax, da, A, bx, db, B):
|
|
44
|
+
"""Cartesian 3D (sp) overlap integral.
|
|
45
|
+
|
|
46
|
+
Generated code; DO NOT modify by hand!"""
|
|
47
|
+
|
|
48
|
+
result = numpy.zeros((1, 3), dtype=float)
|
|
49
|
+
|
|
50
|
+
x0 = (ax + bx) ** (-1.0)
|
|
51
|
+
x1 = ax * bx * x0
|
|
52
|
+
x2 = (
|
|
53
|
+
5.568327996831708
|
|
54
|
+
* da
|
|
55
|
+
* db
|
|
56
|
+
* x0**1.5
|
|
57
|
+
* numpy.exp(-x1 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
58
|
+
)
|
|
59
|
+
|
|
60
|
+
# 3 item(s)
|
|
61
|
+
result[0, 0] = numpy.sum(x2 * (x0 * (ax * A[0] + bx * B[0]) - B[0]))
|
|
62
|
+
result[0, 1] = numpy.sum(x2 * (x0 * (ax * A[1] + bx * B[1]) - B[1]))
|
|
63
|
+
result[0, 2] = numpy.sum(x2 * (x0 * (ax * A[2] + bx * B[2]) - B[2]))
|
|
64
|
+
return result
|
|
65
|
+
|
|
66
|
+
|
|
67
|
+
def ovlp3d_02(ax, da, A, bx, db, B):
|
|
68
|
+
"""Cartesian 3D (sd) overlap integral.
|
|
69
|
+
|
|
70
|
+
Generated code; DO NOT modify by hand!"""
|
|
71
|
+
|
|
72
|
+
result = numpy.zeros((1, 6), dtype=float)
|
|
73
|
+
|
|
74
|
+
x0 = (ax + bx) ** (-1.0)
|
|
75
|
+
x1 = -x0 * (ax * A[0] + bx * B[0]) + B[0]
|
|
76
|
+
x2 = 0.5 * x0
|
|
77
|
+
x3 = ax * bx * x0
|
|
78
|
+
x4 = (
|
|
79
|
+
5.568327996831708
|
|
80
|
+
* da
|
|
81
|
+
* db
|
|
82
|
+
* x0**1.5
|
|
83
|
+
* numpy.exp(-x3 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
84
|
+
)
|
|
85
|
+
x5 = 0.5773502691896258 * x4
|
|
86
|
+
x6 = -x0 * (ax * A[1] + bx * B[1]) + B[1]
|
|
87
|
+
x7 = x1 * x4
|
|
88
|
+
x8 = -x0 * (ax * A[2] + bx * B[2]) + B[2]
|
|
89
|
+
|
|
90
|
+
# 6 item(s)
|
|
91
|
+
result[0, 0] = numpy.sum(x5 * (x1**2 + x2))
|
|
92
|
+
result[0, 1] = numpy.sum(x6 * x7)
|
|
93
|
+
result[0, 2] = numpy.sum(x7 * x8)
|
|
94
|
+
result[0, 3] = numpy.sum(x5 * (x2 + x6**2))
|
|
95
|
+
result[0, 4] = numpy.sum(x4 * x6 * x8)
|
|
96
|
+
result[0, 5] = numpy.sum(x5 * (x2 + x8**2))
|
|
97
|
+
return result
|
|
98
|
+
|
|
99
|
+
|
|
100
|
+
def ovlp3d_03(ax, da, A, bx, db, B):
|
|
101
|
+
"""Cartesian 3D (sf) overlap integral.
|
|
102
|
+
|
|
103
|
+
Generated code; DO NOT modify by hand!"""
|
|
104
|
+
|
|
105
|
+
result = numpy.zeros((1, 10), dtype=float)
|
|
106
|
+
|
|
107
|
+
x0 = (ax + bx) ** (-1.0)
|
|
108
|
+
x1 = -x0 * (ax * A[0] + bx * B[0]) + B[0]
|
|
109
|
+
x2 = x1**2
|
|
110
|
+
x3 = 1.5 * x0
|
|
111
|
+
x4 = 5.568327996831708
|
|
112
|
+
x5 = numpy.sqrt(x0)
|
|
113
|
+
x6 = ax * bx * x0
|
|
114
|
+
x7 = numpy.exp(-x6 * (A[0] - B[0]) ** 2)
|
|
115
|
+
x8 = numpy.exp(-x6 * (A[1] - B[1]) ** 2)
|
|
116
|
+
x9 = numpy.exp(-x6 * (A[2] - B[2]) ** 2)
|
|
117
|
+
x10 = da * db * x0 * x1 * x4 * x5 * x7 * x8 * x9
|
|
118
|
+
x11 = 0.2581988897471611
|
|
119
|
+
x12 = -x0 * (ax * A[1] + bx * B[1]) + B[1]
|
|
120
|
+
x13 = da * db * x0 * x4 * x5 * x7 * x8 * x9
|
|
121
|
+
x14 = x12 * x13
|
|
122
|
+
x15 = 0.5 * x0
|
|
123
|
+
x16 = 0.5773502691896258
|
|
124
|
+
x17 = x16 * (x15 + x2)
|
|
125
|
+
x18 = -x0 * (ax * A[2] + bx * B[2]) + B[2]
|
|
126
|
+
x19 = x13 * x18
|
|
127
|
+
x20 = x12**2
|
|
128
|
+
x21 = x15 + x20
|
|
129
|
+
x22 = x10 * x16
|
|
130
|
+
x23 = x18**2
|
|
131
|
+
x24 = x15 + x23
|
|
132
|
+
|
|
133
|
+
# 10 item(s)
|
|
134
|
+
result[0, 0] = numpy.sum(-x10 * x11 * (x2 + x3))
|
|
135
|
+
result[0, 1] = numpy.sum(-x14 * x17)
|
|
136
|
+
result[0, 2] = numpy.sum(-x17 * x19)
|
|
137
|
+
result[0, 3] = numpy.sum(-x21 * x22)
|
|
138
|
+
result[0, 4] = numpy.sum(-x10 * x12 * x18)
|
|
139
|
+
result[0, 5] = numpy.sum(-x22 * x24)
|
|
140
|
+
result[0, 6] = numpy.sum(-x11 * x14 * (x20 + x3))
|
|
141
|
+
result[0, 7] = numpy.sum(-x16 * x19 * x21)
|
|
142
|
+
result[0, 8] = numpy.sum(-x14 * x16 * x24)
|
|
143
|
+
result[0, 9] = numpy.sum(-x11 * x19 * (x23 + x3))
|
|
144
|
+
return result
|
|
145
|
+
|
|
146
|
+
|
|
147
|
+
def ovlp3d_04(ax, da, A, bx, db, B):
|
|
148
|
+
"""Cartesian 3D (sg) overlap integral.
|
|
149
|
+
|
|
150
|
+
Generated code; DO NOT modify by hand!"""
|
|
151
|
+
|
|
152
|
+
result = numpy.zeros((1, 15), dtype=float)
|
|
153
|
+
|
|
154
|
+
x0 = 0.5 / (ax + bx)
|
|
155
|
+
x1 = (ax + bx) ** (-1.0)
|
|
156
|
+
x2 = x1 * (ax * A[0] + bx * B[0]) - B[0]
|
|
157
|
+
x3 = ax * bx * x1
|
|
158
|
+
x4 = numpy.exp(-x3 * (A[0] - B[0]) ** 2)
|
|
159
|
+
x5 = 1.772453850905516 * numpy.sqrt(x1)
|
|
160
|
+
x6 = x4 * x5
|
|
161
|
+
x7 = x2**2 * x6
|
|
162
|
+
x8 = x0 * x6
|
|
163
|
+
x9 = x7 + x8
|
|
164
|
+
x10 = x2 * (2.0 * x8 + x9)
|
|
165
|
+
x11 = numpy.exp(-x3 * (A[1] - B[1]) ** 2)
|
|
166
|
+
x12 = da * db
|
|
167
|
+
x13 = numpy.exp(-x3 * (A[2] - B[2]) ** 2)
|
|
168
|
+
x14 = 3.141592653589793 * x1 * x13
|
|
169
|
+
x15 = x12 * x14
|
|
170
|
+
x16 = x11 * x15
|
|
171
|
+
x17 = 0.09759000729485332
|
|
172
|
+
x18 = x1 * (ax * A[1] + bx * B[1]) - B[1]
|
|
173
|
+
x19 = 0.2581988897471611
|
|
174
|
+
x20 = x18 * x19
|
|
175
|
+
x21 = x10 * x16
|
|
176
|
+
x22 = x1 * (ax * A[2] + bx * B[2]) - B[2]
|
|
177
|
+
x23 = x19 * x22
|
|
178
|
+
x24 = x11 * x5
|
|
179
|
+
x25 = x18**2 * x24
|
|
180
|
+
x26 = x0 * x24
|
|
181
|
+
x27 = x25 + x26
|
|
182
|
+
x28 = x13 * x5
|
|
183
|
+
x29 = 0.3333333333333333 * x12
|
|
184
|
+
x30 = x29 * x9
|
|
185
|
+
x31 = 1.732050807568877
|
|
186
|
+
x32 = x18 * x31
|
|
187
|
+
x33 = x14 * x22
|
|
188
|
+
x34 = x22**2 * x28
|
|
189
|
+
x35 = x0 * x28
|
|
190
|
+
x36 = x34 + x35
|
|
191
|
+
x37 = x2 * x4
|
|
192
|
+
x38 = x19 * x37
|
|
193
|
+
x39 = x18 * (2.0 * x26 + x27)
|
|
194
|
+
x40 = x15 * x39
|
|
195
|
+
x41 = x27 * x29
|
|
196
|
+
x42 = 3.141592653589793 * x1 * x11
|
|
197
|
+
x43 = x22 * (2.0 * x35 + x36)
|
|
198
|
+
x44 = x12 * x42
|
|
199
|
+
x45 = x43 * x44
|
|
200
|
+
x46 = x17 * x4
|
|
201
|
+
|
|
202
|
+
# 15 item(s)
|
|
203
|
+
result[0, 0] = numpy.sum(x16 * x17 * (3.0 * x0 * (x7 + x8) + x10 * x2))
|
|
204
|
+
result[0, 1] = numpy.sum(x20 * x21)
|
|
205
|
+
result[0, 2] = numpy.sum(x21 * x23)
|
|
206
|
+
result[0, 3] = numpy.sum(x27 * x28 * x30)
|
|
207
|
+
result[0, 4] = numpy.sum(x11 * x30 * x32 * x33)
|
|
208
|
+
result[0, 5] = numpy.sum(x24 * x30 * x36)
|
|
209
|
+
result[0, 6] = numpy.sum(x38 * x40)
|
|
210
|
+
result[0, 7] = numpy.sum(x31 * x33 * x37 * x41)
|
|
211
|
+
result[0, 8] = numpy.sum(x29 * x32 * x36 * x37 * x42)
|
|
212
|
+
result[0, 9] = numpy.sum(x38 * x45)
|
|
213
|
+
result[0, 10] = numpy.sum(x15 * x46 * (3.0 * x0 * (x25 + x26) + x18 * x39))
|
|
214
|
+
result[0, 11] = numpy.sum(x23 * x4 * x40)
|
|
215
|
+
result[0, 12] = numpy.sum(x36 * x41 * x6)
|
|
216
|
+
result[0, 13] = numpy.sum(x20 * x4 * x45)
|
|
217
|
+
result[0, 14] = numpy.sum(x44 * x46 * (3.0 * x0 * (x34 + x35) + x22 * x43))
|
|
218
|
+
return result
|
|
219
|
+
|
|
220
|
+
|
|
221
|
+
def ovlp3d_10(ax, da, A, bx, db, B):
|
|
222
|
+
"""Cartesian 3D (ps) overlap integral.
|
|
223
|
+
|
|
224
|
+
Generated code; DO NOT modify by hand!"""
|
|
225
|
+
|
|
226
|
+
result = numpy.zeros((3, 1), dtype=float)
|
|
227
|
+
|
|
228
|
+
x0 = (ax + bx) ** (-1.0)
|
|
229
|
+
x1 = ax * bx * x0
|
|
230
|
+
x2 = (
|
|
231
|
+
5.568327996831708
|
|
232
|
+
* da
|
|
233
|
+
* db
|
|
234
|
+
* x0**1.5
|
|
235
|
+
* numpy.exp(-x1 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
236
|
+
)
|
|
237
|
+
|
|
238
|
+
# 3 item(s)
|
|
239
|
+
result[0, 0] = numpy.sum(x2 * (x0 * (ax * A[0] + bx * B[0]) - A[0]))
|
|
240
|
+
result[1, 0] = numpy.sum(x2 * (x0 * (ax * A[1] + bx * B[1]) - A[1]))
|
|
241
|
+
result[2, 0] = numpy.sum(x2 * (x0 * (ax * A[2] + bx * B[2]) - A[2]))
|
|
242
|
+
return result
|
|
243
|
+
|
|
244
|
+
|
|
245
|
+
def ovlp3d_11(ax, da, A, bx, db, B):
|
|
246
|
+
"""Cartesian 3D (pp) overlap integral.
|
|
247
|
+
|
|
248
|
+
Generated code; DO NOT modify by hand!"""
|
|
249
|
+
|
|
250
|
+
result = numpy.zeros((3, 3), dtype=float)
|
|
251
|
+
|
|
252
|
+
x0 = (ax + bx) ** (-1.0)
|
|
253
|
+
x1 = 0.5 * x0
|
|
254
|
+
x2 = -x0 * (ax * A[0] + bx * B[0])
|
|
255
|
+
x3 = x2 + A[0]
|
|
256
|
+
x4 = x2 + B[0]
|
|
257
|
+
x5 = ax * bx * x0
|
|
258
|
+
x6 = (
|
|
259
|
+
5.568327996831708
|
|
260
|
+
* da
|
|
261
|
+
* db
|
|
262
|
+
* x0**1.5
|
|
263
|
+
* numpy.exp(-x5 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
264
|
+
)
|
|
265
|
+
x7 = -x0 * (ax * A[1] + bx * B[1])
|
|
266
|
+
x8 = x7 + B[1]
|
|
267
|
+
x9 = x3 * x6
|
|
268
|
+
x10 = -x0 * (ax * A[2] + bx * B[2])
|
|
269
|
+
x11 = x10 + B[2]
|
|
270
|
+
x12 = x7 + A[1]
|
|
271
|
+
x13 = x12 * x6
|
|
272
|
+
x14 = x10 + A[2]
|
|
273
|
+
x15 = x14 * x6
|
|
274
|
+
|
|
275
|
+
# 9 item(s)
|
|
276
|
+
result[0, 0] = numpy.sum(x6 * (x1 + x3 * x4))
|
|
277
|
+
result[0, 1] = numpy.sum(x8 * x9)
|
|
278
|
+
result[0, 2] = numpy.sum(x11 * x9)
|
|
279
|
+
result[1, 0] = numpy.sum(x13 * x4)
|
|
280
|
+
result[1, 1] = numpy.sum(x6 * (x1 + x12 * x8))
|
|
281
|
+
result[1, 2] = numpy.sum(x11 * x13)
|
|
282
|
+
result[2, 0] = numpy.sum(x15 * x4)
|
|
283
|
+
result[2, 1] = numpy.sum(x15 * x8)
|
|
284
|
+
result[2, 2] = numpy.sum(x6 * (x1 + x11 * x14))
|
|
285
|
+
return result
|
|
286
|
+
|
|
287
|
+
|
|
288
|
+
def ovlp3d_12(ax, da, A, bx, db, B):
|
|
289
|
+
"""Cartesian 3D (pd) overlap integral.
|
|
290
|
+
|
|
291
|
+
Generated code; DO NOT modify by hand!"""
|
|
292
|
+
|
|
293
|
+
result = numpy.zeros((3, 6), dtype=float)
|
|
294
|
+
|
|
295
|
+
x0 = (ax + bx) ** (-1.0)
|
|
296
|
+
x1 = x0 * (ax * A[0] + bx * B[0])
|
|
297
|
+
x2 = -x1
|
|
298
|
+
x3 = x2 + A[0]
|
|
299
|
+
x4 = x2 + B[0]
|
|
300
|
+
x5 = x3 * x4
|
|
301
|
+
x6 = ax * bx * x0
|
|
302
|
+
x7 = (
|
|
303
|
+
5.568327996831708
|
|
304
|
+
* da
|
|
305
|
+
* db
|
|
306
|
+
* x0**1.5
|
|
307
|
+
* numpy.exp(-x6 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
308
|
+
)
|
|
309
|
+
x8 = 1.732050807568877 * x7
|
|
310
|
+
x9 = 0.1666666666666667 * x8
|
|
311
|
+
x10 = x0 * (ax * A[1] + bx * B[1])
|
|
312
|
+
x11 = -x10
|
|
313
|
+
x12 = x11 + B[1]
|
|
314
|
+
x13 = 0.5 * x0
|
|
315
|
+
x14 = x7 * (x13 + x5)
|
|
316
|
+
x15 = x0 * (ax * A[2] + bx * B[2])
|
|
317
|
+
x16 = -x15
|
|
318
|
+
x17 = x16 + B[2]
|
|
319
|
+
x18 = x12**2 + x13
|
|
320
|
+
x19 = 0.3333333333333333 * x8
|
|
321
|
+
x20 = x19 * x3
|
|
322
|
+
x21 = x17 * x7
|
|
323
|
+
x22 = x13 + x17**2
|
|
324
|
+
x23 = x13 + x4**2
|
|
325
|
+
x24 = x11 + A[1]
|
|
326
|
+
x25 = x19 * x24
|
|
327
|
+
x26 = x12 * x24
|
|
328
|
+
x27 = x7 * (x13 + x26)
|
|
329
|
+
x28 = x16 + A[2]
|
|
330
|
+
x29 = x19 * x28
|
|
331
|
+
x30 = x17 * x28
|
|
332
|
+
x31 = x7 * (x13 + x30)
|
|
333
|
+
|
|
334
|
+
# 18 item(s)
|
|
335
|
+
result[0, 0] = numpy.sum(
|
|
336
|
+
-x9 * (x0 * (-2.0 * x1 + A[0] + B[0]) + x4 * (x0 + 2.0 * x5))
|
|
337
|
+
)
|
|
338
|
+
result[0, 1] = numpy.sum(-x12 * x14)
|
|
339
|
+
result[0, 2] = numpy.sum(-x14 * x17)
|
|
340
|
+
result[0, 3] = numpy.sum(-x18 * x20)
|
|
341
|
+
result[0, 4] = numpy.sum(-x12 * x21 * x3)
|
|
342
|
+
result[0, 5] = numpy.sum(-x20 * x22)
|
|
343
|
+
result[1, 0] = numpy.sum(-x23 * x25)
|
|
344
|
+
result[1, 1] = numpy.sum(-x27 * x4)
|
|
345
|
+
result[1, 2] = numpy.sum(-x21 * x24 * x4)
|
|
346
|
+
result[1, 3] = numpy.sum(
|
|
347
|
+
-x9 * (x0 * (-2.0 * x10 + A[1] + B[1]) + x12 * (x0 + 2.0 * x26))
|
|
348
|
+
)
|
|
349
|
+
result[1, 4] = numpy.sum(-x17 * x27)
|
|
350
|
+
result[1, 5] = numpy.sum(-x22 * x25)
|
|
351
|
+
result[2, 0] = numpy.sum(-x23 * x29)
|
|
352
|
+
result[2, 1] = numpy.sum(-x12 * x28 * x4 * x7)
|
|
353
|
+
result[2, 2] = numpy.sum(-x31 * x4)
|
|
354
|
+
result[2, 3] = numpy.sum(-x18 * x29)
|
|
355
|
+
result[2, 4] = numpy.sum(-x12 * x31)
|
|
356
|
+
result[2, 5] = numpy.sum(
|
|
357
|
+
-x9 * (x0 * (-2.0 * x15 + A[2] + B[2]) + x17 * (x0 + 2.0 * x30))
|
|
358
|
+
)
|
|
359
|
+
return result
|
|
360
|
+
|
|
361
|
+
|
|
362
|
+
def ovlp3d_13(ax, da, A, bx, db, B):
|
|
363
|
+
"""Cartesian 3D (pf) overlap integral.
|
|
364
|
+
|
|
365
|
+
Generated code; DO NOT modify by hand!"""
|
|
366
|
+
|
|
367
|
+
result = numpy.zeros((3, 10), dtype=float)
|
|
368
|
+
|
|
369
|
+
x0 = (ax + bx) ** (-1.0)
|
|
370
|
+
x1 = x0 * (ax * A[0] + bx * B[0])
|
|
371
|
+
x2 = -x1
|
|
372
|
+
x3 = x2 + B[0]
|
|
373
|
+
x4 = x3**2
|
|
374
|
+
x5 = 3.0 * x0
|
|
375
|
+
x6 = x2 + A[0]
|
|
376
|
+
x7 = x3 * x6
|
|
377
|
+
x8 = x0 * (-2.0 * x1 + A[0] + B[0]) + x3 * (x0 + 2.0 * x7)
|
|
378
|
+
x9 = ax * bx * x0
|
|
379
|
+
x10 = (
|
|
380
|
+
5.568327996831708
|
|
381
|
+
* da
|
|
382
|
+
* db
|
|
383
|
+
* numpy.exp(-x9 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
384
|
+
)
|
|
385
|
+
x11 = x0**1.5 * x10
|
|
386
|
+
x12 = 3.872983346207417 * x11
|
|
387
|
+
x13 = 0.01666666666666667 * x12
|
|
388
|
+
x14 = x0 * (ax * A[1] + bx * B[1])
|
|
389
|
+
x15 = -x14
|
|
390
|
+
x16 = x15 + B[1]
|
|
391
|
+
x17 = x11 * x16
|
|
392
|
+
x18 = 1.732050807568877
|
|
393
|
+
x19 = 0.1666666666666667 * x18
|
|
394
|
+
x20 = x19 * x8
|
|
395
|
+
x21 = x0 * (ax * A[2] + bx * B[2])
|
|
396
|
+
x22 = -x21
|
|
397
|
+
x23 = x22 + B[2]
|
|
398
|
+
x24 = x11 * x23
|
|
399
|
+
x25 = x16**2
|
|
400
|
+
x26 = 0.5 * x0
|
|
401
|
+
x27 = 0.3333333333333333 * x18
|
|
402
|
+
x28 = x27 * (x25 + x26)
|
|
403
|
+
x29 = x26 + x7
|
|
404
|
+
x30 = x0**1.5 * x10
|
|
405
|
+
x31 = x29 * x30
|
|
406
|
+
x32 = x23**2
|
|
407
|
+
x33 = x27 * (x26 + x32)
|
|
408
|
+
x34 = 0.06666666666666667 * x12
|
|
409
|
+
x35 = x34 * x6
|
|
410
|
+
x36 = 1.5 * x0
|
|
411
|
+
x37 = x16 * (x25 + x36)
|
|
412
|
+
x38 = x23 * (x32 + x36)
|
|
413
|
+
x39 = x15 + A[1]
|
|
414
|
+
x40 = x34 * x39
|
|
415
|
+
x41 = x3 * (x36 + x4)
|
|
416
|
+
x42 = x16 * x39
|
|
417
|
+
x43 = x26 + x42
|
|
418
|
+
x44 = x30 * x43
|
|
419
|
+
x45 = x27 * (x26 + x4)
|
|
420
|
+
x46 = x0 * (-2.0 * x14 + A[1] + B[1]) + x16 * (x0 + 2.0 * x42)
|
|
421
|
+
x47 = x19 * x46
|
|
422
|
+
x48 = x11 * x3
|
|
423
|
+
x49 = x22 + A[2]
|
|
424
|
+
x50 = x34 * x49
|
|
425
|
+
x51 = x23 * x49
|
|
426
|
+
x52 = x26 + x51
|
|
427
|
+
x53 = x30 * x52
|
|
428
|
+
x54 = x0 * (-2.0 * x21 + A[2] + B[2]) + x23 * (x0 + 2.0 * x51)
|
|
429
|
+
x55 = x19 * x54
|
|
430
|
+
|
|
431
|
+
# 30 item(s)
|
|
432
|
+
result[0, 0] = numpy.sum(x13 * (x0 * (2.0 * x4 + x5 + 4.0 * x7) + 2.0 * x3 * x8))
|
|
433
|
+
result[0, 1] = numpy.sum(x17 * x20)
|
|
434
|
+
result[0, 2] = numpy.sum(x20 * x24)
|
|
435
|
+
result[0, 3] = numpy.sum(x28 * x31)
|
|
436
|
+
result[0, 4] = numpy.sum(x16 * x24 * x29)
|
|
437
|
+
result[0, 5] = numpy.sum(x31 * x33)
|
|
438
|
+
result[0, 6] = numpy.sum(x35 * x37)
|
|
439
|
+
result[0, 7] = numpy.sum(x24 * x28 * x6)
|
|
440
|
+
result[0, 8] = numpy.sum(x17 * x33 * x6)
|
|
441
|
+
result[0, 9] = numpy.sum(x35 * x38)
|
|
442
|
+
result[1, 0] = numpy.sum(x40 * x41)
|
|
443
|
+
result[1, 1] = numpy.sum(x44 * x45)
|
|
444
|
+
result[1, 2] = numpy.sum(x24 * x39 * x45)
|
|
445
|
+
result[1, 3] = numpy.sum(x47 * x48)
|
|
446
|
+
result[1, 4] = numpy.sum(x24 * x3 * x43)
|
|
447
|
+
result[1, 5] = numpy.sum(x33 * x39 * x48)
|
|
448
|
+
result[1, 6] = numpy.sum(x13 * (x0 * (2.0 * x25 + 4.0 * x42 + x5) + 2.0 * x16 * x46))
|
|
449
|
+
result[1, 7] = numpy.sum(x24 * x47)
|
|
450
|
+
result[1, 8] = numpy.sum(x33 * x44)
|
|
451
|
+
result[1, 9] = numpy.sum(x38 * x40)
|
|
452
|
+
result[2, 0] = numpy.sum(x41 * x50)
|
|
453
|
+
result[2, 1] = numpy.sum(x17 * x45 * x49)
|
|
454
|
+
result[2, 2] = numpy.sum(x45 * x53)
|
|
455
|
+
result[2, 3] = numpy.sum(x28 * x48 * x49)
|
|
456
|
+
result[2, 4] = numpy.sum(x17 * x3 * x52)
|
|
457
|
+
result[2, 5] = numpy.sum(x48 * x55)
|
|
458
|
+
result[2, 6] = numpy.sum(x37 * x50)
|
|
459
|
+
result[2, 7] = numpy.sum(x28 * x53)
|
|
460
|
+
result[2, 8] = numpy.sum(x17 * x55)
|
|
461
|
+
result[2, 9] = numpy.sum(x13 * (x0 * (2.0 * x32 + x5 + 4.0 * x51) + 2.0 * x23 * x54))
|
|
462
|
+
return result
|
|
463
|
+
|
|
464
|
+
|
|
465
|
+
def ovlp3d_14(ax, da, A, bx, db, B):
|
|
466
|
+
"""Cartesian 3D (pg) overlap integral.
|
|
467
|
+
|
|
468
|
+
Generated code; DO NOT modify by hand!"""
|
|
469
|
+
|
|
470
|
+
result = numpy.zeros((3, 15), dtype=float)
|
|
471
|
+
|
|
472
|
+
x0 = 0.5 / (ax + bx)
|
|
473
|
+
x1 = (ax + bx) ** (-1.0)
|
|
474
|
+
x2 = -x1 * (ax * A[0] + bx * B[0])
|
|
475
|
+
x3 = -x2 - A[0]
|
|
476
|
+
x4 = ax * bx * x1
|
|
477
|
+
x5 = numpy.exp(-x4 * (A[0] - B[0]) ** 2)
|
|
478
|
+
x6 = 1.772453850905516 * numpy.sqrt(x1)
|
|
479
|
+
x7 = x5 * x6
|
|
480
|
+
x8 = x3 * x7
|
|
481
|
+
x9 = -x2 - B[0]
|
|
482
|
+
x10 = x7 * x9
|
|
483
|
+
x11 = x0 * (x10 + x8)
|
|
484
|
+
x12 = x0 * x7
|
|
485
|
+
x13 = x8 * x9
|
|
486
|
+
x14 = x12 + x13
|
|
487
|
+
x15 = x14 * x9
|
|
488
|
+
x16 = x7 * x9**2
|
|
489
|
+
x17 = x12 + x16
|
|
490
|
+
x18 = x9 * (2.0 * x12 + x17)
|
|
491
|
+
x19 = 3.0 * x12
|
|
492
|
+
x20 = x11 + x15
|
|
493
|
+
x21 = x0 * (2.0 * x13 + x16 + x19) + x20 * x9
|
|
494
|
+
x22 = numpy.exp(-x4 * (A[1] - B[1]) ** 2)
|
|
495
|
+
x23 = da * db
|
|
496
|
+
x24 = numpy.exp(-x4 * (A[2] - B[2]) ** 2)
|
|
497
|
+
x25 = 3.141592653589793 * x1 * x24
|
|
498
|
+
x26 = x23 * x25
|
|
499
|
+
x27 = x22 * x26
|
|
500
|
+
x28 = 0.09759000729485332
|
|
501
|
+
x29 = x27 * x28
|
|
502
|
+
x30 = -x1 * (ax * A[1] + bx * B[1])
|
|
503
|
+
x31 = -x30 - B[1]
|
|
504
|
+
x32 = 0.2581988897471611
|
|
505
|
+
x33 = x27 * x32
|
|
506
|
+
x34 = x21 * x33
|
|
507
|
+
x35 = -x1 * (ax * A[2] + bx * B[2])
|
|
508
|
+
x36 = -x35 - B[2]
|
|
509
|
+
x37 = x22 * x6
|
|
510
|
+
x38 = x31**2 * x37
|
|
511
|
+
x39 = x0 * x37
|
|
512
|
+
x40 = x38 + x39
|
|
513
|
+
x41 = x24 * x6
|
|
514
|
+
x42 = 0.3333333333333333 * x23
|
|
515
|
+
x43 = x20 * x42
|
|
516
|
+
x44 = 1.732050807568877
|
|
517
|
+
x45 = x31 * x44
|
|
518
|
+
x46 = x25 * x36
|
|
519
|
+
x47 = x36**2 * x41
|
|
520
|
+
x48 = x0 * x41
|
|
521
|
+
x49 = x47 + x48
|
|
522
|
+
x50 = x31 * (2.0 * x39 + x40)
|
|
523
|
+
x51 = x23 * x32
|
|
524
|
+
x52 = x14 * x51
|
|
525
|
+
x53 = x36 * x41
|
|
526
|
+
x54 = x40 * x42
|
|
527
|
+
x55 = x14 * x44
|
|
528
|
+
x56 = x31 * x37
|
|
529
|
+
x57 = x42 * x49
|
|
530
|
+
x58 = x36 * (2.0 * x48 + x49)
|
|
531
|
+
x59 = 3.0 * x39
|
|
532
|
+
x60 = x28 * x5
|
|
533
|
+
x61 = x26 * x60
|
|
534
|
+
x62 = x61 * (x0 * (3.0 * x38 + x59) + x31 * x50)
|
|
535
|
+
x63 = x36 * x5
|
|
536
|
+
x64 = x26 * x32
|
|
537
|
+
x65 = x50 * x64
|
|
538
|
+
x66 = x31 * x5
|
|
539
|
+
x67 = 3.141592653589793 * x1 * x22
|
|
540
|
+
x68 = x51 * x67
|
|
541
|
+
x69 = x58 * x68
|
|
542
|
+
x70 = 3.0 * x48
|
|
543
|
+
x71 = x23 * x60 * x67
|
|
544
|
+
x72 = x71 * (x0 * (3.0 * x47 + x70) + x36 * x58)
|
|
545
|
+
x73 = -x30 - A[1]
|
|
546
|
+
x74 = x29 * (x0 * (3.0 * x16 + x19) + x18 * x9)
|
|
547
|
+
x75 = x37 * x73
|
|
548
|
+
x76 = x31 * x75
|
|
549
|
+
x77 = x39 + x76
|
|
550
|
+
x78 = x51 * x77
|
|
551
|
+
x79 = x18 * x33
|
|
552
|
+
x80 = x0 * (x56 + x75)
|
|
553
|
+
x81 = x31 * x77
|
|
554
|
+
x82 = x80 + x81
|
|
555
|
+
x83 = x42 * x82
|
|
556
|
+
x84 = x44 * x77
|
|
557
|
+
x85 = x17 * x42
|
|
558
|
+
x86 = x5 * x9
|
|
559
|
+
x87 = x0 * (x38 + x59 + 2.0 * x76) + x31 * x82
|
|
560
|
+
x88 = x64 * x87
|
|
561
|
+
x89 = -x35 - A[2]
|
|
562
|
+
x90 = x41 * x89
|
|
563
|
+
x91 = x36 * x90
|
|
564
|
+
x92 = x48 + x91
|
|
565
|
+
x93 = x51 * x92
|
|
566
|
+
x94 = x44 * x92
|
|
567
|
+
x95 = x0 * (x53 + x90)
|
|
568
|
+
x96 = x36 * x92
|
|
569
|
+
x97 = x95 + x96
|
|
570
|
+
x98 = x42 * x97
|
|
571
|
+
x99 = x0 * (x47 + x70 + 2.0 * x91) + x36 * x97
|
|
572
|
+
x100 = x68 * x99
|
|
573
|
+
|
|
574
|
+
# 45 item(s)
|
|
575
|
+
result[0, 0] = numpy.sum(x29 * (x0 * (3.0 * x11 + 3.0 * x15 + x18) + x21 * x9))
|
|
576
|
+
result[0, 1] = numpy.sum(x31 * x34)
|
|
577
|
+
result[0, 2] = numpy.sum(x34 * x36)
|
|
578
|
+
result[0, 3] = numpy.sum(x40 * x41 * x43)
|
|
579
|
+
result[0, 4] = numpy.sum(x22 * x43 * x45 * x46)
|
|
580
|
+
result[0, 5] = numpy.sum(x37 * x43 * x49)
|
|
581
|
+
result[0, 6] = numpy.sum(x41 * x50 * x52)
|
|
582
|
+
result[0, 7] = numpy.sum(x53 * x54 * x55)
|
|
583
|
+
result[0, 8] = numpy.sum(x55 * x56 * x57)
|
|
584
|
+
result[0, 9] = numpy.sum(x37 * x52 * x58)
|
|
585
|
+
result[0, 10] = numpy.sum(x3 * x62)
|
|
586
|
+
result[0, 11] = numpy.sum(x3 * x63 * x65)
|
|
587
|
+
result[0, 12] = numpy.sum(x40 * x57 * x8)
|
|
588
|
+
result[0, 13] = numpy.sum(x3 * x66 * x69)
|
|
589
|
+
result[0, 14] = numpy.sum(x3 * x72)
|
|
590
|
+
result[1, 0] = numpy.sum(x73 * x74)
|
|
591
|
+
result[1, 1] = numpy.sum(x18 * x41 * x78)
|
|
592
|
+
result[1, 2] = numpy.sum(x36 * x73 * x79)
|
|
593
|
+
result[1, 3] = numpy.sum(x17 * x41 * x83)
|
|
594
|
+
result[1, 4] = numpy.sum(x53 * x84 * x85)
|
|
595
|
+
result[1, 5] = numpy.sum(x17 * x57 * x75)
|
|
596
|
+
result[1, 6] = numpy.sum(x86 * x88)
|
|
597
|
+
result[1, 7] = numpy.sum(x44 * x46 * x83 * x86)
|
|
598
|
+
result[1, 8] = numpy.sum(x10 * x57 * x84)
|
|
599
|
+
result[1, 9] = numpy.sum(x69 * x73 * x86)
|
|
600
|
+
result[1, 10] = numpy.sum(x61 * (x0 * (x50 + 3.0 * x80 + 3.0 * x81) + x31 * x87))
|
|
601
|
+
result[1, 11] = numpy.sum(x63 * x88)
|
|
602
|
+
result[1, 12] = numpy.sum(x49 * x7 * x83)
|
|
603
|
+
result[1, 13] = numpy.sum(x58 * x7 * x78)
|
|
604
|
+
result[1, 14] = numpy.sum(x72 * x73)
|
|
605
|
+
result[2, 0] = numpy.sum(x74 * x89)
|
|
606
|
+
result[2, 1] = numpy.sum(x31 * x79 * x89)
|
|
607
|
+
result[2, 2] = numpy.sum(x18 * x37 * x93)
|
|
608
|
+
result[2, 3] = numpy.sum(x17 * x54 * x90)
|
|
609
|
+
result[2, 4] = numpy.sum(x56 * x85 * x94)
|
|
610
|
+
result[2, 5] = numpy.sum(x17 * x37 * x98)
|
|
611
|
+
result[2, 6] = numpy.sum(x65 * x86 * x89)
|
|
612
|
+
result[2, 7] = numpy.sum(x10 * x54 * x94)
|
|
613
|
+
result[2, 8] = numpy.sum(x45 * x67 * x86 * x98)
|
|
614
|
+
result[2, 9] = numpy.sum(x100 * x86)
|
|
615
|
+
result[2, 10] = numpy.sum(x62 * x89)
|
|
616
|
+
result[2, 11] = numpy.sum(x50 * x7 * x93)
|
|
617
|
+
result[2, 12] = numpy.sum(x40 * x7 * x98)
|
|
618
|
+
result[2, 13] = numpy.sum(x100 * x66)
|
|
619
|
+
result[2, 14] = numpy.sum(x71 * (x0 * (x58 + 3.0 * x95 + 3.0 * x96) + x36 * x99))
|
|
620
|
+
return result
|
|
621
|
+
|
|
622
|
+
|
|
623
|
+
def ovlp3d_20(ax, da, A, bx, db, B):
|
|
624
|
+
"""Cartesian 3D (ds) overlap integral.
|
|
625
|
+
|
|
626
|
+
Generated code; DO NOT modify by hand!"""
|
|
627
|
+
|
|
628
|
+
result = numpy.zeros((6, 1), dtype=float)
|
|
629
|
+
|
|
630
|
+
x0 = (ax + bx) ** (-1.0)
|
|
631
|
+
x1 = -x0 * (ax * A[0] + bx * B[0]) + A[0]
|
|
632
|
+
x2 = 0.5 * x0
|
|
633
|
+
x3 = ax * bx * x0
|
|
634
|
+
x4 = (
|
|
635
|
+
5.568327996831708
|
|
636
|
+
* da
|
|
637
|
+
* db
|
|
638
|
+
* x0**1.5
|
|
639
|
+
* numpy.exp(-x3 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
640
|
+
)
|
|
641
|
+
x5 = 0.5773502691896258 * x4
|
|
642
|
+
x6 = -x0 * (ax * A[1] + bx * B[1]) + A[1]
|
|
643
|
+
x7 = x1 * x4
|
|
644
|
+
x8 = -x0 * (ax * A[2] + bx * B[2]) + A[2]
|
|
645
|
+
|
|
646
|
+
# 6 item(s)
|
|
647
|
+
result[0, 0] = numpy.sum(x5 * (x1**2 + x2))
|
|
648
|
+
result[1, 0] = numpy.sum(x6 * x7)
|
|
649
|
+
result[2, 0] = numpy.sum(x7 * x8)
|
|
650
|
+
result[3, 0] = numpy.sum(x5 * (x2 + x6**2))
|
|
651
|
+
result[4, 0] = numpy.sum(x4 * x6 * x8)
|
|
652
|
+
result[5, 0] = numpy.sum(x5 * (x2 + x8**2))
|
|
653
|
+
return result
|
|
654
|
+
|
|
655
|
+
|
|
656
|
+
def ovlp3d_21(ax, da, A, bx, db, B):
|
|
657
|
+
"""Cartesian 3D (dp) overlap integral.
|
|
658
|
+
|
|
659
|
+
Generated code; DO NOT modify by hand!"""
|
|
660
|
+
|
|
661
|
+
result = numpy.zeros((6, 3), dtype=float)
|
|
662
|
+
|
|
663
|
+
x0 = (ax + bx) ** (-1.0)
|
|
664
|
+
x1 = x0 * (ax * A[0] + bx * B[0])
|
|
665
|
+
x2 = -x1
|
|
666
|
+
x3 = x2 + A[0]
|
|
667
|
+
x4 = x2 + B[0]
|
|
668
|
+
x5 = x3 * x4
|
|
669
|
+
x6 = ax * bx * x0
|
|
670
|
+
x7 = (
|
|
671
|
+
5.568327996831708
|
|
672
|
+
* da
|
|
673
|
+
* db
|
|
674
|
+
* x0**1.5
|
|
675
|
+
* numpy.exp(-x6 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
676
|
+
)
|
|
677
|
+
x8 = 1.732050807568877 * x7
|
|
678
|
+
x9 = 0.1666666666666667 * x8
|
|
679
|
+
x10 = x0 * (ax * A[1] + bx * B[1])
|
|
680
|
+
x11 = -x10
|
|
681
|
+
x12 = x11 + B[1]
|
|
682
|
+
x13 = 0.5 * x0
|
|
683
|
+
x14 = 0.3333333333333333 * x8
|
|
684
|
+
x15 = x14 * (x13 + x3**2)
|
|
685
|
+
x16 = x0 * (ax * A[2] + bx * B[2])
|
|
686
|
+
x17 = -x16
|
|
687
|
+
x18 = x17 + B[2]
|
|
688
|
+
x19 = x11 + A[1]
|
|
689
|
+
x20 = x7 * (x13 + x5)
|
|
690
|
+
x21 = x12 * x19
|
|
691
|
+
x22 = x13 + x21
|
|
692
|
+
x23 = x3 * x7
|
|
693
|
+
x24 = x17 + A[2]
|
|
694
|
+
x25 = x18 * x24
|
|
695
|
+
x26 = x13 + x25
|
|
696
|
+
x27 = x14 * (x13 + x19**2)
|
|
697
|
+
x28 = x24 * x7
|
|
698
|
+
x29 = x14 * (x13 + x24**2)
|
|
699
|
+
|
|
700
|
+
# 18 item(s)
|
|
701
|
+
result[0, 0] = numpy.sum(
|
|
702
|
+
-x9 * (x0 * (-2.0 * x1 + A[0] + B[0]) + x3 * (x0 + 2.0 * x5))
|
|
703
|
+
)
|
|
704
|
+
result[0, 1] = numpy.sum(-x12 * x15)
|
|
705
|
+
result[0, 2] = numpy.sum(-x15 * x18)
|
|
706
|
+
result[1, 0] = numpy.sum(-x19 * x20)
|
|
707
|
+
result[1, 1] = numpy.sum(-x22 * x23)
|
|
708
|
+
result[1, 2] = numpy.sum(-x18 * x19 * x23)
|
|
709
|
+
result[2, 0] = numpy.sum(-x20 * x24)
|
|
710
|
+
result[2, 1] = numpy.sum(-x12 * x23 * x24)
|
|
711
|
+
result[2, 2] = numpy.sum(-x23 * x26)
|
|
712
|
+
result[3, 0] = numpy.sum(-x27 * x4)
|
|
713
|
+
result[3, 1] = numpy.sum(
|
|
714
|
+
-x9 * (x0 * (-2.0 * x10 + A[1] + B[1]) + x19 * (x0 + 2.0 * x21))
|
|
715
|
+
)
|
|
716
|
+
result[3, 2] = numpy.sum(-x18 * x27)
|
|
717
|
+
result[4, 0] = numpy.sum(-x19 * x28 * x4)
|
|
718
|
+
result[4, 1] = numpy.sum(-x22 * x28)
|
|
719
|
+
result[4, 2] = numpy.sum(-x19 * x26 * x7)
|
|
720
|
+
result[5, 0] = numpy.sum(-x29 * x4)
|
|
721
|
+
result[5, 1] = numpy.sum(-x12 * x29)
|
|
722
|
+
result[5, 2] = numpy.sum(
|
|
723
|
+
-x9 * (x0 * (-2.0 * x16 + A[2] + B[2]) + x24 * (x0 + 2.0 * x25))
|
|
724
|
+
)
|
|
725
|
+
return result
|
|
726
|
+
|
|
727
|
+
|
|
728
|
+
def ovlp3d_22(ax, da, A, bx, db, B):
|
|
729
|
+
"""Cartesian 3D (dd) overlap integral.
|
|
730
|
+
|
|
731
|
+
Generated code; DO NOT modify by hand!"""
|
|
732
|
+
|
|
733
|
+
result = numpy.zeros((6, 6), dtype=float)
|
|
734
|
+
|
|
735
|
+
x0 = (ax + bx) ** (-1.0)
|
|
736
|
+
x1 = x0 * (ax * A[0] + bx * B[0])
|
|
737
|
+
x2 = -x1
|
|
738
|
+
x3 = x2 + B[0]
|
|
739
|
+
x4 = x3**2
|
|
740
|
+
x5 = 3.0 * x0
|
|
741
|
+
x6 = x2 + A[0]
|
|
742
|
+
x7 = x3 * x6
|
|
743
|
+
x8 = x0 * (-2.0 * x1 + A[0] + B[0])
|
|
744
|
+
x9 = x0 + 2.0 * x7
|
|
745
|
+
x10 = x3 * x9 + x8
|
|
746
|
+
x11 = ax * bx * x0
|
|
747
|
+
x12 = (
|
|
748
|
+
5.568327996831708
|
|
749
|
+
* da
|
|
750
|
+
* db
|
|
751
|
+
* numpy.exp(-x11 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
752
|
+
)
|
|
753
|
+
x13 = x0**1.5 * x12
|
|
754
|
+
x14 = 0.08333333333333333 * x13
|
|
755
|
+
x15 = x0 * (ax * A[1] + bx * B[1])
|
|
756
|
+
x16 = -x15
|
|
757
|
+
x17 = x16 + B[1]
|
|
758
|
+
x18 = x13 * x17
|
|
759
|
+
x19 = 1.732050807568877
|
|
760
|
+
x20 = 0.1666666666666667 * x19
|
|
761
|
+
x21 = x20 * (x6 * x9 + x8)
|
|
762
|
+
x22 = x0 * (ax * A[2] + bx * B[2])
|
|
763
|
+
x23 = -x22
|
|
764
|
+
x24 = x23 + B[2]
|
|
765
|
+
x25 = x13 * x24
|
|
766
|
+
x26 = x17**2
|
|
767
|
+
x27 = 0.5 * x0
|
|
768
|
+
x28 = x26 + x27
|
|
769
|
+
x29 = x27 + x6**2
|
|
770
|
+
x30 = x0**1.5 * x12
|
|
771
|
+
x31 = 0.3333333333333333 * x30
|
|
772
|
+
x32 = x29 * x31
|
|
773
|
+
x33 = 0.3333333333333333 * x19
|
|
774
|
+
x34 = x25 * x33
|
|
775
|
+
x35 = x24**2
|
|
776
|
+
x36 = x27 + x35
|
|
777
|
+
x37 = x16 + A[1]
|
|
778
|
+
x38 = x13 * x20
|
|
779
|
+
x39 = x10 * x38
|
|
780
|
+
x40 = x17 * x37
|
|
781
|
+
x41 = x27 + x40
|
|
782
|
+
x42 = x27 + x7
|
|
783
|
+
x43 = x30 * x42
|
|
784
|
+
x44 = x0 * (-2.0 * x15 + A[1] + B[1])
|
|
785
|
+
x45 = x0 + 2.0 * x40
|
|
786
|
+
x46 = x17 * x45 + x44
|
|
787
|
+
x47 = x38 * x6
|
|
788
|
+
x48 = x13 * x33 * x6
|
|
789
|
+
x49 = x23 + A[2]
|
|
790
|
+
x50 = x24 * x49
|
|
791
|
+
x51 = x27 + x50
|
|
792
|
+
x52 = x0 * (-2.0 * x22 + A[2] + B[2])
|
|
793
|
+
x53 = x0 + 2.0 * x50
|
|
794
|
+
x54 = x24 * x53 + x52
|
|
795
|
+
x55 = x27 + x4
|
|
796
|
+
x56 = x27 + x37**2
|
|
797
|
+
x57 = x31 * x56
|
|
798
|
+
x58 = x13 * x3
|
|
799
|
+
x59 = x20 * (x37 * x45 + x44)
|
|
800
|
+
x60 = x27 + x49**2
|
|
801
|
+
x61 = x31 * x60
|
|
802
|
+
x62 = x20 * (x49 * x53 + x52)
|
|
803
|
+
|
|
804
|
+
# 36 item(s)
|
|
805
|
+
result[0, 0] = numpy.sum(x14 * (x0 * (2.0 * x4 + x5 + 4.0 * x7) + 2.0 * x10 * x6))
|
|
806
|
+
result[0, 1] = numpy.sum(x18 * x21)
|
|
807
|
+
result[0, 2] = numpy.sum(x21 * x25)
|
|
808
|
+
result[0, 3] = numpy.sum(x28 * x32)
|
|
809
|
+
result[0, 4] = numpy.sum(x17 * x29 * x34)
|
|
810
|
+
result[0, 5] = numpy.sum(x32 * x36)
|
|
811
|
+
result[1, 0] = numpy.sum(x37 * x39)
|
|
812
|
+
result[1, 1] = numpy.sum(x41 * x43)
|
|
813
|
+
result[1, 2] = numpy.sum(x25 * x37 * x42)
|
|
814
|
+
result[1, 3] = numpy.sum(x46 * x47)
|
|
815
|
+
result[1, 4] = numpy.sum(x25 * x41 * x6)
|
|
816
|
+
result[1, 5] = numpy.sum(x36 * x37 * x48)
|
|
817
|
+
result[2, 0] = numpy.sum(x39 * x49)
|
|
818
|
+
result[2, 1] = numpy.sum(x18 * x42 * x49)
|
|
819
|
+
result[2, 2] = numpy.sum(x43 * x51)
|
|
820
|
+
result[2, 3] = numpy.sum(x28 * x48 * x49)
|
|
821
|
+
result[2, 4] = numpy.sum(x18 * x51 * x6)
|
|
822
|
+
result[2, 5] = numpy.sum(x47 * x54)
|
|
823
|
+
result[3, 0] = numpy.sum(x55 * x57)
|
|
824
|
+
result[3, 1] = numpy.sum(x58 * x59)
|
|
825
|
+
result[3, 2] = numpy.sum(x3 * x34 * x56)
|
|
826
|
+
result[3, 3] = numpy.sum(x14 * (x0 * (2.0 * x26 + 4.0 * x40 + x5) + 2.0 * x37 * x46))
|
|
827
|
+
result[3, 4] = numpy.sum(x25 * x59)
|
|
828
|
+
result[3, 5] = numpy.sum(x36 * x57)
|
|
829
|
+
result[4, 0] = numpy.sum(x13 * x33 * x37 * x49 * x55)
|
|
830
|
+
result[4, 1] = numpy.sum(x41 * x49 * x58)
|
|
831
|
+
result[4, 2] = numpy.sum(x37 * x51 * x58)
|
|
832
|
+
result[4, 3] = numpy.sum(x38 * x46 * x49)
|
|
833
|
+
result[4, 4] = numpy.sum(x30 * x41 * x51)
|
|
834
|
+
result[4, 5] = numpy.sum(x37 * x38 * x54)
|
|
835
|
+
result[5, 0] = numpy.sum(x55 * x61)
|
|
836
|
+
result[5, 1] = numpy.sum(x18 * x3 * x33 * x60)
|
|
837
|
+
result[5, 2] = numpy.sum(x58 * x62)
|
|
838
|
+
result[5, 3] = numpy.sum(x28 * x61)
|
|
839
|
+
result[5, 4] = numpy.sum(x18 * x62)
|
|
840
|
+
result[5, 5] = numpy.sum(x14 * (x0 * (2.0 * x35 + x5 + 4.0 * x50) + 2.0 * x49 * x54))
|
|
841
|
+
return result
|
|
842
|
+
|
|
843
|
+
|
|
844
|
+
def ovlp3d_23(ax, da, A, bx, db, B):
|
|
845
|
+
"""Cartesian 3D (df) overlap integral.
|
|
846
|
+
|
|
847
|
+
Generated code; DO NOT modify by hand!"""
|
|
848
|
+
|
|
849
|
+
result = numpy.zeros((6, 10), dtype=float)
|
|
850
|
+
|
|
851
|
+
x0 = (ax + bx) ** (-1.0)
|
|
852
|
+
x1 = x0 * (ax * A[0] + bx * B[0])
|
|
853
|
+
x2 = -x1
|
|
854
|
+
x3 = x2 + B[0]
|
|
855
|
+
x4 = x3**2
|
|
856
|
+
x5 = 3.0 * x0
|
|
857
|
+
x6 = x2 + A[0]
|
|
858
|
+
x7 = x3 * x6
|
|
859
|
+
x8 = x0 * (2.0 * x4 + x5 + 4.0 * x7)
|
|
860
|
+
x9 = x0 * (-2.0 * x1 + A[0] + B[0])
|
|
861
|
+
x10 = x0 + 2.0 * x7
|
|
862
|
+
x11 = x10 * x3
|
|
863
|
+
x12 = x11 + x9
|
|
864
|
+
x13 = 2.0 * x12
|
|
865
|
+
x14 = x13 * x6 + x8
|
|
866
|
+
x15 = x10 * x6
|
|
867
|
+
x16 = 2.0 * x0
|
|
868
|
+
x17 = 2.23606797749979
|
|
869
|
+
x18 = ax * bx * x0
|
|
870
|
+
x19 = (
|
|
871
|
+
5.568327996831708
|
|
872
|
+
* da
|
|
873
|
+
* db
|
|
874
|
+
* numpy.exp(-x18 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
875
|
+
)
|
|
876
|
+
x20 = x0**1.5 * x19
|
|
877
|
+
x21 = 0.01666666666666667 * x20
|
|
878
|
+
x22 = x17 * x21
|
|
879
|
+
x23 = x0 * (ax * A[1] + bx * B[1])
|
|
880
|
+
x24 = -x23
|
|
881
|
+
x25 = x24 + B[1]
|
|
882
|
+
x26 = 0.08333333333333333 * x20
|
|
883
|
+
x27 = x14 * x26
|
|
884
|
+
x28 = x0 * (ax * A[2] + bx * B[2])
|
|
885
|
+
x29 = -x28
|
|
886
|
+
x30 = x29 + B[2]
|
|
887
|
+
x31 = x25**2
|
|
888
|
+
x32 = 0.5 * x0
|
|
889
|
+
x33 = x31 + x32
|
|
890
|
+
x34 = x15 + x9
|
|
891
|
+
x35 = x0**1.5 * x19
|
|
892
|
+
x36 = 0.1666666666666667 * x35
|
|
893
|
+
x37 = x34 * x36
|
|
894
|
+
x38 = 1.732050807568877
|
|
895
|
+
x39 = 0.1666666666666667 * x20 * x38
|
|
896
|
+
x40 = x30 * x39
|
|
897
|
+
x41 = x30**2
|
|
898
|
+
x42 = x32 + x41
|
|
899
|
+
x43 = 1.5 * x0
|
|
900
|
+
x44 = x31 + x43
|
|
901
|
+
x45 = x25 * x44
|
|
902
|
+
x46 = x32 + x6**2
|
|
903
|
+
x47 = 0.06666666666666667 * x17
|
|
904
|
+
x48 = x35 * x47
|
|
905
|
+
x49 = x46 * x48
|
|
906
|
+
x50 = 0.3333333333333333 * x35
|
|
907
|
+
x51 = x46 * x50
|
|
908
|
+
x52 = x41 + x43
|
|
909
|
+
x53 = x30 * x52
|
|
910
|
+
x54 = x24 + A[1]
|
|
911
|
+
x55 = 3.872983346207417
|
|
912
|
+
x56 = x21 * x55
|
|
913
|
+
x57 = x56 * (x13 * x3 + x8)
|
|
914
|
+
x58 = x25 * x54
|
|
915
|
+
x59 = x32 + x58
|
|
916
|
+
x60 = x36 * x38
|
|
917
|
+
x61 = x12 * x60
|
|
918
|
+
x62 = x0 * (-2.0 * x23 + A[1] + B[1])
|
|
919
|
+
x63 = x0 + 2.0 * x58
|
|
920
|
+
x64 = x25 * x63
|
|
921
|
+
x65 = x62 + x64
|
|
922
|
+
x66 = x32 + x7
|
|
923
|
+
x67 = x60 * x66
|
|
924
|
+
x68 = x35 * x66
|
|
925
|
+
x69 = x38 * x42
|
|
926
|
+
x70 = 0.3333333333333333 * x68
|
|
927
|
+
x71 = x0 * (2.0 * x31 + x5 + 4.0 * x58)
|
|
928
|
+
x72 = 2.0 * x65
|
|
929
|
+
x73 = x25 * x72 + x71
|
|
930
|
+
x74 = x56 * x6
|
|
931
|
+
x75 = x50 * x6
|
|
932
|
+
x76 = 0.06666666666666667 * x20 * x55 * x6
|
|
933
|
+
x77 = x29 + A[2]
|
|
934
|
+
x78 = x25 * x39
|
|
935
|
+
x79 = x30 * x77
|
|
936
|
+
x80 = x32 + x79
|
|
937
|
+
x81 = x33 * x38
|
|
938
|
+
x82 = x0 * (-2.0 * x28 + A[2] + B[2])
|
|
939
|
+
x83 = x0 + 2.0 * x79
|
|
940
|
+
x84 = x30 * x83
|
|
941
|
+
x85 = x82 + x84
|
|
942
|
+
x86 = x0 * (2.0 * x41 + x5 + 4.0 * x79)
|
|
943
|
+
x87 = 2.0 * x85
|
|
944
|
+
x88 = x30 * x87 + x86
|
|
945
|
+
x89 = x32 + x54**2
|
|
946
|
+
x90 = x4 + x43
|
|
947
|
+
x91 = x3 * x35
|
|
948
|
+
x92 = x47 * x90 * x91
|
|
949
|
+
x93 = x32 + x4
|
|
950
|
+
x94 = x54 * x63
|
|
951
|
+
x95 = x62 + x94
|
|
952
|
+
x96 = x36 * x95
|
|
953
|
+
x97 = x50 * x93
|
|
954
|
+
x98 = x30 * x89
|
|
955
|
+
x99 = x54 * x72 + x71
|
|
956
|
+
x100 = x26 * x99
|
|
957
|
+
x101 = 0.3333333333333333 * x91
|
|
958
|
+
x102 = x38 * x97
|
|
959
|
+
x103 = x3 * x39
|
|
960
|
+
x104 = x32 + x77**2
|
|
961
|
+
x105 = x104 * x25
|
|
962
|
+
x106 = x77 * x83
|
|
963
|
+
x107 = x106 + x82
|
|
964
|
+
x108 = x107 * x36
|
|
965
|
+
x109 = x77 * x87 + x86
|
|
966
|
+
x110 = x109 * x26
|
|
967
|
+
|
|
968
|
+
# 60 item(s)
|
|
969
|
+
result[0, 0] = numpy.sum(-x22 * (x14 * x3 + x16 * (x11 + x15 + 2.0 * x9)))
|
|
970
|
+
result[0, 1] = numpy.sum(-x25 * x27)
|
|
971
|
+
result[0, 2] = numpy.sum(-x27 * x30)
|
|
972
|
+
result[0, 3] = numpy.sum(-x33 * x37)
|
|
973
|
+
result[0, 4] = numpy.sum(-x25 * x34 * x40)
|
|
974
|
+
result[0, 5] = numpy.sum(-x37 * x42)
|
|
975
|
+
result[0, 6] = numpy.sum(-x45 * x49)
|
|
976
|
+
result[0, 7] = numpy.sum(-x30 * x33 * x51)
|
|
977
|
+
result[0, 8] = numpy.sum(-x25 * x42 * x51)
|
|
978
|
+
result[0, 9] = numpy.sum(-x49 * x53)
|
|
979
|
+
result[1, 0] = numpy.sum(-x54 * x57)
|
|
980
|
+
result[1, 1] = numpy.sum(-x59 * x61)
|
|
981
|
+
result[1, 2] = numpy.sum(-x12 * x40 * x54)
|
|
982
|
+
result[1, 3] = numpy.sum(-x65 * x67)
|
|
983
|
+
result[1, 4] = numpy.sum(-x30 * x59 * x68)
|
|
984
|
+
result[1, 5] = numpy.sum(-x54 * x69 * x70)
|
|
985
|
+
result[1, 6] = numpy.sum(-x73 * x74)
|
|
986
|
+
result[1, 7] = numpy.sum(-x40 * x6 * x65)
|
|
987
|
+
result[1, 8] = numpy.sum(-x59 * x69 * x75)
|
|
988
|
+
result[1, 9] = numpy.sum(-x53 * x54 * x76)
|
|
989
|
+
result[2, 0] = numpy.sum(-x57 * x77)
|
|
990
|
+
result[2, 1] = numpy.sum(-x12 * x77 * x78)
|
|
991
|
+
result[2, 2] = numpy.sum(-x61 * x80)
|
|
992
|
+
result[2, 3] = numpy.sum(-x70 * x77 * x81)
|
|
993
|
+
result[2, 4] = numpy.sum(-x25 * x68 * x80)
|
|
994
|
+
result[2, 5] = numpy.sum(-x67 * x85)
|
|
995
|
+
result[2, 6] = numpy.sum(-x45 * x76 * x77)
|
|
996
|
+
result[2, 7] = numpy.sum(-x75 * x80 * x81)
|
|
997
|
+
result[2, 8] = numpy.sum(-x6 * x78 * x85)
|
|
998
|
+
result[2, 9] = numpy.sum(-x74 * x88)
|
|
999
|
+
result[3, 0] = numpy.sum(-x89 * x92)
|
|
1000
|
+
result[3, 1] = numpy.sum(-x93 * x96)
|
|
1001
|
+
result[3, 2] = numpy.sum(-x97 * x98)
|
|
1002
|
+
result[3, 3] = numpy.sum(-x100 * x3)
|
|
1003
|
+
result[3, 4] = numpy.sum(-x3 * x40 * x95)
|
|
1004
|
+
result[3, 5] = numpy.sum(-x101 * x42 * x89)
|
|
1005
|
+
result[3, 6] = numpy.sum(-x22 * (x16 * (2.0 * x62 + x64 + x94) + x25 * x99))
|
|
1006
|
+
result[3, 7] = numpy.sum(-x100 * x30)
|
|
1007
|
+
result[3, 8] = numpy.sum(-x42 * x96)
|
|
1008
|
+
result[3, 9] = numpy.sum(-x48 * x52 * x98)
|
|
1009
|
+
result[4, 0] = numpy.sum(-0.06666666666666667 * x20 * x3 * x54 * x55 * x77 * x90)
|
|
1010
|
+
result[4, 1] = numpy.sum(-x102 * x59 * x77)
|
|
1011
|
+
result[4, 2] = numpy.sum(-x102 * x54 * x80)
|
|
1012
|
+
result[4, 3] = numpy.sum(-x103 * x65 * x77)
|
|
1013
|
+
result[4, 4] = numpy.sum(-x59 * x80 * x91)
|
|
1014
|
+
result[4, 5] = numpy.sum(-x103 * x54 * x85)
|
|
1015
|
+
result[4, 6] = numpy.sum(-x56 * x73 * x77)
|
|
1016
|
+
result[4, 7] = numpy.sum(-x60 * x65 * x80)
|
|
1017
|
+
result[4, 8] = numpy.sum(-x59 * x60 * x85)
|
|
1018
|
+
result[4, 9] = numpy.sum(-x54 * x56 * x88)
|
|
1019
|
+
result[5, 0] = numpy.sum(-x104 * x92)
|
|
1020
|
+
result[5, 1] = numpy.sum(-x105 * x97)
|
|
1021
|
+
result[5, 2] = numpy.sum(-x108 * x93)
|
|
1022
|
+
result[5, 3] = numpy.sum(-x101 * x104 * x33)
|
|
1023
|
+
result[5, 4] = numpy.sum(-x107 * x3 * x78)
|
|
1024
|
+
result[5, 5] = numpy.sum(-x110 * x3)
|
|
1025
|
+
result[5, 6] = numpy.sum(-x105 * x44 * x48)
|
|
1026
|
+
result[5, 7] = numpy.sum(-x108 * x33)
|
|
1027
|
+
result[5, 8] = numpy.sum(-x110 * x25)
|
|
1028
|
+
result[5, 9] = numpy.sum(-x22 * (x109 * x30 + x16 * (x106 + 2.0 * x82 + x84)))
|
|
1029
|
+
return result
|
|
1030
|
+
|
|
1031
|
+
|
|
1032
|
+
def ovlp3d_24(ax, da, A, bx, db, B):
|
|
1033
|
+
"""Cartesian 3D (dg) overlap integral.
|
|
1034
|
+
|
|
1035
|
+
Generated code; DO NOT modify by hand!"""
|
|
1036
|
+
|
|
1037
|
+
result = numpy.zeros((6, 15), dtype=float)
|
|
1038
|
+
|
|
1039
|
+
x0 = 0.5 / (ax + bx)
|
|
1040
|
+
x1 = (ax + bx) ** (-1.0)
|
|
1041
|
+
x2 = -x1 * (ax * A[0] + bx * B[0])
|
|
1042
|
+
x3 = -x2 - B[0]
|
|
1043
|
+
x4 = 1.772453850905516 * numpy.sqrt(x1)
|
|
1044
|
+
x5 = -x2 - A[0]
|
|
1045
|
+
x6 = ax * bx * x1
|
|
1046
|
+
x7 = numpy.exp(-x6 * (A[0] - B[0]) ** 2)
|
|
1047
|
+
x8 = x5 * x7
|
|
1048
|
+
x9 = x4 * x8
|
|
1049
|
+
x10 = x4 * x7
|
|
1050
|
+
x11 = x10 * x3
|
|
1051
|
+
x12 = x0 * (x11 + x9)
|
|
1052
|
+
x13 = x0 * x10
|
|
1053
|
+
x14 = x3 * x9
|
|
1054
|
+
x15 = x13 + x14
|
|
1055
|
+
x16 = x15 * x3
|
|
1056
|
+
x17 = x12 + x16
|
|
1057
|
+
x18 = x17 * x3
|
|
1058
|
+
x19 = x17 * x5
|
|
1059
|
+
x20 = x10 * x3**2
|
|
1060
|
+
x21 = 3.0 * x13
|
|
1061
|
+
x22 = x0 * (2.0 * x14 + x20 + x21)
|
|
1062
|
+
x23 = x15 * x5
|
|
1063
|
+
x24 = x19 + x22
|
|
1064
|
+
x25 = 2.0 * x0 * (2.0 * x12 + x16 + x23) + x24 * x3
|
|
1065
|
+
x26 = da * db
|
|
1066
|
+
x27 = 0.0563436169819011
|
|
1067
|
+
x28 = x26 * x27
|
|
1068
|
+
x29 = numpy.exp(-x6 * (A[1] - B[1]) ** 2)
|
|
1069
|
+
x30 = numpy.exp(-x6 * (A[2] - B[2]) ** 2)
|
|
1070
|
+
x31 = 3.141592653589793 * x1 * x30
|
|
1071
|
+
x32 = x29 * x31
|
|
1072
|
+
x33 = -x1 * (ax * A[1] + bx * B[1])
|
|
1073
|
+
x34 = -x33 - B[1]
|
|
1074
|
+
x35 = x32 * x34
|
|
1075
|
+
x36 = 2.23606797749979
|
|
1076
|
+
x37 = 0.06666666666666667 * x26
|
|
1077
|
+
x38 = x36 * x37
|
|
1078
|
+
x39 = x25 * x38
|
|
1079
|
+
x40 = -x1 * (ax * A[2] + bx * B[2])
|
|
1080
|
+
x41 = -x40 - B[2]
|
|
1081
|
+
x42 = x32 * x41
|
|
1082
|
+
x43 = x30 * x4
|
|
1083
|
+
x44 = x29 * x4
|
|
1084
|
+
x45 = x34**2 * x44
|
|
1085
|
+
x46 = x0 * x44
|
|
1086
|
+
x47 = x45 + x46
|
|
1087
|
+
x48 = 1.732050807568877 * x26
|
|
1088
|
+
x49 = 0.1111111111111111 * x47 * x48
|
|
1089
|
+
x50 = 0.3333333333333333 * x26
|
|
1090
|
+
x51 = x41 * x50
|
|
1091
|
+
x52 = x41**2 * x43
|
|
1092
|
+
x53 = x0 * x43
|
|
1093
|
+
x54 = x52 + x53
|
|
1094
|
+
x55 = x48 * x54
|
|
1095
|
+
x56 = 0.1111111111111111 * x55
|
|
1096
|
+
x57 = x34 * (2.0 * x46 + x47)
|
|
1097
|
+
x58 = x26 * x43
|
|
1098
|
+
x59 = 0.06666666666666667 * x58
|
|
1099
|
+
x60 = x12 + x23
|
|
1100
|
+
x61 = x36 * x60
|
|
1101
|
+
x62 = x41 * x43
|
|
1102
|
+
x63 = x26 * x47
|
|
1103
|
+
x64 = 0.3333333333333333 * x60
|
|
1104
|
+
x65 = x34 * x44
|
|
1105
|
+
x66 = x26 * x54
|
|
1106
|
+
x67 = x41 * (2.0 * x53 + x54)
|
|
1107
|
+
x68 = x37 * x44
|
|
1108
|
+
x69 = x10 * x5**2 + x13
|
|
1109
|
+
x70 = 3.0 * x46
|
|
1110
|
+
x71 = x0 * (3.0 * x45 + x70) + x34 * x57
|
|
1111
|
+
x72 = x27 * x58
|
|
1112
|
+
x73 = x38 * x69
|
|
1113
|
+
x74 = 3.0 * x53
|
|
1114
|
+
x75 = x0 * (3.0 * x52 + x74) + x41 * x67
|
|
1115
|
+
x76 = x28 * x75
|
|
1116
|
+
x77 = -x33 - A[1]
|
|
1117
|
+
x78 = 0.09759000729485332 * x26
|
|
1118
|
+
x79 = x77 * x78
|
|
1119
|
+
x80 = x13 + x20
|
|
1120
|
+
x81 = 2.0 * x0 * x11 + x3 * x80
|
|
1121
|
+
x82 = x18 + x22
|
|
1122
|
+
x83 = x32 * (x0 * (3.0 * x12 + 3.0 * x16 + x81) + x3 * x82)
|
|
1123
|
+
x84 = x44 * x77
|
|
1124
|
+
x85 = x34 * x84
|
|
1125
|
+
x86 = x46 + x85
|
|
1126
|
+
x87 = 3.872983346207417
|
|
1127
|
+
x88 = x59 * x87
|
|
1128
|
+
x89 = x37 * x87
|
|
1129
|
+
x90 = x82 * x89
|
|
1130
|
+
x91 = x0 * (x65 + x84)
|
|
1131
|
+
x92 = x34 * x86
|
|
1132
|
+
x93 = x91 + x92
|
|
1133
|
+
x94 = 0.3333333333333333 * x17
|
|
1134
|
+
x95 = x48 * x62
|
|
1135
|
+
x96 = x0 * (x45 + x70 + 2.0 * x85)
|
|
1136
|
+
x97 = x34 * x93
|
|
1137
|
+
x98 = x96 + x97
|
|
1138
|
+
x99 = 0.3333333333333333 * x15
|
|
1139
|
+
x100 = x67 * x89
|
|
1140
|
+
x101 = x78 * x8
|
|
1141
|
+
x102 = x31 * (x0 * (x57 + 3.0 * x91 + 3.0 * x92) + x34 * x98)
|
|
1142
|
+
x103 = x31 * x41
|
|
1143
|
+
x104 = x8 * x89
|
|
1144
|
+
x105 = 0.3333333333333333 * x93
|
|
1145
|
+
x106 = 3.141592653589793 * x1 * x29
|
|
1146
|
+
x107 = -x40 - A[2]
|
|
1147
|
+
x108 = x107 * x78
|
|
1148
|
+
x109 = x107 * x43
|
|
1149
|
+
x110 = x109 * x41
|
|
1150
|
+
x111 = x110 + x53
|
|
1151
|
+
x112 = x68 * x87
|
|
1152
|
+
x113 = x111 * x48
|
|
1153
|
+
x114 = x0 * (x109 + x62)
|
|
1154
|
+
x115 = x111 * x41
|
|
1155
|
+
x116 = x114 + x115
|
|
1156
|
+
x117 = x116 * x26
|
|
1157
|
+
x118 = x57 * x89
|
|
1158
|
+
x119 = x116 * x48
|
|
1159
|
+
x120 = x0 * (2.0 * x110 + x52 + x74)
|
|
1160
|
+
x121 = x116 * x41
|
|
1161
|
+
x122 = x120 + x121
|
|
1162
|
+
x123 = x106 * x34
|
|
1163
|
+
x124 = x106 * (x0 * (3.0 * x114 + 3.0 * x115 + x67) + x122 * x41)
|
|
1164
|
+
x125 = x44 * x77**2 + x46
|
|
1165
|
+
x126 = x0 * (3.0 * x20 + x21) + x3 * x81
|
|
1166
|
+
x127 = x77 * x86
|
|
1167
|
+
x128 = x127 + x91
|
|
1168
|
+
x129 = x128 * x36
|
|
1169
|
+
x130 = x125 * x38
|
|
1170
|
+
x131 = x77 * x93
|
|
1171
|
+
x132 = x131 + x96
|
|
1172
|
+
x133 = 0.1111111111111111 * x48 * x80
|
|
1173
|
+
x134 = 0.3333333333333333 * x80
|
|
1174
|
+
x135 = x134 * x26
|
|
1175
|
+
x136 = x3 * x7
|
|
1176
|
+
x137 = x136 * x31
|
|
1177
|
+
x138 = 2.0 * x0 * (x127 + 2.0 * x91 + x92) + x132 * x34
|
|
1178
|
+
x139 = x138 * x38
|
|
1179
|
+
x140 = 0.3333333333333333 * x11
|
|
1180
|
+
x141 = x28 * x7
|
|
1181
|
+
x142 = x10 * x37
|
|
1182
|
+
x143 = x81 * x89
|
|
1183
|
+
x144 = x106 * x136
|
|
1184
|
+
x145 = x142 * x87
|
|
1185
|
+
x146 = x107**2 * x43 + x53
|
|
1186
|
+
x147 = x146 * x28
|
|
1187
|
+
x148 = x146 * x38
|
|
1188
|
+
x149 = x107 * x111
|
|
1189
|
+
x150 = x114 + x149
|
|
1190
|
+
x151 = x150 * x36
|
|
1191
|
+
x152 = x107 * x116
|
|
1192
|
+
x153 = x120 + x152
|
|
1193
|
+
x154 = 2.0 * x0 * (2.0 * x114 + x115 + x149) + x153 * x41
|
|
1194
|
+
x155 = x154 * x38
|
|
1195
|
+
|
|
1196
|
+
# 90 item(s)
|
|
1197
|
+
result[0, 0] = numpy.sum(
|
|
1198
|
+
x28 * x32 * (x0 * (2.0 * x18 + 3.0 * x19 + 5.0 * x22) + x25 * x3)
|
|
1199
|
+
)
|
|
1200
|
+
result[0, 1] = numpy.sum(x35 * x39)
|
|
1201
|
+
result[0, 2] = numpy.sum(x39 * x42)
|
|
1202
|
+
result[0, 3] = numpy.sum(x24 * x43 * x49)
|
|
1203
|
+
result[0, 4] = numpy.sum(x24 * x35 * x51)
|
|
1204
|
+
result[0, 5] = numpy.sum(x24 * x44 * x56)
|
|
1205
|
+
result[0, 6] = numpy.sum(x57 * x59 * x61)
|
|
1206
|
+
result[0, 7] = numpy.sum(x62 * x63 * x64)
|
|
1207
|
+
result[0, 8] = numpy.sum(x64 * x65 * x66)
|
|
1208
|
+
result[0, 9] = numpy.sum(x61 * x67 * x68)
|
|
1209
|
+
result[0, 10] = numpy.sum(x69 * x71 * x72)
|
|
1210
|
+
result[0, 11] = numpy.sum(x57 * x62 * x73)
|
|
1211
|
+
result[0, 12] = numpy.sum(x47 * x56 * x69)
|
|
1212
|
+
result[0, 13] = numpy.sum(x65 * x67 * x73)
|
|
1213
|
+
result[0, 14] = numpy.sum(x44 * x69 * x76)
|
|
1214
|
+
result[1, 0] = numpy.sum(x79 * x83)
|
|
1215
|
+
result[1, 1] = numpy.sum(x82 * x86 * x88)
|
|
1216
|
+
result[1, 2] = numpy.sum(x42 * x77 * x90)
|
|
1217
|
+
result[1, 3] = numpy.sum(x58 * x93 * x94)
|
|
1218
|
+
result[1, 4] = numpy.sum(x86 * x94 * x95)
|
|
1219
|
+
result[1, 5] = numpy.sum(x66 * x84 * x94)
|
|
1220
|
+
result[1, 6] = numpy.sum(x15 * x88 * x98)
|
|
1221
|
+
result[1, 7] = numpy.sum(x93 * x95 * x99)
|
|
1222
|
+
result[1, 8] = numpy.sum(x55 * x86 * x99)
|
|
1223
|
+
result[1, 9] = numpy.sum(x100 * x15 * x84)
|
|
1224
|
+
result[1, 10] = numpy.sum(x101 * x102)
|
|
1225
|
+
result[1, 11] = numpy.sum(x103 * x104 * x98)
|
|
1226
|
+
result[1, 12] = numpy.sum(x105 * x66 * x9)
|
|
1227
|
+
result[1, 13] = numpy.sum(x100 * x86 * x9)
|
|
1228
|
+
result[1, 14] = numpy.sum(x106 * x75 * x79 * x8)
|
|
1229
|
+
result[2, 0] = numpy.sum(x108 * x83)
|
|
1230
|
+
result[2, 1] = numpy.sum(x107 * x35 * x90)
|
|
1231
|
+
result[2, 2] = numpy.sum(x111 * x112 * x82)
|
|
1232
|
+
result[2, 3] = numpy.sum(x109 * x63 * x94)
|
|
1233
|
+
result[2, 4] = numpy.sum(x113 * x65 * x94)
|
|
1234
|
+
result[2, 5] = numpy.sum(x117 * x44 * x94)
|
|
1235
|
+
result[2, 6] = numpy.sum(x109 * x118 * x15)
|
|
1236
|
+
result[2, 7] = numpy.sum(x113 * x47 * x99)
|
|
1237
|
+
result[2, 8] = numpy.sum(x119 * x65 * x99)
|
|
1238
|
+
result[2, 9] = numpy.sum(x112 * x122 * x15)
|
|
1239
|
+
result[2, 10] = numpy.sum(x101 * x107 * x31 * x71)
|
|
1240
|
+
result[2, 11] = numpy.sum(x111 * x118 * x9)
|
|
1241
|
+
result[2, 12] = numpy.sum(0.3333333333333333 * x117 * x47 * x9)
|
|
1242
|
+
result[2, 13] = numpy.sum(x104 * x122 * x123)
|
|
1243
|
+
result[2, 14] = numpy.sum(x101 * x124)
|
|
1244
|
+
result[3, 0] = numpy.sum(x125 * x126 * x72)
|
|
1245
|
+
result[3, 1] = numpy.sum(x129 * x59 * x81)
|
|
1246
|
+
result[3, 2] = numpy.sum(x130 * x62 * x81)
|
|
1247
|
+
result[3, 3] = numpy.sum(x132 * x133 * x43)
|
|
1248
|
+
result[3, 4] = numpy.sum(x128 * x135 * x62)
|
|
1249
|
+
result[3, 5] = numpy.sum(x125 * x56 * x80)
|
|
1250
|
+
result[3, 6] = numpy.sum(x137 * x139)
|
|
1251
|
+
result[3, 7] = numpy.sum(x132 * x137 * x51)
|
|
1252
|
+
result[3, 8] = numpy.sum(x128 * x140 * x66)
|
|
1253
|
+
result[3, 9] = numpy.sum(x11 * x130 * x67)
|
|
1254
|
+
result[3, 10] = numpy.sum(
|
|
1255
|
+
x141 * x31 * (x0 * (3.0 * x131 + 5.0 * x96 + 2.0 * x97) + x138 * x34)
|
|
1256
|
+
)
|
|
1257
|
+
result[3, 11] = numpy.sum(x103 * x139 * x7)
|
|
1258
|
+
result[3, 12] = numpy.sum(x10 * x132 * x56)
|
|
1259
|
+
result[3, 13] = numpy.sum(x129 * x142 * x67)
|
|
1260
|
+
result[3, 14] = numpy.sum(x10 * x125 * x76)
|
|
1261
|
+
result[4, 0] = numpy.sum(x107 * x126 * x32 * x79)
|
|
1262
|
+
result[4, 1] = numpy.sum(x109 * x143 * x86)
|
|
1263
|
+
result[4, 2] = numpy.sum(x111 * x143 * x84)
|
|
1264
|
+
result[4, 3] = numpy.sum(x109 * x135 * x93)
|
|
1265
|
+
result[4, 4] = numpy.sum(x113 * x134 * x86)
|
|
1266
|
+
result[4, 5] = numpy.sum(x117 * x134 * x84)
|
|
1267
|
+
result[4, 6] = numpy.sum(x107 * x137 * x89 * x98)
|
|
1268
|
+
result[4, 7] = numpy.sum(x105 * x11 * x113)
|
|
1269
|
+
result[4, 8] = numpy.sum(x119 * x140 * x86)
|
|
1270
|
+
result[4, 9] = numpy.sum(x122 * x144 * x77 * x89)
|
|
1271
|
+
result[4, 10] = numpy.sum(x102 * x108 * x7)
|
|
1272
|
+
result[4, 11] = numpy.sum(x111 * x145 * x98)
|
|
1273
|
+
result[4, 12] = numpy.sum(x10 * x105 * x117)
|
|
1274
|
+
result[4, 13] = numpy.sum(x122 * x145 * x86)
|
|
1275
|
+
result[4, 14] = numpy.sum(x124 * x7 * x79)
|
|
1276
|
+
result[5, 0] = numpy.sum(x126 * x147 * x44)
|
|
1277
|
+
result[5, 1] = numpy.sum(x148 * x65 * x81)
|
|
1278
|
+
result[5, 2] = numpy.sum(x151 * x68 * x81)
|
|
1279
|
+
result[5, 3] = numpy.sum(x146 * x49 * x80)
|
|
1280
|
+
result[5, 4] = numpy.sum(x135 * x150 * x65)
|
|
1281
|
+
result[5, 5] = numpy.sum(x133 * x153 * x44)
|
|
1282
|
+
result[5, 6] = numpy.sum(x11 * x148 * x57)
|
|
1283
|
+
result[5, 7] = numpy.sum(x140 * x150 * x63)
|
|
1284
|
+
result[5, 8] = numpy.sum(x144 * x153 * x34 * x50)
|
|
1285
|
+
result[5, 9] = numpy.sum(x144 * x155)
|
|
1286
|
+
result[5, 10] = numpy.sum(x10 * x147 * x71)
|
|
1287
|
+
result[5, 11] = numpy.sum(x142 * x151 * x57)
|
|
1288
|
+
result[5, 12] = numpy.sum(x10 * x153 * x49)
|
|
1289
|
+
result[5, 13] = numpy.sum(x123 * x155 * x7)
|
|
1290
|
+
result[5, 14] = numpy.sum(
|
|
1291
|
+
x106 * x141 * (x0 * (5.0 * x120 + 2.0 * x121 + 3.0 * x152) + x154 * x41)
|
|
1292
|
+
)
|
|
1293
|
+
return result
|
|
1294
|
+
|
|
1295
|
+
|
|
1296
|
+
def ovlp3d_30(ax, da, A, bx, db, B):
|
|
1297
|
+
"""Cartesian 3D (fs) overlap integral.
|
|
1298
|
+
|
|
1299
|
+
Generated code; DO NOT modify by hand!"""
|
|
1300
|
+
|
|
1301
|
+
result = numpy.zeros((10, 1), dtype=float)
|
|
1302
|
+
|
|
1303
|
+
x0 = (ax + bx) ** (-1.0)
|
|
1304
|
+
x1 = -x0 * (ax * A[0] + bx * B[0]) + A[0]
|
|
1305
|
+
x2 = x1**2
|
|
1306
|
+
x3 = 1.5 * x0
|
|
1307
|
+
x4 = 5.568327996831708
|
|
1308
|
+
x5 = numpy.sqrt(x0)
|
|
1309
|
+
x6 = ax * bx * x0
|
|
1310
|
+
x7 = numpy.exp(-x6 * (A[0] - B[0]) ** 2)
|
|
1311
|
+
x8 = numpy.exp(-x6 * (A[1] - B[1]) ** 2)
|
|
1312
|
+
x9 = numpy.exp(-x6 * (A[2] - B[2]) ** 2)
|
|
1313
|
+
x10 = da * db * x0 * x1 * x4 * x5 * x7 * x8 * x9
|
|
1314
|
+
x11 = 0.2581988897471611
|
|
1315
|
+
x12 = -x0 * (ax * A[1] + bx * B[1]) + A[1]
|
|
1316
|
+
x13 = da * db * x0 * x4 * x5 * x7 * x8 * x9
|
|
1317
|
+
x14 = x12 * x13
|
|
1318
|
+
x15 = 0.5 * x0
|
|
1319
|
+
x16 = 0.5773502691896258
|
|
1320
|
+
x17 = x16 * (x15 + x2)
|
|
1321
|
+
x18 = -x0 * (ax * A[2] + bx * B[2]) + A[2]
|
|
1322
|
+
x19 = x13 * x18
|
|
1323
|
+
x20 = x12**2
|
|
1324
|
+
x21 = x15 + x20
|
|
1325
|
+
x22 = x10 * x16
|
|
1326
|
+
x23 = x18**2
|
|
1327
|
+
x24 = x15 + x23
|
|
1328
|
+
|
|
1329
|
+
# 10 item(s)
|
|
1330
|
+
result[0, 0] = numpy.sum(-x10 * x11 * (x2 + x3))
|
|
1331
|
+
result[1, 0] = numpy.sum(-x14 * x17)
|
|
1332
|
+
result[2, 0] = numpy.sum(-x17 * x19)
|
|
1333
|
+
result[3, 0] = numpy.sum(-x21 * x22)
|
|
1334
|
+
result[4, 0] = numpy.sum(-x10 * x12 * x18)
|
|
1335
|
+
result[5, 0] = numpy.sum(-x22 * x24)
|
|
1336
|
+
result[6, 0] = numpy.sum(-x11 * x14 * (x20 + x3))
|
|
1337
|
+
result[7, 0] = numpy.sum(-x16 * x19 * x21)
|
|
1338
|
+
result[8, 0] = numpy.sum(-x14 * x16 * x24)
|
|
1339
|
+
result[9, 0] = numpy.sum(-x11 * x19 * (x23 + x3))
|
|
1340
|
+
return result
|
|
1341
|
+
|
|
1342
|
+
|
|
1343
|
+
def ovlp3d_31(ax, da, A, bx, db, B):
|
|
1344
|
+
"""Cartesian 3D (fp) overlap integral.
|
|
1345
|
+
|
|
1346
|
+
Generated code; DO NOT modify by hand!"""
|
|
1347
|
+
|
|
1348
|
+
result = numpy.zeros((10, 3), dtype=float)
|
|
1349
|
+
|
|
1350
|
+
x0 = (ax + bx) ** (-1.0)
|
|
1351
|
+
x1 = x0 * (ax * A[0] + bx * B[0])
|
|
1352
|
+
x2 = -x1
|
|
1353
|
+
x3 = x2 + A[0]
|
|
1354
|
+
x4 = x3**2
|
|
1355
|
+
x5 = 3.0 * x0
|
|
1356
|
+
x6 = x2 + B[0]
|
|
1357
|
+
x7 = x3 * x6
|
|
1358
|
+
x8 = x0 * (-2.0 * x1 + A[0] + B[0]) + x3 * (x0 + 2.0 * x7)
|
|
1359
|
+
x9 = ax * bx * x0
|
|
1360
|
+
x10 = (
|
|
1361
|
+
5.568327996831708
|
|
1362
|
+
* da
|
|
1363
|
+
* db
|
|
1364
|
+
* numpy.exp(-x9 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
1365
|
+
)
|
|
1366
|
+
x11 = x0**1.5 * x10
|
|
1367
|
+
x12 = 3.872983346207417 * x11
|
|
1368
|
+
x13 = 0.01666666666666667 * x12
|
|
1369
|
+
x14 = x0 * (ax * A[1] + bx * B[1])
|
|
1370
|
+
x15 = -x14
|
|
1371
|
+
x16 = x15 + B[1]
|
|
1372
|
+
x17 = 0.06666666666666667 * x12
|
|
1373
|
+
x18 = x16 * x17
|
|
1374
|
+
x19 = 1.5 * x0
|
|
1375
|
+
x20 = x3 * (x19 + x4)
|
|
1376
|
+
x21 = x0 * (ax * A[2] + bx * B[2])
|
|
1377
|
+
x22 = -x21
|
|
1378
|
+
x23 = x22 + B[2]
|
|
1379
|
+
x24 = x17 * x23
|
|
1380
|
+
x25 = x15 + A[1]
|
|
1381
|
+
x26 = x11 * x25
|
|
1382
|
+
x27 = 1.732050807568877
|
|
1383
|
+
x28 = 0.1666666666666667 * x27
|
|
1384
|
+
x29 = x28 * x8
|
|
1385
|
+
x30 = 0.5 * x0
|
|
1386
|
+
x31 = x16 * x25
|
|
1387
|
+
x32 = x30 + x31
|
|
1388
|
+
x33 = 0.3333333333333333 * x27
|
|
1389
|
+
x34 = x33 * (x30 + x4)
|
|
1390
|
+
x35 = x0**1.5 * x10
|
|
1391
|
+
x36 = x34 * x35
|
|
1392
|
+
x37 = x22 + A[2]
|
|
1393
|
+
x38 = x11 * x37
|
|
1394
|
+
x39 = x23 * x37
|
|
1395
|
+
x40 = x30 + x39
|
|
1396
|
+
x41 = x25**2
|
|
1397
|
+
x42 = x30 + x41
|
|
1398
|
+
x43 = x30 + x7
|
|
1399
|
+
x44 = x33 * x35
|
|
1400
|
+
x45 = x43 * x44
|
|
1401
|
+
x46 = x0 * (-2.0 * x14 + A[1] + B[1]) + x25 * (x0 + 2.0 * x31)
|
|
1402
|
+
x47 = x28 * x46
|
|
1403
|
+
x48 = x11 * x3
|
|
1404
|
+
x49 = x33 * x48
|
|
1405
|
+
x50 = x37**2
|
|
1406
|
+
x51 = x30 + x50
|
|
1407
|
+
x52 = x0 * (-2.0 * x21 + A[2] + B[2]) + x37 * (x0 + 2.0 * x39)
|
|
1408
|
+
x53 = x28 * x52
|
|
1409
|
+
x54 = x25 * (x19 + x41)
|
|
1410
|
+
x55 = x17 * x6
|
|
1411
|
+
x56 = x33 * x6
|
|
1412
|
+
x57 = x37 * (x19 + x50)
|
|
1413
|
+
|
|
1414
|
+
# 30 item(s)
|
|
1415
|
+
result[0, 0] = numpy.sum(x13 * (x0 * (2.0 * x4 + x5 + 4.0 * x7) + 2.0 * x3 * x8))
|
|
1416
|
+
result[0, 1] = numpy.sum(x18 * x20)
|
|
1417
|
+
result[0, 2] = numpy.sum(x20 * x24)
|
|
1418
|
+
result[1, 0] = numpy.sum(x26 * x29)
|
|
1419
|
+
result[1, 1] = numpy.sum(x32 * x36)
|
|
1420
|
+
result[1, 2] = numpy.sum(x23 * x26 * x34)
|
|
1421
|
+
result[2, 0] = numpy.sum(x29 * x38)
|
|
1422
|
+
result[2, 1] = numpy.sum(x16 * x34 * x38)
|
|
1423
|
+
result[2, 2] = numpy.sum(x36 * x40)
|
|
1424
|
+
result[3, 0] = numpy.sum(x42 * x45)
|
|
1425
|
+
result[3, 1] = numpy.sum(x47 * x48)
|
|
1426
|
+
result[3, 2] = numpy.sum(x23 * x42 * x49)
|
|
1427
|
+
result[4, 0] = numpy.sum(x25 * x38 * x43)
|
|
1428
|
+
result[4, 1] = numpy.sum(x3 * x32 * x38)
|
|
1429
|
+
result[4, 2] = numpy.sum(x26 * x3 * x40)
|
|
1430
|
+
result[5, 0] = numpy.sum(x45 * x51)
|
|
1431
|
+
result[5, 1] = numpy.sum(x16 * x49 * x51)
|
|
1432
|
+
result[5, 2] = numpy.sum(x48 * x53)
|
|
1433
|
+
result[6, 0] = numpy.sum(x54 * x55)
|
|
1434
|
+
result[6, 1] = numpy.sum(x13 * (x0 * (4.0 * x31 + 2.0 * x41 + x5) + 2.0 * x25 * x46))
|
|
1435
|
+
result[6, 2] = numpy.sum(x24 * x54)
|
|
1436
|
+
result[7, 0] = numpy.sum(x38 * x42 * x56)
|
|
1437
|
+
result[7, 1] = numpy.sum(x38 * x47)
|
|
1438
|
+
result[7, 2] = numpy.sum(x40 * x42 * x44)
|
|
1439
|
+
result[8, 0] = numpy.sum(x26 * x51 * x56)
|
|
1440
|
+
result[8, 1] = numpy.sum(x32 * x44 * x51)
|
|
1441
|
+
result[8, 2] = numpy.sum(x26 * x53)
|
|
1442
|
+
result[9, 0] = numpy.sum(x55 * x57)
|
|
1443
|
+
result[9, 1] = numpy.sum(x18 * x57)
|
|
1444
|
+
result[9, 2] = numpy.sum(x13 * (x0 * (4.0 * x39 + x5 + 2.0 * x50) + 2.0 * x37 * x52))
|
|
1445
|
+
return result
|
|
1446
|
+
|
|
1447
|
+
|
|
1448
|
+
def ovlp3d_32(ax, da, A, bx, db, B):
|
|
1449
|
+
"""Cartesian 3D (fd) overlap integral.
|
|
1450
|
+
|
|
1451
|
+
Generated code; DO NOT modify by hand!"""
|
|
1452
|
+
|
|
1453
|
+
result = numpy.zeros((10, 6), dtype=float)
|
|
1454
|
+
|
|
1455
|
+
x0 = (ax + bx) ** (-1.0)
|
|
1456
|
+
x1 = x0 * (ax * A[0] + bx * B[0])
|
|
1457
|
+
x2 = -x1
|
|
1458
|
+
x3 = x2 + B[0]
|
|
1459
|
+
x4 = x3**2
|
|
1460
|
+
x5 = 3.0 * x0
|
|
1461
|
+
x6 = x2 + A[0]
|
|
1462
|
+
x7 = x3 * x6
|
|
1463
|
+
x8 = x5 + 4.0 * x7
|
|
1464
|
+
x9 = x0 * (-2.0 * x1 + A[0] + B[0])
|
|
1465
|
+
x10 = x0 + 2.0 * x7
|
|
1466
|
+
x11 = x10 * x3
|
|
1467
|
+
x12 = x11 + x9
|
|
1468
|
+
x13 = 2.0 * x6
|
|
1469
|
+
x14 = x0 * (2.0 * x4 + x8) + x12 * x13
|
|
1470
|
+
x15 = x10 * x6
|
|
1471
|
+
x16 = 2.0 * x0
|
|
1472
|
+
x17 = 2.23606797749979
|
|
1473
|
+
x18 = ax * bx * x0
|
|
1474
|
+
x19 = (
|
|
1475
|
+
5.568327996831708
|
|
1476
|
+
* da
|
|
1477
|
+
* db
|
|
1478
|
+
* numpy.exp(-x18 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
1479
|
+
)
|
|
1480
|
+
x20 = x0**1.5 * x19
|
|
1481
|
+
x21 = 0.01666666666666667 * x20
|
|
1482
|
+
x22 = x17 * x21
|
|
1483
|
+
x23 = x0 * (ax * A[1] + bx * B[1])
|
|
1484
|
+
x24 = -x23
|
|
1485
|
+
x25 = x24 + B[1]
|
|
1486
|
+
x26 = x6**2
|
|
1487
|
+
x27 = x15 + x9
|
|
1488
|
+
x28 = 3.872983346207417
|
|
1489
|
+
x29 = x21 * x28
|
|
1490
|
+
x30 = x29 * (x0 * (2.0 * x26 + x8) + x13 * x27)
|
|
1491
|
+
x31 = x0 * (ax * A[2] + bx * B[2])
|
|
1492
|
+
x32 = -x31
|
|
1493
|
+
x33 = x32 + B[2]
|
|
1494
|
+
x34 = x25**2
|
|
1495
|
+
x35 = 0.5 * x0
|
|
1496
|
+
x36 = x34 + x35
|
|
1497
|
+
x37 = 0.06666666666666667 * x17
|
|
1498
|
+
x38 = x36 * x37
|
|
1499
|
+
x39 = 1.5 * x0
|
|
1500
|
+
x40 = x26 + x39
|
|
1501
|
+
x41 = x0**1.5 * x19
|
|
1502
|
+
x42 = x41 * x6
|
|
1503
|
+
x43 = x40 * x42
|
|
1504
|
+
x44 = x20 * x33
|
|
1505
|
+
x45 = 0.06666666666666667 * x28
|
|
1506
|
+
x46 = x33**2
|
|
1507
|
+
x47 = x35 + x46
|
|
1508
|
+
x48 = x37 * x47
|
|
1509
|
+
x49 = x24 + A[1]
|
|
1510
|
+
x50 = 0.08333333333333333 * x20
|
|
1511
|
+
x51 = x14 * x50
|
|
1512
|
+
x52 = x25 * x49
|
|
1513
|
+
x53 = x35 + x52
|
|
1514
|
+
x54 = 1.732050807568877
|
|
1515
|
+
x55 = 0.1666666666666667 * x41
|
|
1516
|
+
x56 = x54 * x55
|
|
1517
|
+
x57 = x27 * x56
|
|
1518
|
+
x58 = x44 * x49
|
|
1519
|
+
x59 = 0.1666666666666667 * x54
|
|
1520
|
+
x60 = x27 * x59
|
|
1521
|
+
x61 = x0 * (-2.0 * x23 + A[1] + B[1])
|
|
1522
|
+
x62 = x0 + 2.0 * x52
|
|
1523
|
+
x63 = x25 * x62
|
|
1524
|
+
x64 = x61 + x63
|
|
1525
|
+
x65 = x26 + x35
|
|
1526
|
+
x66 = x55 * x65
|
|
1527
|
+
x67 = 0.3333333333333333 * x54
|
|
1528
|
+
x68 = x33 * x67
|
|
1529
|
+
x69 = x41 * x65
|
|
1530
|
+
x70 = 0.3333333333333333 * x47
|
|
1531
|
+
x71 = x41 * x49
|
|
1532
|
+
x72 = x32 + A[2]
|
|
1533
|
+
x73 = x20 * x72
|
|
1534
|
+
x74 = x25 * x73
|
|
1535
|
+
x75 = x33 * x72
|
|
1536
|
+
x76 = x35 + x75
|
|
1537
|
+
x77 = 0.3333333333333333 * x36
|
|
1538
|
+
x78 = x41 * x72
|
|
1539
|
+
x79 = x25 * x67
|
|
1540
|
+
x80 = x0 * (-2.0 * x31 + A[2] + B[2])
|
|
1541
|
+
x81 = x0 + 2.0 * x75
|
|
1542
|
+
x82 = x33 * x81
|
|
1543
|
+
x83 = x80 + x82
|
|
1544
|
+
x84 = x49**2
|
|
1545
|
+
x85 = x35 + x84
|
|
1546
|
+
x86 = x12 * x55
|
|
1547
|
+
x87 = x49 * x62
|
|
1548
|
+
x88 = x61 + x87
|
|
1549
|
+
x89 = x35 + x7
|
|
1550
|
+
x90 = x56 * x89
|
|
1551
|
+
x91 = x41 * x89
|
|
1552
|
+
x92 = x5 + 4.0 * x52
|
|
1553
|
+
x93 = 2.0 * x49
|
|
1554
|
+
x94 = x0 * (2.0 * x34 + x92) + x64 * x93
|
|
1555
|
+
x95 = x50 * x6
|
|
1556
|
+
x96 = x59 * x6
|
|
1557
|
+
x97 = x59 * x73
|
|
1558
|
+
x98 = x20 * x96
|
|
1559
|
+
x99 = x72**2
|
|
1560
|
+
x100 = x35 + x99
|
|
1561
|
+
x101 = x72 * x81
|
|
1562
|
+
x102 = x101 + x80
|
|
1563
|
+
x103 = x5 + 4.0 * x75
|
|
1564
|
+
x104 = 2.0 * x72
|
|
1565
|
+
x105 = x0 * (x103 + 2.0 * x46) + x104 * x83
|
|
1566
|
+
x106 = x39 + x84
|
|
1567
|
+
x107 = x106 * x71
|
|
1568
|
+
x108 = x35 + x4
|
|
1569
|
+
x109 = x108 * x37
|
|
1570
|
+
x110 = x29 * (x0 * (2.0 * x84 + x92) + x88 * x93)
|
|
1571
|
+
x111 = x3 * x45
|
|
1572
|
+
x112 = 0.3333333333333333 * x108
|
|
1573
|
+
x113 = x3 * x41 * x67
|
|
1574
|
+
x114 = x39 + x99
|
|
1575
|
+
x115 = x114 * x78
|
|
1576
|
+
x116 = x29 * (x0 * (x103 + 2.0 * x99) + x102 * x104)
|
|
1577
|
+
|
|
1578
|
+
# 60 item(s)
|
|
1579
|
+
result[0, 0] = numpy.sum(-x22 * (x14 * x6 + x16 * (x11 + x15 + 2.0 * x9)))
|
|
1580
|
+
result[0, 1] = numpy.sum(-x25 * x30)
|
|
1581
|
+
result[0, 2] = numpy.sum(-x30 * x33)
|
|
1582
|
+
result[0, 3] = numpy.sum(-x38 * x43)
|
|
1583
|
+
result[0, 4] = numpy.sum(-x25 * x40 * x44 * x45 * x6)
|
|
1584
|
+
result[0, 5] = numpy.sum(-x43 * x48)
|
|
1585
|
+
result[1, 0] = numpy.sum(-x49 * x51)
|
|
1586
|
+
result[1, 1] = numpy.sum(-x53 * x57)
|
|
1587
|
+
result[1, 2] = numpy.sum(-x58 * x60)
|
|
1588
|
+
result[1, 3] = numpy.sum(-x64 * x66)
|
|
1589
|
+
result[1, 4] = numpy.sum(-x53 * x68 * x69)
|
|
1590
|
+
result[1, 5] = numpy.sum(-x65 * x70 * x71)
|
|
1591
|
+
result[2, 0] = numpy.sum(-x51 * x72)
|
|
1592
|
+
result[2, 1] = numpy.sum(-x60 * x74)
|
|
1593
|
+
result[2, 2] = numpy.sum(-x57 * x76)
|
|
1594
|
+
result[2, 3] = numpy.sum(-x65 * x77 * x78)
|
|
1595
|
+
result[2, 4] = numpy.sum(-x69 * x76 * x79)
|
|
1596
|
+
result[2, 5] = numpy.sum(-x66 * x83)
|
|
1597
|
+
result[3, 0] = numpy.sum(-x85 * x86)
|
|
1598
|
+
result[3, 1] = numpy.sum(-x88 * x90)
|
|
1599
|
+
result[3, 2] = numpy.sum(-x68 * x85 * x91)
|
|
1600
|
+
result[3, 3] = numpy.sum(-x94 * x95)
|
|
1601
|
+
result[3, 4] = numpy.sum(-x44 * x88 * x96)
|
|
1602
|
+
result[3, 5] = numpy.sum(-x42 * x70 * x85)
|
|
1603
|
+
result[4, 0] = numpy.sum(-x12 * x49 * x97)
|
|
1604
|
+
result[4, 1] = numpy.sum(-x53 * x72 * x91)
|
|
1605
|
+
result[4, 2] = numpy.sum(-x49 * x76 * x91)
|
|
1606
|
+
result[4, 3] = numpy.sum(-x64 * x73 * x96)
|
|
1607
|
+
result[4, 4] = numpy.sum(-x42 * x53 * x76)
|
|
1608
|
+
result[4, 5] = numpy.sum(-x49 * x83 * x98)
|
|
1609
|
+
result[5, 0] = numpy.sum(-x100 * x86)
|
|
1610
|
+
result[5, 1] = numpy.sum(-x100 * x79 * x91)
|
|
1611
|
+
result[5, 2] = numpy.sum(-x102 * x90)
|
|
1612
|
+
result[5, 3] = numpy.sum(-x100 * x42 * x77)
|
|
1613
|
+
result[5, 4] = numpy.sum(-x102 * x25 * x98)
|
|
1614
|
+
result[5, 5] = numpy.sum(-x105 * x95)
|
|
1615
|
+
result[6, 0] = numpy.sum(-x107 * x109)
|
|
1616
|
+
result[6, 1] = numpy.sum(-x110 * x3)
|
|
1617
|
+
result[6, 2] = numpy.sum(-x106 * x111 * x58)
|
|
1618
|
+
result[6, 3] = numpy.sum(-x22 * (x16 * (2.0 * x61 + x63 + x87) + x49 * x94))
|
|
1619
|
+
result[6, 4] = numpy.sum(-x110 * x33)
|
|
1620
|
+
result[6, 5] = numpy.sum(-x107 * x48)
|
|
1621
|
+
result[7, 0] = numpy.sum(-x112 * x78 * x85)
|
|
1622
|
+
result[7, 1] = numpy.sum(-x3 * x88 * x97)
|
|
1623
|
+
result[7, 2] = numpy.sum(-x113 * x76 * x85)
|
|
1624
|
+
result[7, 3] = numpy.sum(-x50 * x72 * x94)
|
|
1625
|
+
result[7, 4] = numpy.sum(-x56 * x76 * x88)
|
|
1626
|
+
result[7, 5] = numpy.sum(-x55 * x83 * x85)
|
|
1627
|
+
result[8, 0] = numpy.sum(-x100 * x112 * x71)
|
|
1628
|
+
result[8, 1] = numpy.sum(-x100 * x113 * x53)
|
|
1629
|
+
result[8, 2] = numpy.sum(-x102 * x20 * x3 * x49 * x59)
|
|
1630
|
+
result[8, 3] = numpy.sum(-x100 * x55 * x64)
|
|
1631
|
+
result[8, 4] = numpy.sum(-x102 * x53 * x56)
|
|
1632
|
+
result[8, 5] = numpy.sum(-x105 * x49 * x50)
|
|
1633
|
+
result[9, 0] = numpy.sum(-x109 * x115)
|
|
1634
|
+
result[9, 1] = numpy.sum(-x111 * x114 * x74)
|
|
1635
|
+
result[9, 2] = numpy.sum(-x116 * x3)
|
|
1636
|
+
result[9, 3] = numpy.sum(-x115 * x38)
|
|
1637
|
+
result[9, 4] = numpy.sum(-x116 * x25)
|
|
1638
|
+
result[9, 5] = numpy.sum(-x22 * (x105 * x72 + x16 * (x101 + 2.0 * x80 + x82)))
|
|
1639
|
+
return result
|
|
1640
|
+
|
|
1641
|
+
|
|
1642
|
+
def ovlp3d_33(ax, da, A, bx, db, B):
|
|
1643
|
+
"""Cartesian 3D (ff) overlap integral.
|
|
1644
|
+
|
|
1645
|
+
Generated code; DO NOT modify by hand!"""
|
|
1646
|
+
|
|
1647
|
+
result = numpy.zeros((10, 10), dtype=float)
|
|
1648
|
+
|
|
1649
|
+
x0 = (ax + bx) ** (-1.0)
|
|
1650
|
+
x1 = x0 * (ax * A[0] + bx * B[0])
|
|
1651
|
+
x2 = -x1
|
|
1652
|
+
x3 = x2 + B[0]
|
|
1653
|
+
x4 = x0 * (-2.0 * x1 + A[0] + B[0])
|
|
1654
|
+
x5 = x2 + A[0]
|
|
1655
|
+
x6 = x3 * x5
|
|
1656
|
+
x7 = x0 + 2.0 * x6
|
|
1657
|
+
x8 = x3 * x7
|
|
1658
|
+
x9 = x4 + x8
|
|
1659
|
+
x10 = x3 * x9
|
|
1660
|
+
x11 = x3**2
|
|
1661
|
+
x12 = 3.0 * x0
|
|
1662
|
+
x13 = x12 + 4.0 * x6
|
|
1663
|
+
x14 = x0 * (2.0 * x11 + x13)
|
|
1664
|
+
x15 = x5 * x9
|
|
1665
|
+
x16 = x14 + 2.0 * x15
|
|
1666
|
+
x17 = x5 * x7
|
|
1667
|
+
x18 = 2.0 * x0
|
|
1668
|
+
x19 = x18 * (x17 + 2.0 * x4 + x8)
|
|
1669
|
+
x20 = x16 * x3 + x19
|
|
1670
|
+
x21 = 2.0 * x5
|
|
1671
|
+
x22 = ax * bx * x0
|
|
1672
|
+
x23 = (
|
|
1673
|
+
5.568327996831708
|
|
1674
|
+
* da
|
|
1675
|
+
* db
|
|
1676
|
+
* numpy.exp(-x22 * ((A[0] - B[0]) ** 2 + (A[1] - B[1]) ** 2 + (A[2] - B[2]) ** 2))
|
|
1677
|
+
)
|
|
1678
|
+
x24 = x0**1.5 * x23
|
|
1679
|
+
x25 = 0.008333333333333333 * x24
|
|
1680
|
+
x26 = x0 * (ax * A[1] + bx * B[1])
|
|
1681
|
+
x27 = -x26
|
|
1682
|
+
x28 = x27 + B[1]
|
|
1683
|
+
x29 = 2.23606797749979
|
|
1684
|
+
x30 = 0.01666666666666667 * x29
|
|
1685
|
+
x31 = x24 * x30
|
|
1686
|
+
x32 = x31 * (x16 * x5 + x19)
|
|
1687
|
+
x33 = x0 * (ax * A[2] + bx * B[2])
|
|
1688
|
+
x34 = -x33
|
|
1689
|
+
x35 = x34 + B[2]
|
|
1690
|
+
x36 = x28**2
|
|
1691
|
+
x37 = 0.5 * x0
|
|
1692
|
+
x38 = x36 + x37
|
|
1693
|
+
x39 = x0**1.5 * x23
|
|
1694
|
+
x40 = x38 * x39
|
|
1695
|
+
x41 = x5**2
|
|
1696
|
+
x42 = x17 + x4
|
|
1697
|
+
x43 = x0 * (x13 + 2.0 * x41) + x21 * x42
|
|
1698
|
+
x44 = x30 * x43
|
|
1699
|
+
x45 = 0.06454972243679028
|
|
1700
|
+
x46 = x24 * x45
|
|
1701
|
+
x47 = x35**2
|
|
1702
|
+
x48 = x37 + x47
|
|
1703
|
+
x49 = x39 * x48
|
|
1704
|
+
x50 = 1.5 * x0
|
|
1705
|
+
x51 = 0.06666666666666667 * x5
|
|
1706
|
+
x52 = x51 * (x41 + x50)
|
|
1707
|
+
x53 = x36 + x50
|
|
1708
|
+
x54 = x28 * x39
|
|
1709
|
+
x55 = x53 * x54
|
|
1710
|
+
x56 = x29 * x52
|
|
1711
|
+
x57 = x47 + x50
|
|
1712
|
+
x58 = x35 * x39
|
|
1713
|
+
x59 = x57 * x58
|
|
1714
|
+
x60 = x27 + A[1]
|
|
1715
|
+
x61 = x20 * x31
|
|
1716
|
+
x62 = 0.08333333333333333 * x16
|
|
1717
|
+
x63 = x28 * x60
|
|
1718
|
+
x64 = x39 * (x37 + x63)
|
|
1719
|
+
x65 = x24 * x62
|
|
1720
|
+
x66 = x35 * x60
|
|
1721
|
+
x67 = x0 * (-2.0 * x26 + A[1] + B[1])
|
|
1722
|
+
x68 = x0 + 2.0 * x63
|
|
1723
|
+
x69 = x28 * x68
|
|
1724
|
+
x70 = x67 + x69
|
|
1725
|
+
x71 = 0.08333333333333333 * x39
|
|
1726
|
+
x72 = x42 * x71
|
|
1727
|
+
x73 = 1.732050807568877
|
|
1728
|
+
x74 = 0.1666666666666667 * x42
|
|
1729
|
+
x75 = x73 * x74
|
|
1730
|
+
x76 = x49 * x60
|
|
1731
|
+
x77 = x12 + 4.0 * x63
|
|
1732
|
+
x78 = x0 * (2.0 * x36 + x77)
|
|
1733
|
+
x79 = 2.0 * x70
|
|
1734
|
+
x80 = x28 * x79 + x78
|
|
1735
|
+
x81 = x37 + x41
|
|
1736
|
+
x82 = x39 * x81
|
|
1737
|
+
x83 = x30 * x82
|
|
1738
|
+
x84 = 0.1666666666666667 * x82
|
|
1739
|
+
x85 = 0.3333333333333333 * x81
|
|
1740
|
+
x86 = x29 * x57
|
|
1741
|
+
x87 = 0.06666666666666667 * x82
|
|
1742
|
+
x88 = x34 + A[2]
|
|
1743
|
+
x89 = x28 * x88
|
|
1744
|
+
x90 = x35 * x88
|
|
1745
|
+
x91 = x37 + x90
|
|
1746
|
+
x92 = x39 * x91
|
|
1747
|
+
x93 = x40 * x88
|
|
1748
|
+
x94 = x0 * (-2.0 * x33 + A[2] + B[2])
|
|
1749
|
+
x95 = x0 + 2.0 * x90
|
|
1750
|
+
x96 = x35 * x95
|
|
1751
|
+
x97 = x94 + x96
|
|
1752
|
+
x98 = x29 * x53
|
|
1753
|
+
x99 = x12 + 4.0 * x90
|
|
1754
|
+
x100 = x0 * (2.0 * x47 + x99)
|
|
1755
|
+
x101 = 2.0 * x97
|
|
1756
|
+
x102 = x100 + x101 * x35
|
|
1757
|
+
x103 = x60**2
|
|
1758
|
+
x104 = x103 + x37
|
|
1759
|
+
x105 = x104 * x39
|
|
1760
|
+
x106 = 2.0 * x10 + x14
|
|
1761
|
+
x107 = x106 * x30
|
|
1762
|
+
x108 = x60 * x68
|
|
1763
|
+
x109 = x108 + x67
|
|
1764
|
+
x110 = x71 * x9
|
|
1765
|
+
x111 = 0.1666666666666667 * x9
|
|
1766
|
+
x112 = x105 * x35
|
|
1767
|
+
x113 = x60 * x79 + x78
|
|
1768
|
+
x114 = x37 + x6
|
|
1769
|
+
x115 = x114 * x71
|
|
1770
|
+
x116 = x109 * x73
|
|
1771
|
+
x117 = 0.1666666666666667 * x114
|
|
1772
|
+
x118 = 0.3333333333333333 * x114
|
|
1773
|
+
x119 = x18 * (x108 + 2.0 * x67 + x69)
|
|
1774
|
+
x120 = x113 * x28 + x119
|
|
1775
|
+
x121 = x31 * x5
|
|
1776
|
+
x122 = x24 * x5
|
|
1777
|
+
x123 = 0.08333333333333333 * x113
|
|
1778
|
+
x124 = 0.1666666666666667 * x5
|
|
1779
|
+
x125 = x111 * x73
|
|
1780
|
+
x126 = x70 * x73
|
|
1781
|
+
x127 = x39 * x88
|
|
1782
|
+
x128 = x73 * x97
|
|
1783
|
+
x129 = x39 * x60
|
|
1784
|
+
x130 = x122 * x45
|
|
1785
|
+
x131 = x88**2
|
|
1786
|
+
x132 = x131 + x37
|
|
1787
|
+
x133 = x132 * x39
|
|
1788
|
+
x134 = x133 * x28
|
|
1789
|
+
x135 = x88 * x95
|
|
1790
|
+
x136 = x135 + x94
|
|
1791
|
+
x137 = x136 * x73
|
|
1792
|
+
x138 = x100 + x101 * x88
|
|
1793
|
+
x139 = 0.08333333333333333 * x138
|
|
1794
|
+
x140 = x18 * (x135 + 2.0 * x94 + x96)
|
|
1795
|
+
x141 = x138 * x35 + x140
|
|
1796
|
+
x142 = 0.06666666666666667 * x103 + 0.06666666666666667 * x50
|
|
1797
|
+
x143 = x3 * (x11 + x50)
|
|
1798
|
+
x144 = 2.0 * x60
|
|
1799
|
+
x145 = x0 * (2.0 * x103 + x77) + x109 * x144
|
|
1800
|
+
x146 = x145 * x30
|
|
1801
|
+
x147 = x11 + x37
|
|
1802
|
+
x148 = x147 * x39
|
|
1803
|
+
x149 = x142 * x29
|
|
1804
|
+
x150 = x31 * (x113 * x60 + x119)
|
|
1805
|
+
x151 = x24 * x3
|
|
1806
|
+
x152 = x151 * x45
|
|
1807
|
+
x153 = 0.06666666666666667 * x143 * x29
|
|
1808
|
+
x154 = 0.1666666666666667 * x148
|
|
1809
|
+
x155 = 0.3333333333333333 * x147
|
|
1810
|
+
x156 = 0.1666666666666667 * x3
|
|
1811
|
+
x157 = 0.06666666666666667 * x131 + 0.06666666666666667 * x50
|
|
1812
|
+
x158 = x157 * x29
|
|
1813
|
+
x159 = 2.0 * x88
|
|
1814
|
+
x160 = x0 * (2.0 * x131 + x99) + x136 * x159
|
|
1815
|
+
x161 = x160 * x30
|
|
1816
|
+
x162 = x31 * (x138 * x88 + x140)
|
|
1817
|
+
|
|
1818
|
+
# 100 item(s)
|
|
1819
|
+
result[0, 0] = numpy.sum(x25 * (x0 * (4.0 * x10 + 5.0 * x14 + 6.0 * x15) + x20 * x21))
|
|
1820
|
+
result[0, 1] = numpy.sum(x28 * x32)
|
|
1821
|
+
result[0, 2] = numpy.sum(x32 * x35)
|
|
1822
|
+
result[0, 3] = numpy.sum(x40 * x44)
|
|
1823
|
+
result[0, 4] = numpy.sum(x28 * x35 * x43 * x46)
|
|
1824
|
+
result[0, 5] = numpy.sum(x44 * x49)
|
|
1825
|
+
result[0, 6] = numpy.sum(x52 * x55)
|
|
1826
|
+
result[0, 7] = numpy.sum(x35 * x40 * x56)
|
|
1827
|
+
result[0, 8] = numpy.sum(x28 * x49 * x56)
|
|
1828
|
+
result[0, 9] = numpy.sum(x52 * x59)
|
|
1829
|
+
result[1, 0] = numpy.sum(x60 * x61)
|
|
1830
|
+
result[1, 1] = numpy.sum(x62 * x64)
|
|
1831
|
+
result[1, 2] = numpy.sum(x65 * x66)
|
|
1832
|
+
result[1, 3] = numpy.sum(x70 * x72)
|
|
1833
|
+
result[1, 4] = numpy.sum(x35 * x64 * x75)
|
|
1834
|
+
result[1, 5] = numpy.sum(x74 * x76)
|
|
1835
|
+
result[1, 6] = numpy.sum(x80 * x83)
|
|
1836
|
+
result[1, 7] = numpy.sum(x35 * x70 * x84)
|
|
1837
|
+
result[1, 8] = numpy.sum(x48 * x64 * x85)
|
|
1838
|
+
result[1, 9] = numpy.sum(x66 * x86 * x87)
|
|
1839
|
+
result[2, 0] = numpy.sum(x61 * x88)
|
|
1840
|
+
result[2, 1] = numpy.sum(x65 * x89)
|
|
1841
|
+
result[2, 2] = numpy.sum(x62 * x92)
|
|
1842
|
+
result[2, 3] = numpy.sum(x74 * x93)
|
|
1843
|
+
result[2, 4] = numpy.sum(x28 * x75 * x92)
|
|
1844
|
+
result[2, 5] = numpy.sum(x72 * x97)
|
|
1845
|
+
result[2, 6] = numpy.sum(x87 * x89 * x98)
|
|
1846
|
+
result[2, 7] = numpy.sum(x38 * x85 * x92)
|
|
1847
|
+
result[2, 8] = numpy.sum(x28 * x84 * x97)
|
|
1848
|
+
result[2, 9] = numpy.sum(x102 * x83)
|
|
1849
|
+
result[3, 0] = numpy.sum(x105 * x107)
|
|
1850
|
+
result[3, 1] = numpy.sum(x109 * x110)
|
|
1851
|
+
result[3, 2] = numpy.sum(x111 * x112)
|
|
1852
|
+
result[3, 3] = numpy.sum(x113 * x115)
|
|
1853
|
+
result[3, 4] = numpy.sum(x116 * x117 * x58)
|
|
1854
|
+
result[3, 5] = numpy.sum(x104 * x118 * x49)
|
|
1855
|
+
result[3, 6] = numpy.sum(x120 * x121)
|
|
1856
|
+
result[3, 7] = numpy.sum(x122 * x123 * x35)
|
|
1857
|
+
result[3, 8] = numpy.sum(x109 * x124 * x49)
|
|
1858
|
+
result[3, 9] = numpy.sum(x112 * x51 * x86)
|
|
1859
|
+
result[4, 0] = numpy.sum(x106 * x46 * x60 * x88)
|
|
1860
|
+
result[4, 1] = numpy.sum(x125 * x64 * x88)
|
|
1861
|
+
result[4, 2] = numpy.sum(x125 * x60 * x92)
|
|
1862
|
+
result[4, 3] = numpy.sum(x117 * x126 * x127)
|
|
1863
|
+
result[4, 4] = numpy.sum(x114 * x64 * x91)
|
|
1864
|
+
result[4, 5] = numpy.sum(x117 * x128 * x129)
|
|
1865
|
+
result[4, 6] = numpy.sum(x130 * x80 * x88)
|
|
1866
|
+
result[4, 7] = numpy.sum(x124 * x126 * x92)
|
|
1867
|
+
result[4, 8] = numpy.sum(x124 * x128 * x64)
|
|
1868
|
+
result[4, 9] = numpy.sum(x102 * x130 * x60)
|
|
1869
|
+
result[5, 0] = numpy.sum(x107 * x133)
|
|
1870
|
+
result[5, 1] = numpy.sum(x111 * x134)
|
|
1871
|
+
result[5, 2] = numpy.sum(x110 * x136)
|
|
1872
|
+
result[5, 3] = numpy.sum(x118 * x132 * x40)
|
|
1873
|
+
result[5, 4] = numpy.sum(x117 * x137 * x54)
|
|
1874
|
+
result[5, 5] = numpy.sum(x115 * x138)
|
|
1875
|
+
result[5, 6] = numpy.sum(x134 * x51 * x98)
|
|
1876
|
+
result[5, 7] = numpy.sum(x124 * x136 * x40)
|
|
1877
|
+
result[5, 8] = numpy.sum(x122 * x139 * x28)
|
|
1878
|
+
result[5, 9] = numpy.sum(x121 * x141)
|
|
1879
|
+
result[6, 0] = numpy.sum(x129 * x142 * x143)
|
|
1880
|
+
result[6, 1] = numpy.sum(x146 * x148)
|
|
1881
|
+
result[6, 2] = numpy.sum(x148 * x149 * x66)
|
|
1882
|
+
result[6, 3] = numpy.sum(x150 * x3)
|
|
1883
|
+
result[6, 4] = numpy.sum(x145 * x152 * x35)
|
|
1884
|
+
result[6, 5] = numpy.sum(x149 * x3 * x76)
|
|
1885
|
+
result[6, 6] = numpy.sum(
|
|
1886
|
+
x25 * (x0 * (4.0 * x28 * x70 + 6.0 * x60 * x70 + 5.0 * x78) + x120 * x144)
|
|
1887
|
+
)
|
|
1888
|
+
result[6, 7] = numpy.sum(x150 * x35)
|
|
1889
|
+
result[6, 8] = numpy.sum(x146 * x49)
|
|
1890
|
+
result[6, 9] = numpy.sum(x142 * x59 * x60)
|
|
1891
|
+
result[7, 0] = numpy.sum(x105 * x153 * x88)
|
|
1892
|
+
result[7, 1] = numpy.sum(x109 * x154 * x88)
|
|
1893
|
+
result[7, 2] = numpy.sum(x104 * x155 * x92)
|
|
1894
|
+
result[7, 3] = numpy.sum(x123 * x151 * x88)
|
|
1895
|
+
result[7, 4] = numpy.sum(x116 * x156 * x92)
|
|
1896
|
+
result[7, 5] = numpy.sum(x105 * x156 * x97)
|
|
1897
|
+
result[7, 6] = numpy.sum(x120 * x31 * x88)
|
|
1898
|
+
result[7, 7] = numpy.sum(x113 * x71 * x91)
|
|
1899
|
+
result[7, 8] = numpy.sum(x109 * x71 * x97)
|
|
1900
|
+
result[7, 9] = numpy.sum(x102 * x105 * x30)
|
|
1901
|
+
result[8, 0] = numpy.sum(x133 * x153 * x60)
|
|
1902
|
+
result[8, 1] = numpy.sum(x132 * x155 * x64)
|
|
1903
|
+
result[8, 2] = numpy.sum(x136 * x154 * x60)
|
|
1904
|
+
result[8, 3] = numpy.sum(x133 * x156 * x70)
|
|
1905
|
+
result[8, 4] = numpy.sum(x137 * x156 * x64)
|
|
1906
|
+
result[8, 5] = numpy.sum(x139 * x151 * x60)
|
|
1907
|
+
result[8, 6] = numpy.sum(x133 * x30 * x80)
|
|
1908
|
+
result[8, 7] = numpy.sum(x136 * x70 * x71)
|
|
1909
|
+
result[8, 8] = numpy.sum(x139 * x64)
|
|
1910
|
+
result[8, 9] = numpy.sum(x141 * x31 * x60)
|
|
1911
|
+
result[9, 0] = numpy.sum(x127 * x143 * x157)
|
|
1912
|
+
result[9, 1] = numpy.sum(x148 * x158 * x89)
|
|
1913
|
+
result[9, 2] = numpy.sum(x148 * x161)
|
|
1914
|
+
result[9, 3] = numpy.sum(x158 * x3 * x93)
|
|
1915
|
+
result[9, 4] = numpy.sum(x152 * x160 * x28)
|
|
1916
|
+
result[9, 5] = numpy.sum(x162 * x3)
|
|
1917
|
+
result[9, 6] = numpy.sum(x157 * x55 * x88)
|
|
1918
|
+
result[9, 7] = numpy.sum(x161 * x40)
|
|
1919
|
+
result[9, 8] = numpy.sum(x162 * x28)
|
|
1920
|
+
result[9, 9] = numpy.sum(
|
|
1921
|
+
x25 * (x0 * (5.0 * x100 + 4.0 * x35 * x97 + 6.0 * x88 * x97) + x141 * x159)
|
|
1922
|
+
)
|
|
1923
|
+
return result
|
|
1924
|
+
|
|
1925
|
+
|
|
1926
|
+
def ovlp3d_34(ax, da, A, bx, db, B):
|
|
1927
|
+
"""Cartesian 3D (fg) overlap integral.
|
|
1928
|
+
|
|
1929
|
+
Generated code; DO NOT modify by hand!"""
|
|
1930
|
+
|
|
1931
|
+
result = numpy.zeros((10, 15), dtype=float)
|
|
1932
|
+
|
|
1933
|
+
x0 = 0.5 / (ax + bx)
|
|
1934
|
+
x1 = (ax + bx) ** (-1.0)
|
|
1935
|
+
x2 = -x1 * (ax * A[0] + bx * B[0])
|
|
1936
|
+
x3 = -x2 - A[0]
|
|
1937
|
+
x4 = -x2 - B[0]
|
|
1938
|
+
x5 = ax * bx * x1
|
|
1939
|
+
x6 = numpy.exp(-x5 * (A[0] - B[0]) ** 2)
|
|
1940
|
+
x7 = 1.772453850905516 * numpy.sqrt(x1)
|
|
1941
|
+
x8 = x6 * x7
|
|
1942
|
+
x9 = x4**2 * x8
|
|
1943
|
+
x10 = x0 * x8
|
|
1944
|
+
x11 = 3.0 * x10
|
|
1945
|
+
x12 = x3 * x8
|
|
1946
|
+
x13 = x12 * x4
|
|
1947
|
+
x14 = x11 + 2.0 * x13
|
|
1948
|
+
x15 = x0 * (x14 + x9)
|
|
1949
|
+
x16 = x4 * x8
|
|
1950
|
+
x17 = x0 * (x12 + x16)
|
|
1951
|
+
x18 = x10 + x13
|
|
1952
|
+
x19 = x18 * x4
|
|
1953
|
+
x20 = x17 + x19
|
|
1954
|
+
x21 = x20 * x3
|
|
1955
|
+
x22 = x15 + x21
|
|
1956
|
+
x23 = x22 * x3
|
|
1957
|
+
x24 = x22 * x4
|
|
1958
|
+
x25 = x18 * x3
|
|
1959
|
+
x26 = 2.0 * x0 * (2.0 * x17 + x19 + x25)
|
|
1960
|
+
x27 = x20 * x4
|
|
1961
|
+
x28 = x0 * (5.0 * x15 + 3.0 * x21 + 2.0 * x27)
|
|
1962
|
+
x29 = x24 + x26
|
|
1963
|
+
x30 = x28 + x29 * x3
|
|
1964
|
+
x31 = da * db
|
|
1965
|
+
x32 = 0.009523809523809524 * x31
|
|
1966
|
+
x33 = 2.645751311064591 * x32
|
|
1967
|
+
x34 = numpy.exp(-x5 * (A[1] - B[1]) ** 2)
|
|
1968
|
+
x35 = numpy.exp(-x5 * (A[2] - B[2]) ** 2)
|
|
1969
|
+
x36 = 3.141592653589793 * x1 * x35
|
|
1970
|
+
x37 = x34 * x36
|
|
1971
|
+
x38 = -x1 * (ax * A[1] + bx * B[1])
|
|
1972
|
+
x39 = -x38 - B[1]
|
|
1973
|
+
x40 = 0.06666666666666667 * x31
|
|
1974
|
+
x41 = x39 * x40
|
|
1975
|
+
x42 = x30 * x37
|
|
1976
|
+
x43 = -x1 * (ax * A[2] + bx * B[2])
|
|
1977
|
+
x44 = -x43 - B[2]
|
|
1978
|
+
x45 = x40 * x44
|
|
1979
|
+
x46 = x23 + x26
|
|
1980
|
+
x47 = x35 * x7
|
|
1981
|
+
x48 = 3.872983346207417
|
|
1982
|
+
x49 = 0.02222222222222222 * x48
|
|
1983
|
+
x50 = x34 * x7
|
|
1984
|
+
x51 = x39**2 * x50
|
|
1985
|
+
x52 = x0 * x50
|
|
1986
|
+
x53 = x51 + x52
|
|
1987
|
+
x54 = x31 * x53
|
|
1988
|
+
x55 = x49 * x54
|
|
1989
|
+
x56 = 2.23606797749979
|
|
1990
|
+
x57 = x40 * x56
|
|
1991
|
+
x58 = x44 * x57
|
|
1992
|
+
x59 = x37 * x58
|
|
1993
|
+
x60 = x44**2 * x47
|
|
1994
|
+
x61 = x0 * x47
|
|
1995
|
+
x62 = x60 + x61
|
|
1996
|
+
x63 = x31 * x62
|
|
1997
|
+
x64 = x49 * x63
|
|
1998
|
+
x65 = 2.0 * x52
|
|
1999
|
+
x66 = x39 * (x53 + x65)
|
|
2000
|
+
x67 = x3**2 * x8
|
|
2001
|
+
x68 = x17 + x25
|
|
2002
|
+
x69 = x0 * (x14 + x67) + x3 * x68
|
|
2003
|
+
x70 = x40 * x69
|
|
2004
|
+
x71 = x44 * x47
|
|
2005
|
+
x72 = x57 * x71
|
|
2006
|
+
x73 = x39 * x50
|
|
2007
|
+
x74 = 0.06666666666666667 * x56 * x63
|
|
2008
|
+
x75 = 2.0 * x61
|
|
2009
|
+
x76 = x44 * (x62 + x75)
|
|
2010
|
+
x77 = 3.0 * x52
|
|
2011
|
+
x78 = x0 * (3.0 * x51 + x77) + x39 * x66
|
|
2012
|
+
x79 = x10 + x67
|
|
2013
|
+
x80 = 2.0 * x0
|
|
2014
|
+
x81 = x12 * x80 + x3 * x79
|
|
2015
|
+
x82 = x33 * x81
|
|
2016
|
+
x83 = x40 * x81
|
|
2017
|
+
x84 = 3.0 * x61
|
|
2018
|
+
x85 = x0 * (3.0 * x60 + x84) + x44 * x76
|
|
2019
|
+
x86 = -x38 - A[1]
|
|
2020
|
+
x87 = 5.916079783099616 * x32
|
|
2021
|
+
x88 = x86 * x87
|
|
2022
|
+
x89 = x37 * (x28 + x29 * x4)
|
|
2023
|
+
x90 = x50 * x86
|
|
2024
|
+
x91 = x39 * x90
|
|
2025
|
+
x92 = x52 + x91
|
|
2026
|
+
x93 = x47 * x57
|
|
2027
|
+
x94 = x0 * (x73 + x90)
|
|
2028
|
+
x95 = x39 * x92
|
|
2029
|
+
x96 = x94 + x95
|
|
2030
|
+
x97 = 1.732050807568877
|
|
2031
|
+
x98 = x96 * x97
|
|
2032
|
+
x99 = 0.1111111111111111 * x31
|
|
2033
|
+
x100 = x22 * x99
|
|
2034
|
+
x101 = 0.3333333333333333 * x31
|
|
2035
|
+
x102 = x101 * x92
|
|
2036
|
+
x103 = 0.1111111111111111 * x97
|
|
2037
|
+
x104 = x103 * x22
|
|
2038
|
+
x105 = x77 + 2.0 * x91
|
|
2039
|
+
x106 = x0 * (x105 + x51)
|
|
2040
|
+
x107 = x39 * x96
|
|
2041
|
+
x108 = x106 + x107
|
|
2042
|
+
x109 = x101 * x68
|
|
2043
|
+
x110 = x57 * x68
|
|
2044
|
+
x111 = x0 * (x66 + 3.0 * x94 + 3.0 * x95) + x108 * x39
|
|
2045
|
+
x112 = x79 * x87
|
|
2046
|
+
x113 = x57 * x79
|
|
2047
|
+
x114 = 0.1111111111111111 * x79
|
|
2048
|
+
x115 = -x43 - A[2]
|
|
2049
|
+
x116 = x115 * x87
|
|
2050
|
+
x117 = x115 * x37
|
|
2051
|
+
x118 = x39 * x57
|
|
2052
|
+
x119 = x115 * x47
|
|
2053
|
+
x120 = x119 * x44
|
|
2054
|
+
x121 = x120 + x61
|
|
2055
|
+
x122 = x50 * x57
|
|
2056
|
+
x123 = x101 * x73
|
|
2057
|
+
x124 = x0 * (x119 + x71)
|
|
2058
|
+
x125 = x121 * x44
|
|
2059
|
+
x126 = x124 + x125
|
|
2060
|
+
x127 = x126 * x97
|
|
2061
|
+
x128 = 2.0 * x120 + x84
|
|
2062
|
+
x129 = x0 * (x128 + x60)
|
|
2063
|
+
x130 = x126 * x44
|
|
2064
|
+
x131 = x129 + x130
|
|
2065
|
+
x132 = x0 * (3.0 * x124 + 3.0 * x125 + x76) + x131 * x44
|
|
2066
|
+
x133 = x50 * x86**2
|
|
2067
|
+
x134 = x133 + x52
|
|
2068
|
+
x135 = x10 + x9
|
|
2069
|
+
x136 = x135 * x4 + x16 * x80
|
|
2070
|
+
x137 = x15 + x27
|
|
2071
|
+
x138 = x0 * (x136 + 3.0 * x17 + 3.0 * x19) + x137 * x4
|
|
2072
|
+
x139 = x138 * x87
|
|
2073
|
+
x140 = x86 * x92
|
|
2074
|
+
x141 = x140 + x94
|
|
2075
|
+
x142 = x86 * x96
|
|
2076
|
+
x143 = x106 + x142
|
|
2077
|
+
x144 = x20 * x97
|
|
2078
|
+
x145 = x144 * x99
|
|
2079
|
+
x146 = x101 * x20
|
|
2080
|
+
x147 = 0.1111111111111111 * x134
|
|
2081
|
+
x148 = 2.0 * x0 * (x140 + 2.0 * x94 + x95)
|
|
2082
|
+
x149 = x143 * x39
|
|
2083
|
+
x150 = x148 + x149
|
|
2084
|
+
x151 = x18 * x57
|
|
2085
|
+
x152 = x101 * x18
|
|
2086
|
+
x153 = x3 * x87
|
|
2087
|
+
x154 = x0 * (5.0 * x106 + 2.0 * x107 + 3.0 * x142)
|
|
2088
|
+
x155 = x36 * x6
|
|
2089
|
+
x156 = x155 * (x150 * x39 + x154)
|
|
2090
|
+
x157 = x155 * x3
|
|
2091
|
+
x158 = x103 * x12
|
|
2092
|
+
x159 = x12 * x57
|
|
2093
|
+
x160 = x12 * x87
|
|
2094
|
+
x161 = 10.2469507659596 * x32
|
|
2095
|
+
x162 = x161 * x86
|
|
2096
|
+
x163 = x40 * x48
|
|
2097
|
+
x164 = x137 * x163
|
|
2098
|
+
x165 = x163 * x18
|
|
2099
|
+
x166 = x12 * x163
|
|
2100
|
+
x167 = x101 * x126
|
|
2101
|
+
x168 = 3.141592653589793 * x1 * x34 * x6
|
|
2102
|
+
x169 = x168 * x3
|
|
2103
|
+
x170 = x115**2 * x47
|
|
2104
|
+
x171 = x170 + x61
|
|
2105
|
+
x172 = x171 * x57
|
|
2106
|
+
x173 = x115 * x121
|
|
2107
|
+
x174 = x124 + x173
|
|
2108
|
+
x175 = 0.1111111111111111 * x171
|
|
2109
|
+
x176 = x115 * x126
|
|
2110
|
+
x177 = x129 + x176
|
|
2111
|
+
x178 = 2.0 * x0 * (2.0 * x124 + x125 + x173)
|
|
2112
|
+
x179 = x177 * x44
|
|
2113
|
+
x180 = x178 + x179
|
|
2114
|
+
x181 = x0 * (5.0 * x129 + 2.0 * x130 + 3.0 * x176)
|
|
2115
|
+
x182 = x168 * (x180 * x44 + x181)
|
|
2116
|
+
x183 = x0 * (x11 + 3.0 * x9) + x136 * x4
|
|
2117
|
+
x184 = x86 * (x134 + x65)
|
|
2118
|
+
x185 = x184 * x33
|
|
2119
|
+
x186 = x0 * (x105 + x133) + x141 * x86
|
|
2120
|
+
x187 = x186 * x40
|
|
2121
|
+
x188 = x184 * x40
|
|
2122
|
+
x189 = x143 * x86
|
|
2123
|
+
x190 = x148 + x189
|
|
2124
|
+
x191 = x135 * x31
|
|
2125
|
+
x192 = x191 * x49
|
|
2126
|
+
x193 = x150 * x86 + x154
|
|
2127
|
+
x194 = x155 * x193
|
|
2128
|
+
x195 = x4 * x40
|
|
2129
|
+
x196 = x155 * x4
|
|
2130
|
+
x197 = x183 * x87
|
|
2131
|
+
x198 = x136 * x57
|
|
2132
|
+
x199 = x103 * x191
|
|
2133
|
+
x200 = x101 * x135
|
|
2134
|
+
x201 = x101 * x16
|
|
2135
|
+
x202 = x16 * x57
|
|
2136
|
+
x203 = x57 * x8
|
|
2137
|
+
x204 = x8 * x99
|
|
2138
|
+
x205 = x8 * x87
|
|
2139
|
+
x206 = x168 * x4
|
|
2140
|
+
x207 = x115 * (x171 + x75)
|
|
2141
|
+
x208 = x207 * x33
|
|
2142
|
+
x209 = x207 * x40
|
|
2143
|
+
x210 = x0 * (x128 + x170) + x115 * x174
|
|
2144
|
+
x211 = x210 * x40
|
|
2145
|
+
x212 = x115 * x177
|
|
2146
|
+
x213 = x178 + x212
|
|
2147
|
+
x214 = x115 * x180 + x181
|
|
2148
|
+
x215 = x168 * x214
|
|
2149
|
+
|
|
2150
|
+
# 150 item(s)
|
|
2151
|
+
result[0, 0] = numpy.sum(x33 * x37 * (3.0 * x0 * (x23 + x24 + 2.0 * x26) + x30 * x4))
|
|
2152
|
+
result[0, 1] = numpy.sum(x41 * x42)
|
|
2153
|
+
result[0, 2] = numpy.sum(x42 * x45)
|
|
2154
|
+
result[0, 3] = numpy.sum(x46 * x47 * x55)
|
|
2155
|
+
result[0, 4] = numpy.sum(x39 * x46 * x59)
|
|
2156
|
+
result[0, 5] = numpy.sum(x46 * x50 * x64)
|
|
2157
|
+
result[0, 6] = numpy.sum(x47 * x66 * x70)
|
|
2158
|
+
result[0, 7] = numpy.sum(x53 * x69 * x72)
|
|
2159
|
+
result[0, 8] = numpy.sum(x69 * x73 * x74)
|
|
2160
|
+
result[0, 9] = numpy.sum(x50 * x70 * x76)
|
|
2161
|
+
result[0, 10] = numpy.sum(x47 * x78 * x82)
|
|
2162
|
+
result[0, 11] = numpy.sum(x66 * x71 * x83)
|
|
2163
|
+
result[0, 12] = numpy.sum(x53 * x64 * x81)
|
|
2164
|
+
result[0, 13] = numpy.sum(x73 * x76 * x83)
|
|
2165
|
+
result[0, 14] = numpy.sum(x50 * x82 * x85)
|
|
2166
|
+
result[1, 0] = numpy.sum(x88 * x89)
|
|
2167
|
+
result[1, 1] = numpy.sum(x29 * x92 * x93)
|
|
2168
|
+
result[1, 2] = numpy.sum(x29 * x59 * x86)
|
|
2169
|
+
result[1, 3] = numpy.sum(x100 * x47 * x98)
|
|
2170
|
+
result[1, 4] = numpy.sum(x102 * x22 * x71)
|
|
2171
|
+
result[1, 5] = numpy.sum(x104 * x63 * x90)
|
|
2172
|
+
result[1, 6] = numpy.sum(x108 * x68 * x93)
|
|
2173
|
+
result[1, 7] = numpy.sum(x109 * x71 * x96)
|
|
2174
|
+
result[1, 8] = numpy.sum(x109 * x62 * x92)
|
|
2175
|
+
result[1, 9] = numpy.sum(x110 * x76 * x90)
|
|
2176
|
+
result[1, 10] = numpy.sum(x111 * x112 * x47)
|
|
2177
|
+
result[1, 11] = numpy.sum(x108 * x113 * x71)
|
|
2178
|
+
result[1, 12] = numpy.sum(x114 * x63 * x98)
|
|
2179
|
+
result[1, 13] = numpy.sum(x113 * x76 * x92)
|
|
2180
|
+
result[1, 14] = numpy.sum(x112 * x85 * x90)
|
|
2181
|
+
result[2, 0] = numpy.sum(x116 * x89)
|
|
2182
|
+
result[2, 1] = numpy.sum(x117 * x118 * x29)
|
|
2183
|
+
result[2, 2] = numpy.sum(x121 * x122 * x29)
|
|
2184
|
+
result[2, 3] = numpy.sum(x104 * x119 * x54)
|
|
2185
|
+
result[2, 4] = numpy.sum(x121 * x123 * x22)
|
|
2186
|
+
result[2, 5] = numpy.sum(x100 * x127 * x50)
|
|
2187
|
+
result[2, 6] = numpy.sum(x110 * x119 * x66)
|
|
2188
|
+
result[2, 7] = numpy.sum(x109 * x121 * x53)
|
|
2189
|
+
result[2, 8] = numpy.sum(x109 * x126 * x73)
|
|
2190
|
+
result[2, 9] = numpy.sum(x122 * x131 * x68)
|
|
2191
|
+
result[2, 10] = numpy.sum(x112 * x119 * x78)
|
|
2192
|
+
result[2, 11] = numpy.sum(x113 * x121 * x66)
|
|
2193
|
+
result[2, 12] = numpy.sum(x114 * x127 * x54)
|
|
2194
|
+
result[2, 13] = numpy.sum(x113 * x131 * x73)
|
|
2195
|
+
result[2, 14] = numpy.sum(x112 * x132 * x50)
|
|
2196
|
+
result[3, 0] = numpy.sum(x134 * x139 * x47)
|
|
2197
|
+
result[3, 1] = numpy.sum(x137 * x141 * x93)
|
|
2198
|
+
result[3, 2] = numpy.sum(x134 * x137 * x72)
|
|
2199
|
+
result[3, 3] = numpy.sum(x143 * x145 * x47)
|
|
2200
|
+
result[3, 4] = numpy.sum(x141 * x146 * x71)
|
|
2201
|
+
result[3, 5] = numpy.sum(x144 * x147 * x63)
|
|
2202
|
+
result[3, 6] = numpy.sum(x150 * x151 * x47)
|
|
2203
|
+
result[3, 7] = numpy.sum(x143 * x152 * x71)
|
|
2204
|
+
result[3, 8] = numpy.sum(x141 * x152 * x62)
|
|
2205
|
+
result[3, 9] = numpy.sum(x134 * x151 * x76)
|
|
2206
|
+
result[3, 10] = numpy.sum(x153 * x156)
|
|
2207
|
+
result[3, 11] = numpy.sum(x150 * x157 * x58)
|
|
2208
|
+
result[3, 12] = numpy.sum(x143 * x158 * x63)
|
|
2209
|
+
result[3, 13] = numpy.sum(x141 * x159 * x76)
|
|
2210
|
+
result[3, 14] = numpy.sum(x134 * x160 * x85)
|
|
2211
|
+
result[4, 0] = numpy.sum(x117 * x138 * x162)
|
|
2212
|
+
result[4, 1] = numpy.sum(x119 * x164 * x92)
|
|
2213
|
+
result[4, 2] = numpy.sum(x121 * x164 * x90)
|
|
2214
|
+
result[4, 3] = numpy.sum(x119 * x146 * x96)
|
|
2215
|
+
result[4, 4] = numpy.sum(x102 * x121 * x144)
|
|
2216
|
+
result[4, 5] = numpy.sum(x126 * x146 * x90)
|
|
2217
|
+
result[4, 6] = numpy.sum(x108 * x119 * x165)
|
|
2218
|
+
result[4, 7] = numpy.sum(x121 * x152 * x98)
|
|
2219
|
+
result[4, 8] = numpy.sum(x127 * x152 * x92)
|
|
2220
|
+
result[4, 9] = numpy.sum(x131 * x165 * x90)
|
|
2221
|
+
result[4, 10] = numpy.sum(x111 * x115 * x157 * x161)
|
|
2222
|
+
result[4, 11] = numpy.sum(x108 * x121 * x166)
|
|
2223
|
+
result[4, 12] = numpy.sum(x12 * x167 * x96)
|
|
2224
|
+
result[4, 13] = numpy.sum(x131 * x166 * x92)
|
|
2225
|
+
result[4, 14] = numpy.sum(x132 * x162 * x169)
|
|
2226
|
+
result[5, 0] = numpy.sum(x139 * x171 * x50)
|
|
2227
|
+
result[5, 1] = numpy.sum(x137 * x172 * x73)
|
|
2228
|
+
result[5, 2] = numpy.sum(x122 * x137 * x174)
|
|
2229
|
+
result[5, 3] = numpy.sum(x144 * x175 * x54)
|
|
2230
|
+
result[5, 4] = numpy.sum(x123 * x174 * x20)
|
|
2231
|
+
result[5, 5] = numpy.sum(x145 * x177 * x50)
|
|
2232
|
+
result[5, 6] = numpy.sum(x151 * x171 * x66)
|
|
2233
|
+
result[5, 7] = numpy.sum(x152 * x174 * x53)
|
|
2234
|
+
result[5, 8] = numpy.sum(x152 * x177 * x73)
|
|
2235
|
+
result[5, 9] = numpy.sum(x151 * x180 * x50)
|
|
2236
|
+
result[5, 10] = numpy.sum(x160 * x171 * x78)
|
|
2237
|
+
result[5, 11] = numpy.sum(x159 * x174 * x66)
|
|
2238
|
+
result[5, 12] = numpy.sum(x158 * x177 * x54)
|
|
2239
|
+
result[5, 13] = numpy.sum(x118 * x169 * x180)
|
|
2240
|
+
result[5, 14] = numpy.sum(x153 * x182)
|
|
2241
|
+
result[6, 0] = numpy.sum(x183 * x185 * x47)
|
|
2242
|
+
result[6, 1] = numpy.sum(x136 * x187 * x47)
|
|
2243
|
+
result[6, 2] = numpy.sum(x136 * x188 * x71)
|
|
2244
|
+
result[6, 3] = numpy.sum(x190 * x192 * x47)
|
|
2245
|
+
result[6, 4] = numpy.sum(x135 * x186 * x72)
|
|
2246
|
+
result[6, 5] = numpy.sum(x135 * x184 * x64)
|
|
2247
|
+
result[6, 6] = numpy.sum(x194 * x195)
|
|
2248
|
+
result[6, 7] = numpy.sum(x190 * x196 * x58)
|
|
2249
|
+
result[6, 8] = numpy.sum(x16 * x186 * x74)
|
|
2250
|
+
result[6, 9] = numpy.sum(x16 * x188 * x76)
|
|
2251
|
+
result[6, 10] = numpy.sum(
|
|
2252
|
+
x155 * x33 * (3.0 * x0 * (2.0 * x148 + x149 + x189) + x193 * x39)
|
|
2253
|
+
)
|
|
2254
|
+
result[6, 11] = numpy.sum(x194 * x45)
|
|
2255
|
+
result[6, 12] = numpy.sum(x190 * x64 * x8)
|
|
2256
|
+
result[6, 13] = numpy.sum(x187 * x76 * x8)
|
|
2257
|
+
result[6, 14] = numpy.sum(x185 * x8 * x85)
|
|
2258
|
+
result[7, 0] = numpy.sum(x119 * x134 * x197)
|
|
2259
|
+
result[7, 1] = numpy.sum(x119 * x141 * x198)
|
|
2260
|
+
result[7, 2] = numpy.sum(x121 * x134 * x198)
|
|
2261
|
+
result[7, 3] = numpy.sum(x119 * x143 * x199)
|
|
2262
|
+
result[7, 4] = numpy.sum(x121 * x141 * x200)
|
|
2263
|
+
result[7, 5] = numpy.sum(x127 * x147 * x191)
|
|
2264
|
+
result[7, 6] = numpy.sum(x115 * x150 * x196 * x57)
|
|
2265
|
+
result[7, 7] = numpy.sum(x121 * x143 * x201)
|
|
2266
|
+
result[7, 8] = numpy.sum(x141 * x16 * x167)
|
|
2267
|
+
result[7, 9] = numpy.sum(x131 * x134 * x202)
|
|
2268
|
+
result[7, 10] = numpy.sum(x116 * x156)
|
|
2269
|
+
result[7, 11] = numpy.sum(x121 * x150 * x203)
|
|
2270
|
+
result[7, 12] = numpy.sum(x127 * x143 * x204)
|
|
2271
|
+
result[7, 13] = numpy.sum(x131 * x141 * x203)
|
|
2272
|
+
result[7, 14] = numpy.sum(x132 * x134 * x205)
|
|
2273
|
+
result[8, 0] = numpy.sum(x171 * x197 * x90)
|
|
2274
|
+
result[8, 1] = numpy.sum(x171 * x198 * x92)
|
|
2275
|
+
result[8, 2] = numpy.sum(x174 * x198 * x90)
|
|
2276
|
+
result[8, 3] = numpy.sum(x175 * x191 * x98)
|
|
2277
|
+
result[8, 4] = numpy.sum(x174 * x200 * x92)
|
|
2278
|
+
result[8, 5] = numpy.sum(x177 * x199 * x90)
|
|
2279
|
+
result[8, 6] = numpy.sum(x108 * x16 * x172)
|
|
2280
|
+
result[8, 7] = numpy.sum(x174 * x201 * x96)
|
|
2281
|
+
result[8, 8] = numpy.sum(x102 * x16 * x177)
|
|
2282
|
+
result[8, 9] = numpy.sum(x180 * x206 * x57 * x86)
|
|
2283
|
+
result[8, 10] = numpy.sum(x111 * x171 * x205)
|
|
2284
|
+
result[8, 11] = numpy.sum(x108 * x174 * x203)
|
|
2285
|
+
result[8, 12] = numpy.sum(x177 * x204 * x98)
|
|
2286
|
+
result[8, 13] = numpy.sum(x180 * x203 * x92)
|
|
2287
|
+
result[8, 14] = numpy.sum(x182 * x88)
|
|
2288
|
+
result[9, 0] = numpy.sum(x183 * x208 * x50)
|
|
2289
|
+
result[9, 1] = numpy.sum(x136 * x209 * x73)
|
|
2290
|
+
result[9, 2] = numpy.sum(x136 * x211 * x50)
|
|
2291
|
+
result[9, 3] = numpy.sum(x135 * x207 * x55)
|
|
2292
|
+
result[9, 4] = numpy.sum(x135 * x210 * x57 * x73)
|
|
2293
|
+
result[9, 5] = numpy.sum(x192 * x213 * x50)
|
|
2294
|
+
result[9, 6] = numpy.sum(x16 * x209 * x66)
|
|
2295
|
+
result[9, 7] = numpy.sum(x202 * x210 * x53)
|
|
2296
|
+
result[9, 8] = numpy.sum(x118 * x206 * x213)
|
|
2297
|
+
result[9, 9] = numpy.sum(x195 * x215)
|
|
2298
|
+
result[9, 10] = numpy.sum(x208 * x78 * x8)
|
|
2299
|
+
result[9, 11] = numpy.sum(x211 * x66 * x8)
|
|
2300
|
+
result[9, 12] = numpy.sum(x213 * x55 * x8)
|
|
2301
|
+
result[9, 13] = numpy.sum(x215 * x41)
|
|
2302
|
+
result[9, 14] = numpy.sum(
|
|
2303
|
+
x168 * x33 * (3.0 * x0 * (2.0 * x178 + x179 + x212) + x214 * x44)
|
|
2304
|
+
)
|
|
2305
|
+
return result
|
|
2306
|
+
|
|
2307
|
+
|
|
2308
|
+
def ovlp3d_40(ax, da, A, bx, db, B):
|
|
2309
|
+
"""Cartesian 3D (gs) overlap integral.
|
|
2310
|
+
|
|
2311
|
+
Generated code; DO NOT modify by hand!"""
|
|
2312
|
+
|
|
2313
|
+
result = numpy.zeros((15, 1), dtype=float)
|
|
2314
|
+
|
|
2315
|
+
x0 = 0.5 / (ax + bx)
|
|
2316
|
+
x1 = (ax + bx) ** (-1.0)
|
|
2317
|
+
x2 = x1 * (ax * A[0] + bx * B[0]) - A[0]
|
|
2318
|
+
x3 = ax * bx * x1
|
|
2319
|
+
x4 = numpy.exp(-x3 * (A[0] - B[0]) ** 2)
|
|
2320
|
+
x5 = 1.772453850905516 * numpy.sqrt(x1)
|
|
2321
|
+
x6 = x4 * x5
|
|
2322
|
+
x7 = x2**2 * x6
|
|
2323
|
+
x8 = x0 * x6
|
|
2324
|
+
x9 = x7 + x8
|
|
2325
|
+
x10 = x2 * (2.0 * x8 + x9)
|
|
2326
|
+
x11 = numpy.exp(-x3 * (A[1] - B[1]) ** 2)
|
|
2327
|
+
x12 = da * db
|
|
2328
|
+
x13 = numpy.exp(-x3 * (A[2] - B[2]) ** 2)
|
|
2329
|
+
x14 = 3.141592653589793 * x1 * x13
|
|
2330
|
+
x15 = x12 * x14
|
|
2331
|
+
x16 = x11 * x15
|
|
2332
|
+
x17 = 0.09759000729485332
|
|
2333
|
+
x18 = x1 * (ax * A[1] + bx * B[1]) - A[1]
|
|
2334
|
+
x19 = 0.2581988897471611
|
|
2335
|
+
x20 = x18 * x19
|
|
2336
|
+
x21 = x10 * x16
|
|
2337
|
+
x22 = x1 * (ax * A[2] + bx * B[2]) - A[2]
|
|
2338
|
+
x23 = x19 * x22
|
|
2339
|
+
x24 = x11 * x5
|
|
2340
|
+
x25 = x18**2 * x24
|
|
2341
|
+
x26 = x0 * x24
|
|
2342
|
+
x27 = x25 + x26
|
|
2343
|
+
x28 = x13 * x5
|
|
2344
|
+
x29 = 0.3333333333333333 * x12
|
|
2345
|
+
x30 = x29 * x9
|
|
2346
|
+
x31 = 1.732050807568877
|
|
2347
|
+
x32 = x18 * x31
|
|
2348
|
+
x33 = x14 * x22
|
|
2349
|
+
x34 = x22**2 * x28
|
|
2350
|
+
x35 = x0 * x28
|
|
2351
|
+
x36 = x34 + x35
|
|
2352
|
+
x37 = x2 * x4
|
|
2353
|
+
x38 = x19 * x37
|
|
2354
|
+
x39 = x18 * (2.0 * x26 + x27)
|
|
2355
|
+
x40 = x15 * x39
|
|
2356
|
+
x41 = x27 * x29
|
|
2357
|
+
x42 = 3.141592653589793 * x1 * x11
|
|
2358
|
+
x43 = x22 * (2.0 * x35 + x36)
|
|
2359
|
+
x44 = x12 * x42
|
|
2360
|
+
x45 = x43 * x44
|
|
2361
|
+
x46 = x17 * x4
|
|
2362
|
+
|
|
2363
|
+
# 15 item(s)
|
|
2364
|
+
result[0, 0] = numpy.sum(x16 * x17 * (3.0 * x0 * (x7 + x8) + x10 * x2))
|
|
2365
|
+
result[1, 0] = numpy.sum(x20 * x21)
|
|
2366
|
+
result[2, 0] = numpy.sum(x21 * x23)
|
|
2367
|
+
result[3, 0] = numpy.sum(x27 * x28 * x30)
|
|
2368
|
+
result[4, 0] = numpy.sum(x11 * x30 * x32 * x33)
|
|
2369
|
+
result[5, 0] = numpy.sum(x24 * x30 * x36)
|
|
2370
|
+
result[6, 0] = numpy.sum(x38 * x40)
|
|
2371
|
+
result[7, 0] = numpy.sum(x31 * x33 * x37 * x41)
|
|
2372
|
+
result[8, 0] = numpy.sum(x29 * x32 * x36 * x37 * x42)
|
|
2373
|
+
result[9, 0] = numpy.sum(x38 * x45)
|
|
2374
|
+
result[10, 0] = numpy.sum(x15 * x46 * (3.0 * x0 * (x25 + x26) + x18 * x39))
|
|
2375
|
+
result[11, 0] = numpy.sum(x23 * x4 * x40)
|
|
2376
|
+
result[12, 0] = numpy.sum(x36 * x41 * x6)
|
|
2377
|
+
result[13, 0] = numpy.sum(x20 * x4 * x45)
|
|
2378
|
+
result[14, 0] = numpy.sum(x44 * x46 * (3.0 * x0 * (x34 + x35) + x22 * x43))
|
|
2379
|
+
return result
|
|
2380
|
+
|
|
2381
|
+
|
|
2382
|
+
def ovlp3d_41(ax, da, A, bx, db, B):
|
|
2383
|
+
"""Cartesian 3D (gp) overlap integral.
|
|
2384
|
+
|
|
2385
|
+
Generated code; DO NOT modify by hand!"""
|
|
2386
|
+
|
|
2387
|
+
result = numpy.zeros((15, 3), dtype=float)
|
|
2388
|
+
|
|
2389
|
+
x0 = 0.5 / (ax + bx)
|
|
2390
|
+
x1 = (ax + bx) ** (-1.0)
|
|
2391
|
+
x2 = -x1 * (ax * A[0] + bx * B[0])
|
|
2392
|
+
x3 = -x2 - A[0]
|
|
2393
|
+
x4 = ax * bx * x1
|
|
2394
|
+
x5 = numpy.exp(-x4 * (A[0] - B[0]) ** 2)
|
|
2395
|
+
x6 = 1.772453850905516 * numpy.sqrt(x1)
|
|
2396
|
+
x7 = x5 * x6
|
|
2397
|
+
x8 = x3 * x7
|
|
2398
|
+
x9 = -x2 - B[0]
|
|
2399
|
+
x10 = x7 * x9
|
|
2400
|
+
x11 = x0 * (x10 + x8)
|
|
2401
|
+
x12 = x0 * x7
|
|
2402
|
+
x13 = x8 * x9
|
|
2403
|
+
x14 = x12 + x13
|
|
2404
|
+
x15 = x14 * x3
|
|
2405
|
+
x16 = x3**2 * x7
|
|
2406
|
+
x17 = x12 + x16
|
|
2407
|
+
x18 = x3 * (2.0 * x12 + x17)
|
|
2408
|
+
x19 = 3.0 * x12
|
|
2409
|
+
x20 = x11 + x15
|
|
2410
|
+
x21 = x0 * (2.0 * x13 + x16 + x19) + x20 * x3
|
|
2411
|
+
x22 = numpy.exp(-x4 * (A[1] - B[1]) ** 2)
|
|
2412
|
+
x23 = da * db
|
|
2413
|
+
x24 = numpy.exp(-x4 * (A[2] - B[2]) ** 2)
|
|
2414
|
+
x25 = 3.141592653589793 * x1 * x24
|
|
2415
|
+
x26 = x23 * x25
|
|
2416
|
+
x27 = x22 * x26
|
|
2417
|
+
x28 = 0.09759000729485332
|
|
2418
|
+
x29 = x27 * x28
|
|
2419
|
+
x30 = -x1 * (ax * A[1] + bx * B[1])
|
|
2420
|
+
x31 = -x30 - B[1]
|
|
2421
|
+
x32 = x29 * (x0 * (3.0 * x16 + x19) + x18 * x3)
|
|
2422
|
+
x33 = -x1 * (ax * A[2] + bx * B[2])
|
|
2423
|
+
x34 = -x33 - B[2]
|
|
2424
|
+
x35 = -x30 - A[1]
|
|
2425
|
+
x36 = 0.2581988897471611
|
|
2426
|
+
x37 = x27 * x36
|
|
2427
|
+
x38 = x21 * x37
|
|
2428
|
+
x39 = x0 * x6
|
|
2429
|
+
x40 = x22 * x39
|
|
2430
|
+
x41 = x22 * x6
|
|
2431
|
+
x42 = x35 * x41
|
|
2432
|
+
x43 = x31 * x42
|
|
2433
|
+
x44 = x40 + x43
|
|
2434
|
+
x45 = x24 * x6
|
|
2435
|
+
x46 = x23 * x36
|
|
2436
|
+
x47 = x18 * x46
|
|
2437
|
+
x48 = x18 * x37
|
|
2438
|
+
x49 = -x33 - A[2]
|
|
2439
|
+
x50 = x24 * x39
|
|
2440
|
+
x51 = x45 * x49
|
|
2441
|
+
x52 = x34 * x51
|
|
2442
|
+
x53 = x50 + x52
|
|
2443
|
+
x54 = x35**2 * x41
|
|
2444
|
+
x55 = x40 + x54
|
|
2445
|
+
x56 = 0.3333333333333333 * x23
|
|
2446
|
+
x57 = x45 * x56
|
|
2447
|
+
x58 = x31 * x41
|
|
2448
|
+
x59 = x0 * (x42 + x58)
|
|
2449
|
+
x60 = x35 * x44
|
|
2450
|
+
x61 = x59 + x60
|
|
2451
|
+
x62 = x34 * x45
|
|
2452
|
+
x63 = x17 * x56
|
|
2453
|
+
x64 = 1.732050807568877
|
|
2454
|
+
x65 = x56 * x64
|
|
2455
|
+
x66 = x35 * x65
|
|
2456
|
+
x67 = x25 * x49
|
|
2457
|
+
x68 = x63 * x64
|
|
2458
|
+
x69 = x45 * x49**2
|
|
2459
|
+
x70 = x50 + x69
|
|
2460
|
+
x71 = x41 * x56
|
|
2461
|
+
x72 = x0 * (x51 + x62)
|
|
2462
|
+
x73 = x49 * x53
|
|
2463
|
+
x74 = x72 + x73
|
|
2464
|
+
x75 = x35 * (2.0 * x40 + x55)
|
|
2465
|
+
x76 = x14 * x46
|
|
2466
|
+
x77 = x3 * x5
|
|
2467
|
+
x78 = 3.0 * x40
|
|
2468
|
+
x79 = x0 * (2.0 * x43 + x54 + x78) + x35 * x61
|
|
2469
|
+
x80 = x26 * x36
|
|
2470
|
+
x81 = x79 * x80
|
|
2471
|
+
x82 = x75 * x80
|
|
2472
|
+
x83 = x55 * x56
|
|
2473
|
+
x84 = x64 * x83
|
|
2474
|
+
x85 = x65 * x70
|
|
2475
|
+
x86 = 3.141592653589793 * x1 * x22
|
|
2476
|
+
x87 = x77 * x86
|
|
2477
|
+
x88 = x49 * (2.0 * x50 + x70)
|
|
2478
|
+
x89 = x46 * x88
|
|
2479
|
+
x90 = 3.0 * x50
|
|
2480
|
+
x91 = x0 * (2.0 * x52 + x69 + x90) + x49 * x74
|
|
2481
|
+
x92 = x46 * x91
|
|
2482
|
+
x93 = x28 * x5
|
|
2483
|
+
x94 = x26 * x93
|
|
2484
|
+
x95 = x94 * (x0 * (3.0 * x54 + x78) + x35 * x75)
|
|
2485
|
+
x96 = x49 * x5
|
|
2486
|
+
x97 = x46 * x7
|
|
2487
|
+
x98 = x56 * x7
|
|
2488
|
+
x99 = x35 * x5 * x86
|
|
2489
|
+
x100 = x23 * x86 * x93
|
|
2490
|
+
x101 = x100 * (x0 * (3.0 * x69 + x90) + x49 * x88)
|
|
2491
|
+
|
|
2492
|
+
# 45 item(s)
|
|
2493
|
+
result[0, 0] = numpy.sum(x29 * (x0 * (3.0 * x11 + 3.0 * x15 + x18) + x21 * x3))
|
|
2494
|
+
result[0, 1] = numpy.sum(x31 * x32)
|
|
2495
|
+
result[0, 2] = numpy.sum(x32 * x34)
|
|
2496
|
+
result[1, 0] = numpy.sum(x35 * x38)
|
|
2497
|
+
result[1, 1] = numpy.sum(x44 * x45 * x47)
|
|
2498
|
+
result[1, 2] = numpy.sum(x34 * x35 * x48)
|
|
2499
|
+
result[2, 0] = numpy.sum(x38 * x49)
|
|
2500
|
+
result[2, 1] = numpy.sum(x31 * x48 * x49)
|
|
2501
|
+
result[2, 2] = numpy.sum(x41 * x47 * x53)
|
|
2502
|
+
result[3, 0] = numpy.sum(x20 * x55 * x57)
|
|
2503
|
+
result[3, 1] = numpy.sum(x17 * x57 * x61)
|
|
2504
|
+
result[3, 2] = numpy.sum(x55 * x62 * x63)
|
|
2505
|
+
result[4, 0] = numpy.sum(x20 * x22 * x66 * x67)
|
|
2506
|
+
result[4, 1] = numpy.sum(x44 * x51 * x68)
|
|
2507
|
+
result[4, 2] = numpy.sum(x42 * x53 * x68)
|
|
2508
|
+
result[5, 0] = numpy.sum(x20 * x70 * x71)
|
|
2509
|
+
result[5, 1] = numpy.sum(x58 * x63 * x70)
|
|
2510
|
+
result[5, 2] = numpy.sum(x17 * x71 * x74)
|
|
2511
|
+
result[6, 0] = numpy.sum(x45 * x75 * x76)
|
|
2512
|
+
result[6, 1] = numpy.sum(x77 * x81)
|
|
2513
|
+
result[6, 2] = numpy.sum(x34 * x77 * x82)
|
|
2514
|
+
result[7, 0] = numpy.sum(x14 * x51 * x84)
|
|
2515
|
+
result[7, 1] = numpy.sum(x61 * x65 * x67 * x77)
|
|
2516
|
+
result[7, 2] = numpy.sum(x53 * x8 * x84)
|
|
2517
|
+
result[8, 0] = numpy.sum(x14 * x42 * x85)
|
|
2518
|
+
result[8, 1] = numpy.sum(x44 * x8 * x85)
|
|
2519
|
+
result[8, 2] = numpy.sum(x66 * x74 * x87)
|
|
2520
|
+
result[9, 0] = numpy.sum(x41 * x76 * x88)
|
|
2521
|
+
result[9, 1] = numpy.sum(x31 * x87 * x89)
|
|
2522
|
+
result[9, 2] = numpy.sum(x87 * x92)
|
|
2523
|
+
result[10, 0] = numpy.sum(x9 * x95)
|
|
2524
|
+
result[10, 1] = numpy.sum(x94 * (x0 * (3.0 * x59 + 3.0 * x60 + x75) + x35 * x79))
|
|
2525
|
+
result[10, 2] = numpy.sum(x34 * x95)
|
|
2526
|
+
result[11, 0] = numpy.sum(x82 * x9 * x96)
|
|
2527
|
+
result[11, 1] = numpy.sum(x81 * x96)
|
|
2528
|
+
result[11, 2] = numpy.sum(x53 * x75 * x97)
|
|
2529
|
+
result[12, 0] = numpy.sum(x10 * x70 * x83)
|
|
2530
|
+
result[12, 1] = numpy.sum(x61 * x70 * x98)
|
|
2531
|
+
result[12, 2] = numpy.sum(x55 * x74 * x98)
|
|
2532
|
+
result[13, 0] = numpy.sum(x89 * x9 * x99)
|
|
2533
|
+
result[13, 1] = numpy.sum(x44 * x88 * x97)
|
|
2534
|
+
result[13, 2] = numpy.sum(x92 * x99)
|
|
2535
|
+
result[14, 0] = numpy.sum(x101 * x9)
|
|
2536
|
+
result[14, 1] = numpy.sum(x101 * x31)
|
|
2537
|
+
result[14, 2] = numpy.sum(x100 * (x0 * (3.0 * x72 + 3.0 * x73 + x88) + x49 * x91))
|
|
2538
|
+
return result
|
|
2539
|
+
|
|
2540
|
+
|
|
2541
|
+
def ovlp3d_42(ax, da, A, bx, db, B):
|
|
2542
|
+
"""Cartesian 3D (gd) overlap integral.
|
|
2543
|
+
|
|
2544
|
+
Generated code; DO NOT modify by hand!"""
|
|
2545
|
+
|
|
2546
|
+
result = numpy.zeros((15, 6), dtype=float)
|
|
2547
|
+
|
|
2548
|
+
x0 = 0.5 / (ax + bx)
|
|
2549
|
+
x1 = (ax + bx) ** (-1.0)
|
|
2550
|
+
x2 = -x1 * (ax * A[0] + bx * B[0])
|
|
2551
|
+
x3 = -x2 - A[0]
|
|
2552
|
+
x4 = ax * bx * x1
|
|
2553
|
+
x5 = numpy.exp(-x4 * (A[0] - B[0]) ** 2)
|
|
2554
|
+
x6 = 1.772453850905516 * numpy.sqrt(x1)
|
|
2555
|
+
x7 = x5 * x6
|
|
2556
|
+
x8 = x3**2 * x7
|
|
2557
|
+
x9 = x0 * x7
|
|
2558
|
+
x10 = 3.0 * x9
|
|
2559
|
+
x11 = -x2 - B[0]
|
|
2560
|
+
x12 = x3 * x7
|
|
2561
|
+
x13 = x11 * x12
|
|
2562
|
+
x14 = x10 + 2.0 * x13
|
|
2563
|
+
x15 = x0 * (x14 + x8)
|
|
2564
|
+
x16 = x11 * x7
|
|
2565
|
+
x17 = x0 * (x12 + x16)
|
|
2566
|
+
x18 = x13 + x9
|
|
2567
|
+
x19 = x18 * x3
|
|
2568
|
+
x20 = x17 + x19
|
|
2569
|
+
x21 = x20 * x3
|
|
2570
|
+
x22 = x11**2 * x7
|
|
2571
|
+
x23 = x0 * (x14 + x22)
|
|
2572
|
+
x24 = x11 * x18
|
|
2573
|
+
x25 = x17 + x24
|
|
2574
|
+
x26 = x25 * x3
|
|
2575
|
+
x27 = x23 + x26
|
|
2576
|
+
x28 = 2.0 * x0 * (2.0 * x17 + x19 + x24) + x27 * x3
|
|
2577
|
+
x29 = da * db
|
|
2578
|
+
x30 = 0.0563436169819011
|
|
2579
|
+
x31 = x29 * x30
|
|
2580
|
+
x32 = numpy.exp(-x4 * (A[1] - B[1]) ** 2)
|
|
2581
|
+
x33 = numpy.exp(-x4 * (A[2] - B[2]) ** 2)
|
|
2582
|
+
x34 = 3.141592653589793 * x1 * x33
|
|
2583
|
+
x35 = x32 * x34
|
|
2584
|
+
x36 = -x1 * (ax * A[1] + bx * B[1])
|
|
2585
|
+
x37 = -x36 - B[1]
|
|
2586
|
+
x38 = 0.09759000729485332
|
|
2587
|
+
x39 = x37 * x38
|
|
2588
|
+
x40 = x8 + x9
|
|
2589
|
+
x41 = 2.0 * x0 * x12 + x3 * x40
|
|
2590
|
+
x42 = x15 + x21
|
|
2591
|
+
x43 = x29 * x35
|
|
2592
|
+
x44 = x43 * (x0 * (3.0 * x17 + 3.0 * x19 + x41) + x3 * x42)
|
|
2593
|
+
x45 = -x1 * (ax * A[2] + bx * B[2])
|
|
2594
|
+
x46 = -x45 - B[2]
|
|
2595
|
+
x47 = x38 * x46
|
|
2596
|
+
x48 = x32 * x6
|
|
2597
|
+
x49 = x37**2 * x48
|
|
2598
|
+
x50 = x0 * x48
|
|
2599
|
+
x51 = x49 + x50
|
|
2600
|
+
x52 = x0 * (x10 + 3.0 * x8) + x3 * x41
|
|
2601
|
+
x53 = x33 * x6
|
|
2602
|
+
x54 = x29 * x53
|
|
2603
|
+
x55 = x30 * x54
|
|
2604
|
+
x56 = x46**2 * x53
|
|
2605
|
+
x57 = x0 * x53
|
|
2606
|
+
x58 = x56 + x57
|
|
2607
|
+
x59 = x31 * x58
|
|
2608
|
+
x60 = -x36 - A[1]
|
|
2609
|
+
x61 = 2.23606797749979
|
|
2610
|
+
x62 = 0.06666666666666667 * x29
|
|
2611
|
+
x63 = x61 * x62
|
|
2612
|
+
x64 = x60 * x63
|
|
2613
|
+
x65 = x28 * x35
|
|
2614
|
+
x66 = x48 * x60
|
|
2615
|
+
x67 = x37 * x66
|
|
2616
|
+
x68 = x50 + x67
|
|
2617
|
+
x69 = 0.06666666666666667 * x54
|
|
2618
|
+
x70 = 3.872983346207417
|
|
2619
|
+
x71 = x42 * x70
|
|
2620
|
+
x72 = x35 * x62 * x71
|
|
2621
|
+
x73 = x37 * x48
|
|
2622
|
+
x74 = x0 * (x66 + x73)
|
|
2623
|
+
x75 = x37 * x68
|
|
2624
|
+
x76 = x74 + x75
|
|
2625
|
+
x77 = x41 * x61
|
|
2626
|
+
x78 = x46 * x53
|
|
2627
|
+
x79 = x62 * x78
|
|
2628
|
+
x80 = x41 * x70
|
|
2629
|
+
x81 = x62 * x77
|
|
2630
|
+
x82 = -x45 - A[2]
|
|
2631
|
+
x83 = x63 * x82
|
|
2632
|
+
x84 = x53 * x82
|
|
2633
|
+
x85 = x46 * x84
|
|
2634
|
+
x86 = x57 + x85
|
|
2635
|
+
x87 = x48 * x62
|
|
2636
|
+
x88 = x62 * x73
|
|
2637
|
+
x89 = x0 * (x78 + x84)
|
|
2638
|
+
x90 = x46 * x86
|
|
2639
|
+
x91 = x89 + x90
|
|
2640
|
+
x92 = x48 * x60**2
|
|
2641
|
+
x93 = x50 + x92
|
|
2642
|
+
x94 = 1.732050807568877 * x29
|
|
2643
|
+
x95 = 0.1111111111111111 * x93 * x94
|
|
2644
|
+
x96 = x60 * x68
|
|
2645
|
+
x97 = x74 + x96
|
|
2646
|
+
x98 = 0.3333333333333333 * x20
|
|
2647
|
+
x99 = x29 * x78
|
|
2648
|
+
x100 = 3.0 * x50
|
|
2649
|
+
x101 = x100 + 2.0 * x67
|
|
2650
|
+
x102 = x0 * (x101 + x49)
|
|
2651
|
+
x103 = x60 * x76
|
|
2652
|
+
x104 = x102 + x103
|
|
2653
|
+
x105 = x40 * x94
|
|
2654
|
+
x106 = 0.1111111111111111 * x105
|
|
2655
|
+
x107 = 0.3333333333333333 * x97
|
|
2656
|
+
x108 = 0.3333333333333333 * x82
|
|
2657
|
+
x109 = x68 * x94
|
|
2658
|
+
x110 = 0.3333333333333333 * x86
|
|
2659
|
+
x111 = x110 * x94
|
|
2660
|
+
x112 = 0.3333333333333333 * x40
|
|
2661
|
+
x113 = x29 * x76
|
|
2662
|
+
x114 = x29 * x91
|
|
2663
|
+
x115 = x53 * x82**2
|
|
2664
|
+
x116 = x115 + x57
|
|
2665
|
+
x117 = 0.1111111111111111 * x116 * x94
|
|
2666
|
+
x118 = 0.3333333333333333 * x116
|
|
2667
|
+
x119 = x118 * x29
|
|
2668
|
+
x120 = x82 * x86
|
|
2669
|
+
x121 = x120 + x89
|
|
2670
|
+
x122 = x121 * x29
|
|
2671
|
+
x123 = 3.0 * x57
|
|
2672
|
+
x124 = x123 + 2.0 * x85
|
|
2673
|
+
x125 = x0 * (x124 + x56)
|
|
2674
|
+
x126 = x82 * x91
|
|
2675
|
+
x127 = x125 + x126
|
|
2676
|
+
x128 = x60 * (2.0 * x50 + x93)
|
|
2677
|
+
x129 = x25 * x61
|
|
2678
|
+
x130 = x0 * (x101 + x92)
|
|
2679
|
+
x131 = x60 * x97
|
|
2680
|
+
x132 = x130 + x131
|
|
2681
|
+
x133 = x18 * x70
|
|
2682
|
+
x134 = 2.0 * x0 * (2.0 * x74 + x75 + x96) + x104 * x60
|
|
2683
|
+
x135 = x3 * x5
|
|
2684
|
+
x136 = x135 * x34
|
|
2685
|
+
x137 = x62 * x70
|
|
2686
|
+
x138 = x132 * x137
|
|
2687
|
+
x139 = x12 * x63
|
|
2688
|
+
x140 = 0.3333333333333333 * x93
|
|
2689
|
+
x141 = x18 * x94
|
|
2690
|
+
x142 = 0.3333333333333333 * x121
|
|
2691
|
+
x143 = 3.141592653589793 * x1 * x32
|
|
2692
|
+
x144 = x135 * x143
|
|
2693
|
+
x145 = x82 * (x116 + 2.0 * x57)
|
|
2694
|
+
x146 = x0 * (x115 + x124)
|
|
2695
|
+
x147 = x121 * x82
|
|
2696
|
+
x148 = x146 + x147
|
|
2697
|
+
x149 = x137 * x148
|
|
2698
|
+
x150 = 2.0 * x0 * (x120 + 2.0 * x89 + x90) + x127 * x82
|
|
2699
|
+
x151 = x22 + x9
|
|
2700
|
+
x152 = x0 * (x100 + 3.0 * x92) + x128 * x60
|
|
2701
|
+
x153 = x34 * x5
|
|
2702
|
+
x154 = x11 * x153
|
|
2703
|
+
x155 = x29 * (x0 * (x128 + 3.0 * x74 + 3.0 * x96) + x132 * x60)
|
|
2704
|
+
x156 = x31 * x5
|
|
2705
|
+
x157 = x151 * x63
|
|
2706
|
+
x158 = x137 * x16
|
|
2707
|
+
x159 = x62 * x7
|
|
2708
|
+
x160 = x159 * x70
|
|
2709
|
+
x161 = x159 * x61
|
|
2710
|
+
x162 = x143 * x5
|
|
2711
|
+
x163 = x11 * x162
|
|
2712
|
+
x164 = x0 * (3.0 * x115 + x123) + x145 * x82
|
|
2713
|
+
x165 = x164 * x31
|
|
2714
|
+
x166 = x29 * (x0 * (3.0 * x120 + x145 + 3.0 * x89) + x148 * x82)
|
|
2715
|
+
|
|
2716
|
+
# 90 item(s)
|
|
2717
|
+
result[0, 0] = numpy.sum(
|
|
2718
|
+
x31 * x35 * (x0 * (2.0 * x15 + 2.0 * x21 + 3.0 * x23 + 3.0 * x26) + x28 * x3)
|
|
2719
|
+
)
|
|
2720
|
+
result[0, 1] = numpy.sum(x39 * x44)
|
|
2721
|
+
result[0, 2] = numpy.sum(x44 * x47)
|
|
2722
|
+
result[0, 3] = numpy.sum(x51 * x52 * x55)
|
|
2723
|
+
result[0, 4] = numpy.sum(x39 * x43 * x46 * x52)
|
|
2724
|
+
result[0, 5] = numpy.sum(x48 * x52 * x59)
|
|
2725
|
+
result[1, 0] = numpy.sum(x64 * x65)
|
|
2726
|
+
result[1, 1] = numpy.sum(x68 * x69 * x71)
|
|
2727
|
+
result[1, 2] = numpy.sum(x46 * x60 * x72)
|
|
2728
|
+
result[1, 3] = numpy.sum(x69 * x76 * x77)
|
|
2729
|
+
result[1, 4] = numpy.sum(x68 * x79 * x80)
|
|
2730
|
+
result[1, 5] = numpy.sum(x58 * x66 * x81)
|
|
2731
|
+
result[2, 0] = numpy.sum(x65 * x83)
|
|
2732
|
+
result[2, 1] = numpy.sum(x37 * x72 * x82)
|
|
2733
|
+
result[2, 2] = numpy.sum(x71 * x86 * x87)
|
|
2734
|
+
result[2, 3] = numpy.sum(x51 * x81 * x84)
|
|
2735
|
+
result[2, 4] = numpy.sum(x80 * x86 * x88)
|
|
2736
|
+
result[2, 5] = numpy.sum(x77 * x87 * x91)
|
|
2737
|
+
result[3, 0] = numpy.sum(x27 * x53 * x95)
|
|
2738
|
+
result[3, 1] = numpy.sum(x54 * x97 * x98)
|
|
2739
|
+
result[3, 2] = numpy.sum(x93 * x98 * x99)
|
|
2740
|
+
result[3, 3] = numpy.sum(x104 * x106 * x53)
|
|
2741
|
+
result[3, 4] = numpy.sum(x107 * x40 * x99)
|
|
2742
|
+
result[3, 5] = numpy.sum(x106 * x58 * x93)
|
|
2743
|
+
result[4, 0] = numpy.sum(x108 * x27 * x43 * x60)
|
|
2744
|
+
result[4, 1] = numpy.sum(x109 * x84 * x98)
|
|
2745
|
+
result[4, 2] = numpy.sum(x111 * x20 * x66)
|
|
2746
|
+
result[4, 3] = numpy.sum(x112 * x113 * x84)
|
|
2747
|
+
result[4, 4] = numpy.sum(x105 * x110 * x68)
|
|
2748
|
+
result[4, 5] = numpy.sum(x112 * x114 * x66)
|
|
2749
|
+
result[5, 0] = numpy.sum(x117 * x27 * x48)
|
|
2750
|
+
result[5, 1] = numpy.sum(x119 * x20 * x73)
|
|
2751
|
+
result[5, 2] = numpy.sum(x122 * x48 * x98)
|
|
2752
|
+
result[5, 3] = numpy.sum(x106 * x116 * x51)
|
|
2753
|
+
result[5, 4] = numpy.sum(x112 * x122 * x73)
|
|
2754
|
+
result[5, 5] = numpy.sum(x106 * x127 * x48)
|
|
2755
|
+
result[6, 0] = numpy.sum(x128 * x129 * x69)
|
|
2756
|
+
result[6, 1] = numpy.sum(x132 * x133 * x69)
|
|
2757
|
+
result[6, 2] = numpy.sum(x128 * x133 * x79)
|
|
2758
|
+
result[6, 3] = numpy.sum(x134 * x136 * x63)
|
|
2759
|
+
result[6, 4] = numpy.sum(x136 * x138 * x46)
|
|
2760
|
+
result[6, 5] = numpy.sum(x128 * x139 * x58)
|
|
2761
|
+
result[7, 0] = numpy.sum(x140 * x25 * x29 * x84)
|
|
2762
|
+
result[7, 1] = numpy.sum(x107 * x141 * x84)
|
|
2763
|
+
result[7, 2] = numpy.sum(x110 * x141 * x93)
|
|
2764
|
+
result[7, 3] = numpy.sum(x104 * x108 * x136 * x29)
|
|
2765
|
+
result[7, 4] = numpy.sum(x111 * x12 * x97)
|
|
2766
|
+
result[7, 5] = numpy.sum(x114 * x12 * x140)
|
|
2767
|
+
result[8, 0] = numpy.sum(x119 * x25 * x66)
|
|
2768
|
+
result[8, 1] = numpy.sum(x118 * x141 * x68)
|
|
2769
|
+
result[8, 2] = numpy.sum(x141 * x142 * x66)
|
|
2770
|
+
result[8, 3] = numpy.sum(x113 * x118 * x12)
|
|
2771
|
+
result[8, 4] = numpy.sum(x109 * x12 * x142)
|
|
2772
|
+
result[8, 5] = numpy.sum(0.3333333333333333 * x127 * x144 * x29 * x60)
|
|
2773
|
+
result[9, 0] = numpy.sum(x129 * x145 * x87)
|
|
2774
|
+
result[9, 1] = numpy.sum(x133 * x145 * x88)
|
|
2775
|
+
result[9, 2] = numpy.sum(x133 * x148 * x87)
|
|
2776
|
+
result[9, 3] = numpy.sum(x139 * x145 * x51)
|
|
2777
|
+
result[9, 4] = numpy.sum(x144 * x149 * x37)
|
|
2778
|
+
result[9, 5] = numpy.sum(x144 * x150 * x63)
|
|
2779
|
+
result[10, 0] = numpy.sum(x151 * x152 * x55)
|
|
2780
|
+
result[10, 1] = numpy.sum(x154 * x155 * x38)
|
|
2781
|
+
result[10, 2] = numpy.sum(x152 * x154 * x29 * x47)
|
|
2782
|
+
result[10, 3] = numpy.sum(
|
|
2783
|
+
x156
|
|
2784
|
+
* x34
|
|
2785
|
+
* (x0 * (3.0 * x102 + 3.0 * x103 + 2.0 * x130 + 2.0 * x131) + x134 * x60)
|
|
2786
|
+
)
|
|
2787
|
+
result[10, 4] = numpy.sum(x153 * x155 * x47)
|
|
2788
|
+
result[10, 5] = numpy.sum(x152 * x59 * x7)
|
|
2789
|
+
result[11, 0] = numpy.sum(x128 * x157 * x84)
|
|
2790
|
+
result[11, 1] = numpy.sum(x138 * x154 * x82)
|
|
2791
|
+
result[11, 2] = numpy.sum(x128 * x158 * x86)
|
|
2792
|
+
result[11, 3] = numpy.sum(x134 * x153 * x83)
|
|
2793
|
+
result[11, 4] = numpy.sum(x132 * x160 * x86)
|
|
2794
|
+
result[11, 5] = numpy.sum(x128 * x161 * x91)
|
|
2795
|
+
result[12, 0] = numpy.sum(x116 * x151 * x95)
|
|
2796
|
+
result[12, 1] = numpy.sum(x119 * x16 * x97)
|
|
2797
|
+
result[12, 2] = numpy.sum(x122 * x140 * x16)
|
|
2798
|
+
result[12, 3] = numpy.sum(x104 * x117 * x7)
|
|
2799
|
+
result[12, 4] = numpy.sum(x107 * x122 * x7)
|
|
2800
|
+
result[12, 5] = numpy.sum(x127 * x7 * x95)
|
|
2801
|
+
result[13, 0] = numpy.sum(x145 * x157 * x66)
|
|
2802
|
+
result[13, 1] = numpy.sum(x145 * x158 * x68)
|
|
2803
|
+
result[13, 2] = numpy.sum(x149 * x163 * x60)
|
|
2804
|
+
result[13, 3] = numpy.sum(x145 * x161 * x76)
|
|
2805
|
+
result[13, 4] = numpy.sum(x148 * x160 * x68)
|
|
2806
|
+
result[13, 5] = numpy.sum(x150 * x162 * x64)
|
|
2807
|
+
result[14, 0] = numpy.sum(x151 * x165 * x48)
|
|
2808
|
+
result[14, 1] = numpy.sum(x163 * x164 * x29 * x39)
|
|
2809
|
+
result[14, 2] = numpy.sum(x163 * x166 * x38)
|
|
2810
|
+
result[14, 3] = numpy.sum(x165 * x51 * x7)
|
|
2811
|
+
result[14, 4] = numpy.sum(x162 * x166 * x39)
|
|
2812
|
+
result[14, 5] = numpy.sum(
|
|
2813
|
+
x143
|
|
2814
|
+
* x156
|
|
2815
|
+
* (x0 * (3.0 * x125 + 3.0 * x126 + 2.0 * x146 + 2.0 * x147) + x150 * x82)
|
|
2816
|
+
)
|
|
2817
|
+
return result
|
|
2818
|
+
|
|
2819
|
+
|
|
2820
|
+
def ovlp3d_43(ax, da, A, bx, db, B):
|
|
2821
|
+
"""Cartesian 3D (gf) overlap integral.
|
|
2822
|
+
|
|
2823
|
+
Generated code; DO NOT modify by hand!"""
|
|
2824
|
+
|
|
2825
|
+
result = numpy.zeros((15, 10), dtype=float)
|
|
2826
|
+
|
|
2827
|
+
x0 = 0.5 / (ax + bx)
|
|
2828
|
+
x1 = (ax + bx) ** (-1.0)
|
|
2829
|
+
x2 = -x1 * (ax * A[0] + bx * B[0])
|
|
2830
|
+
x3 = -x2 - A[0]
|
|
2831
|
+
x4 = -x2 - B[0]
|
|
2832
|
+
x5 = ax * bx * x1
|
|
2833
|
+
x6 = numpy.exp(-x5 * (A[0] - B[0]) ** 2)
|
|
2834
|
+
x7 = 1.772453850905516 * numpy.sqrt(x1)
|
|
2835
|
+
x8 = x6 * x7
|
|
2836
|
+
x9 = x4**2 * x8
|
|
2837
|
+
x10 = x0 * x8
|
|
2838
|
+
x11 = 3.0 * x10
|
|
2839
|
+
x12 = x3 * x8
|
|
2840
|
+
x13 = x12 * x4
|
|
2841
|
+
x14 = x11 + 2.0 * x13
|
|
2842
|
+
x15 = x0 * (x14 + x9)
|
|
2843
|
+
x16 = x4 * x8
|
|
2844
|
+
x17 = x0 * (x12 + x16)
|
|
2845
|
+
x18 = x10 + x13
|
|
2846
|
+
x19 = x18 * x4
|
|
2847
|
+
x20 = x17 + x19
|
|
2848
|
+
x21 = x20 * x3
|
|
2849
|
+
x22 = x15 + x21
|
|
2850
|
+
x23 = x22 * x3
|
|
2851
|
+
x24 = x22 * x4
|
|
2852
|
+
x25 = x18 * x3
|
|
2853
|
+
x26 = 2.0 * x0 * (2.0 * x17 + x19 + x25)
|
|
2854
|
+
x27 = x20 * x4
|
|
2855
|
+
x28 = 3.0 * x21
|
|
2856
|
+
x29 = x24 + x26
|
|
2857
|
+
x30 = x0 * (5.0 * x15 + 2.0 * x27 + x28) + x29 * x3
|
|
2858
|
+
x31 = da * db
|
|
2859
|
+
x32 = 0.009523809523809524 * x31
|
|
2860
|
+
x33 = 2.645751311064591 * x32
|
|
2861
|
+
x34 = numpy.exp(-x5 * (A[1] - B[1]) ** 2)
|
|
2862
|
+
x35 = numpy.exp(-x5 * (A[2] - B[2]) ** 2)
|
|
2863
|
+
x36 = 3.141592653589793 * x1 * x35
|
|
2864
|
+
x37 = x34 * x36
|
|
2865
|
+
x38 = -x1 * (ax * A[1] + bx * B[1])
|
|
2866
|
+
x39 = -x38 - B[1]
|
|
2867
|
+
x40 = x37 * x39
|
|
2868
|
+
x41 = x3**2 * x8
|
|
2869
|
+
x42 = x0 * (x14 + x41)
|
|
2870
|
+
x43 = x17 + x25
|
|
2871
|
+
x44 = x3 * x43
|
|
2872
|
+
x45 = x23 + x26
|
|
2873
|
+
x46 = 5.916079783099616
|
|
2874
|
+
x47 = x32 * x46
|
|
2875
|
+
x48 = x47 * (x0 * (3.0 * x15 + x28 + 2.0 * x42 + 2.0 * x44) + x3 * x45)
|
|
2876
|
+
x49 = -x1 * (ax * A[2] + bx * B[2])
|
|
2877
|
+
x50 = -x49 - B[2]
|
|
2878
|
+
x51 = x37 * x50
|
|
2879
|
+
x52 = x34 * x7
|
|
2880
|
+
x53 = x39**2 * x52
|
|
2881
|
+
x54 = x0 * x52
|
|
2882
|
+
x55 = x53 + x54
|
|
2883
|
+
x56 = x31 * x55
|
|
2884
|
+
x57 = x35 * x7
|
|
2885
|
+
x58 = x46 * x57
|
|
2886
|
+
x59 = x10 + x41
|
|
2887
|
+
x60 = 2.0 * x0
|
|
2888
|
+
x61 = x12 * x60 + x3 * x59
|
|
2889
|
+
x62 = x42 + x44
|
|
2890
|
+
x63 = x0 * (3.0 * x17 + 3.0 * x25 + x61) + x3 * x62
|
|
2891
|
+
x64 = 0.009523809523809524 * x63
|
|
2892
|
+
x65 = 10.2469507659596 * x32
|
|
2893
|
+
x66 = x50 * x65
|
|
2894
|
+
x67 = x50**2 * x57
|
|
2895
|
+
x68 = x0 * x57
|
|
2896
|
+
x69 = x67 + x68
|
|
2897
|
+
x70 = x31 * x69
|
|
2898
|
+
x71 = x46 * x70
|
|
2899
|
+
x72 = 2.0 * x54
|
|
2900
|
+
x73 = x39 * (x55 + x72)
|
|
2901
|
+
x74 = x0 * (x11 + 3.0 * x41) + x3 * x61
|
|
2902
|
+
x75 = x33 * x74
|
|
2903
|
+
x76 = 0.009523809523809524 * x74
|
|
2904
|
+
x77 = x50 * x57
|
|
2905
|
+
x78 = x46 * x77
|
|
2906
|
+
x79 = x39 * x52
|
|
2907
|
+
x80 = 2.0 * x68
|
|
2908
|
+
x81 = x50 * (x69 + x80)
|
|
2909
|
+
x82 = -x38 - A[1]
|
|
2910
|
+
x83 = 0.06666666666666667 * x31
|
|
2911
|
+
x84 = x82 * x83
|
|
2912
|
+
x85 = x30 * x37
|
|
2913
|
+
x86 = x52 * x82
|
|
2914
|
+
x87 = x39 * x86
|
|
2915
|
+
x88 = x54 + x87
|
|
2916
|
+
x89 = 0.149071198499986
|
|
2917
|
+
x90 = x31 * x89
|
|
2918
|
+
x91 = x57 * x90
|
|
2919
|
+
x92 = x45 * x90
|
|
2920
|
+
x93 = x0 * (x79 + x86)
|
|
2921
|
+
x94 = x39 * x88
|
|
2922
|
+
x95 = x93 + x94
|
|
2923
|
+
x96 = 3.872983346207417
|
|
2924
|
+
x97 = x83 * x96
|
|
2925
|
+
x98 = x62 * x97
|
|
2926
|
+
x99 = x62 * x89
|
|
2927
|
+
x100 = 0.06666666666666667 * x57
|
|
2928
|
+
x101 = 3.0 * x54
|
|
2929
|
+
x102 = x101 + 2.0 * x87
|
|
2930
|
+
x103 = x0 * (x102 + x53)
|
|
2931
|
+
x104 = x39 * x95
|
|
2932
|
+
x105 = x103 + x104
|
|
2933
|
+
x106 = x105 * x31
|
|
2934
|
+
x107 = x61 * x89
|
|
2935
|
+
x108 = x107 * x31
|
|
2936
|
+
x109 = x61 * x83
|
|
2937
|
+
x110 = -x49 - A[2]
|
|
2938
|
+
x111 = x110 * x83
|
|
2939
|
+
x112 = x110 * x57
|
|
2940
|
+
x113 = x112 * x50
|
|
2941
|
+
x114 = x113 + x68
|
|
2942
|
+
x115 = x52 * x90
|
|
2943
|
+
x116 = x0 * (x112 + x77)
|
|
2944
|
+
x117 = x114 * x50
|
|
2945
|
+
x118 = x116 + x117
|
|
2946
|
+
x119 = 0.06666666666666667 * x52
|
|
2947
|
+
x120 = 3.0 * x68
|
|
2948
|
+
x121 = 2.0 * x113 + x120
|
|
2949
|
+
x122 = x0 * (x121 + x67)
|
|
2950
|
+
x123 = x118 * x50
|
|
2951
|
+
x124 = x122 + x123
|
|
2952
|
+
x125 = x124 * x31
|
|
2953
|
+
x126 = x52 * x82**2
|
|
2954
|
+
x127 = x126 + x54
|
|
2955
|
+
x128 = x127 * x31
|
|
2956
|
+
x129 = 0.02222222222222222 * x96
|
|
2957
|
+
x130 = x128 * x129
|
|
2958
|
+
x131 = x82 * x88
|
|
2959
|
+
x132 = x131 + x93
|
|
2960
|
+
x133 = x31 * x57
|
|
2961
|
+
x134 = 1.732050807568877
|
|
2962
|
+
x135 = 0.1111111111111111 * x134
|
|
2963
|
+
x136 = x135 * x22
|
|
2964
|
+
x137 = x82 * x95
|
|
2965
|
+
x138 = x103 + x137
|
|
2966
|
+
x139 = x134 * x43
|
|
2967
|
+
x140 = 0.1111111111111111 * x139
|
|
2968
|
+
x141 = 0.3333333333333333 * x31
|
|
2969
|
+
x142 = x141 * x43
|
|
2970
|
+
x143 = 0.1111111111111111 * x70
|
|
2971
|
+
x144 = 2.0 * x0 * (x131 + 2.0 * x93 + x94)
|
|
2972
|
+
x145 = x138 * x39
|
|
2973
|
+
x146 = x144 + x145
|
|
2974
|
+
x147 = x129 * x59
|
|
2975
|
+
x148 = x138 * x31
|
|
2976
|
+
x149 = x134 * x59
|
|
2977
|
+
x150 = 0.1111111111111111 * x149
|
|
2978
|
+
x151 = x110 * x90
|
|
2979
|
+
x152 = x141 * x88
|
|
2980
|
+
x153 = x114 * x141
|
|
2981
|
+
x154 = x59 * x89
|
|
2982
|
+
x155 = x141 * x59
|
|
2983
|
+
x156 = x110**2 * x57
|
|
2984
|
+
x157 = x156 + x68
|
|
2985
|
+
x158 = x157 * x31
|
|
2986
|
+
x159 = x129 * x158
|
|
2987
|
+
x160 = x110 * x114
|
|
2988
|
+
x161 = x116 + x160
|
|
2989
|
+
x162 = x31 * x52
|
|
2990
|
+
x163 = 0.1111111111111111 * x56
|
|
2991
|
+
x164 = x110 * x118
|
|
2992
|
+
x165 = x122 + x164
|
|
2993
|
+
x166 = x165 * x31
|
|
2994
|
+
x167 = 2.0 * x0 * (2.0 * x116 + x117 + x160)
|
|
2995
|
+
x168 = x165 * x50
|
|
2996
|
+
x169 = x167 + x168
|
|
2997
|
+
x170 = x15 + x27
|
|
2998
|
+
x171 = x82 * (x127 + x72)
|
|
2999
|
+
x172 = x171 * x31
|
|
3000
|
+
x173 = x0 * (x102 + x126)
|
|
3001
|
+
x174 = x132 * x82
|
|
3002
|
+
x175 = x173 + x174
|
|
3003
|
+
x176 = x20 * x89
|
|
3004
|
+
x177 = x138 * x82
|
|
3005
|
+
x178 = x144 + x177
|
|
3006
|
+
x179 = x18 * x89
|
|
3007
|
+
x180 = x18 * x97
|
|
3008
|
+
x181 = x3 * x83
|
|
3009
|
+
x182 = 3.0 * x137
|
|
3010
|
+
x183 = x0 * (5.0 * x103 + 2.0 * x104 + x182) + x146 * x82
|
|
3011
|
+
x184 = x36 * x6
|
|
3012
|
+
x185 = x183 * x184
|
|
3013
|
+
x186 = x184 * x3
|
|
3014
|
+
x187 = x12 * x89
|
|
3015
|
+
x188 = 0.06666666666666667 * x12
|
|
3016
|
+
x189 = x170 * x89
|
|
3017
|
+
x190 = x112 * x141
|
|
3018
|
+
x191 = x127 * x141
|
|
3019
|
+
x192 = x134 * x18
|
|
3020
|
+
x193 = x12 * x141
|
|
3021
|
+
x194 = x141 * x157
|
|
3022
|
+
x195 = x141 * x86
|
|
3023
|
+
x196 = 3.141592653589793 * x1 * x34 * x6
|
|
3024
|
+
x197 = x196 * x3 * x90
|
|
3025
|
+
x198 = x110 * (x157 + x80)
|
|
3026
|
+
x199 = x198 * x31
|
|
3027
|
+
x200 = x0 * (x121 + x156)
|
|
3028
|
+
x201 = x110 * x161
|
|
3029
|
+
x202 = x200 + x201
|
|
3030
|
+
x203 = x110 * x165
|
|
3031
|
+
x204 = x167 + x203
|
|
3032
|
+
x205 = 3.0 * x164
|
|
3033
|
+
x206 = x0 * (5.0 * x122 + 2.0 * x123 + x205) + x110 * x169
|
|
3034
|
+
x207 = x196 * x206
|
|
3035
|
+
x208 = x10 + x9
|
|
3036
|
+
x209 = x16 * x60 + x208 * x4
|
|
3037
|
+
x210 = x0 * (x101 + 3.0 * x126) + x171 * x82
|
|
3038
|
+
x211 = x210 * x33
|
|
3039
|
+
x212 = x0 * (3.0 * x131 + x171 + 3.0 * x93) + x175 * x82
|
|
3040
|
+
x213 = x208 * x32
|
|
3041
|
+
x214 = x4 * x47
|
|
3042
|
+
x215 = x184 * (x0 * (3.0 * x103 + 2.0 * x173 + 2.0 * x174 + x182) + x178 * x82)
|
|
3043
|
+
x216 = x184 * x4
|
|
3044
|
+
x217 = 0.009523809523809524 * x16
|
|
3045
|
+
x218 = 0.009523809523809524 * x8
|
|
3046
|
+
x219 = 0.06666666666666667 * x209
|
|
3047
|
+
x220 = x208 * x89
|
|
3048
|
+
x221 = x220 * x31
|
|
3049
|
+
x222 = x16 * x97
|
|
3050
|
+
x223 = x16 * x89
|
|
3051
|
+
x224 = x8 * x90
|
|
3052
|
+
x225 = 0.06666666666666667 * x8
|
|
3053
|
+
x226 = x135 * x208
|
|
3054
|
+
x227 = x135 * x16
|
|
3055
|
+
x228 = x135 * x8
|
|
3056
|
+
x229 = x196 * x4
|
|
3057
|
+
x230 = x0 * (x120 + 3.0 * x156) + x110 * x198
|
|
3058
|
+
x231 = x230 * x33
|
|
3059
|
+
x232 = x230 * x46
|
|
3060
|
+
x233 = x0 * (3.0 * x116 + 3.0 * x160 + x198) + x110 * x202
|
|
3061
|
+
x234 = x233 * x46
|
|
3062
|
+
x235 = x196 * (x0 * (3.0 * x122 + 2.0 * x200 + 2.0 * x201 + x205) + x110 * x204)
|
|
3063
|
+
|
|
3064
|
+
# 150 item(s)
|
|
3065
|
+
result[0, 0] = numpy.sum(x33 * x37 * (3.0 * x0 * (x23 + x24 + 2.0 * x26) + x3 * x30))
|
|
3066
|
+
result[0, 1] = numpy.sum(x40 * x48)
|
|
3067
|
+
result[0, 2] = numpy.sum(x48 * x51)
|
|
3068
|
+
result[0, 3] = numpy.sum(x56 * x58 * x64)
|
|
3069
|
+
result[0, 4] = numpy.sum(x40 * x63 * x66)
|
|
3070
|
+
result[0, 5] = numpy.sum(x52 * x64 * x71)
|
|
3071
|
+
result[0, 6] = numpy.sum(x57 * x73 * x75)
|
|
3072
|
+
result[0, 7] = numpy.sum(x56 * x76 * x78)
|
|
3073
|
+
result[0, 8] = numpy.sum(x71 * x76 * x79)
|
|
3074
|
+
result[0, 9] = numpy.sum(x52 * x75 * x81)
|
|
3075
|
+
result[1, 0] = numpy.sum(x84 * x85)
|
|
3076
|
+
result[1, 1] = numpy.sum(x45 * x88 * x91)
|
|
3077
|
+
result[1, 2] = numpy.sum(x51 * x82 * x92)
|
|
3078
|
+
result[1, 3] = numpy.sum(x62 * x91 * x95)
|
|
3079
|
+
result[1, 4] = numpy.sum(x77 * x88 * x98)
|
|
3080
|
+
result[1, 5] = numpy.sum(x70 * x86 * x99)
|
|
3081
|
+
result[1, 6] = numpy.sum(x100 * x106 * x61)
|
|
3082
|
+
result[1, 7] = numpy.sum(x108 * x77 * x95)
|
|
3083
|
+
result[1, 8] = numpy.sum(x107 * x70 * x88)
|
|
3084
|
+
result[1, 9] = numpy.sum(x109 * x81 * x86)
|
|
3085
|
+
result[2, 0] = numpy.sum(x111 * x85)
|
|
3086
|
+
result[2, 1] = numpy.sum(x110 * x40 * x92)
|
|
3087
|
+
result[2, 2] = numpy.sum(x114 * x115 * x45)
|
|
3088
|
+
result[2, 3] = numpy.sum(x112 * x56 * x99)
|
|
3089
|
+
result[2, 4] = numpy.sum(x114 * x79 * x98)
|
|
3090
|
+
result[2, 5] = numpy.sum(x115 * x118 * x62)
|
|
3091
|
+
result[2, 6] = numpy.sum(x109 * x112 * x73)
|
|
3092
|
+
result[2, 7] = numpy.sum(x107 * x114 * x56)
|
|
3093
|
+
result[2, 8] = numpy.sum(x108 * x118 * x79)
|
|
3094
|
+
result[2, 9] = numpy.sum(x119 * x125 * x61)
|
|
3095
|
+
result[3, 0] = numpy.sum(x130 * x29 * x57)
|
|
3096
|
+
result[3, 1] = numpy.sum(x132 * x133 * x136)
|
|
3097
|
+
result[3, 2] = numpy.sum(x128 * x136 * x77)
|
|
3098
|
+
result[3, 3] = numpy.sum(x133 * x138 * x140)
|
|
3099
|
+
result[3, 4] = numpy.sum(x132 * x142 * x77)
|
|
3100
|
+
result[3, 5] = numpy.sum(x127 * x139 * x143)
|
|
3101
|
+
result[3, 6] = numpy.sum(x133 * x146 * x147)
|
|
3102
|
+
result[3, 7] = numpy.sum(x148 * x150 * x77)
|
|
3103
|
+
result[3, 8] = numpy.sum(x132 * x143 * x149)
|
|
3104
|
+
result[3, 9] = numpy.sum(x128 * x147 * x81)
|
|
3105
|
+
result[4, 0] = numpy.sum(x151 * x29 * x37 * x82)
|
|
3106
|
+
result[4, 1] = numpy.sum(x112 * x152 * x22)
|
|
3107
|
+
result[4, 2] = numpy.sum(x153 * x22 * x86)
|
|
3108
|
+
result[4, 3] = numpy.sum(x112 * x142 * x95)
|
|
3109
|
+
result[4, 4] = numpy.sum(x139 * x153 * x88)
|
|
3110
|
+
result[4, 5] = numpy.sum(x118 * x142 * x86)
|
|
3111
|
+
result[4, 6] = numpy.sum(x106 * x112 * x154)
|
|
3112
|
+
result[4, 7] = numpy.sum(x114 * x155 * x95)
|
|
3113
|
+
result[4, 8] = numpy.sum(x118 * x155 * x88)
|
|
3114
|
+
result[4, 9] = numpy.sum(x125 * x154 * x86)
|
|
3115
|
+
result[5, 0] = numpy.sum(x159 * x29 * x52)
|
|
3116
|
+
result[5, 1] = numpy.sum(x136 * x158 * x79)
|
|
3117
|
+
result[5, 2] = numpy.sum(x136 * x161 * x162)
|
|
3118
|
+
result[5, 3] = numpy.sum(x139 * x157 * x163)
|
|
3119
|
+
result[5, 4] = numpy.sum(x142 * x161 * x79)
|
|
3120
|
+
result[5, 5] = numpy.sum(x140 * x162 * x165)
|
|
3121
|
+
result[5, 6] = numpy.sum(x147 * x158 * x73)
|
|
3122
|
+
result[5, 7] = numpy.sum(x149 * x161 * x163)
|
|
3123
|
+
result[5, 8] = numpy.sum(x150 * x166 * x79)
|
|
3124
|
+
result[5, 9] = numpy.sum(x147 * x162 * x169)
|
|
3125
|
+
result[6, 0] = numpy.sum(x100 * x170 * x172)
|
|
3126
|
+
result[6, 1] = numpy.sum(x175 * x20 * x91)
|
|
3127
|
+
result[6, 2] = numpy.sum(x172 * x176 * x77)
|
|
3128
|
+
result[6, 3] = numpy.sum(x133 * x178 * x179)
|
|
3129
|
+
result[6, 4] = numpy.sum(x175 * x180 * x77)
|
|
3130
|
+
result[6, 5] = numpy.sum(x171 * x179 * x70)
|
|
3131
|
+
result[6, 6] = numpy.sum(x181 * x185)
|
|
3132
|
+
result[6, 7] = numpy.sum(x178 * x186 * x50 * x90)
|
|
3133
|
+
result[6, 8] = numpy.sum(x175 * x187 * x70)
|
|
3134
|
+
result[6, 9] = numpy.sum(x172 * x188 * x81)
|
|
3135
|
+
result[7, 0] = numpy.sum(x112 * x128 * x189)
|
|
3136
|
+
result[7, 1] = numpy.sum(x132 * x190 * x20)
|
|
3137
|
+
result[7, 2] = numpy.sum(x114 * x191 * x20)
|
|
3138
|
+
result[7, 3] = numpy.sum(x138 * x18 * x190)
|
|
3139
|
+
result[7, 4] = numpy.sum(x132 * x153 * x192)
|
|
3140
|
+
result[7, 5] = numpy.sum(x118 * x18 * x191)
|
|
3141
|
+
result[7, 6] = numpy.sum(x146 * x151 * x186)
|
|
3142
|
+
result[7, 7] = numpy.sum(x12 * x138 * x153)
|
|
3143
|
+
result[7, 8] = numpy.sum(x118 * x132 * x193)
|
|
3144
|
+
result[7, 9] = numpy.sum(x124 * x128 * x187)
|
|
3145
|
+
result[8, 0] = numpy.sum(x158 * x189 * x86)
|
|
3146
|
+
result[8, 1] = numpy.sum(x194 * x20 * x88)
|
|
3147
|
+
result[8, 2] = numpy.sum(x161 * x195 * x20)
|
|
3148
|
+
result[8, 3] = numpy.sum(x18 * x194 * x95)
|
|
3149
|
+
result[8, 4] = numpy.sum(x152 * x161 * x192)
|
|
3150
|
+
result[8, 5] = numpy.sum(x165 * x18 * x195)
|
|
3151
|
+
result[8, 6] = numpy.sum(x105 * x158 * x187)
|
|
3152
|
+
result[8, 7] = numpy.sum(x161 * x193 * x95)
|
|
3153
|
+
result[8, 8] = numpy.sum(x12 * x152 * x165)
|
|
3154
|
+
result[8, 9] = numpy.sum(x169 * x197 * x82)
|
|
3155
|
+
result[9, 0] = numpy.sum(x119 * x170 * x199)
|
|
3156
|
+
result[9, 1] = numpy.sum(x176 * x199 * x79)
|
|
3157
|
+
result[9, 2] = numpy.sum(x115 * x20 * x202)
|
|
3158
|
+
result[9, 3] = numpy.sum(x179 * x198 * x56)
|
|
3159
|
+
result[9, 4] = numpy.sum(x180 * x202 * x79)
|
|
3160
|
+
result[9, 5] = numpy.sum(x162 * x179 * x204)
|
|
3161
|
+
result[9, 6] = numpy.sum(x188 * x199 * x73)
|
|
3162
|
+
result[9, 7] = numpy.sum(x187 * x202 * x56)
|
|
3163
|
+
result[9, 8] = numpy.sum(x197 * x204 * x39)
|
|
3164
|
+
result[9, 9] = numpy.sum(x181 * x207)
|
|
3165
|
+
result[10, 0] = numpy.sum(x209 * x211 * x57)
|
|
3166
|
+
result[10, 1] = numpy.sum(x212 * x213 * x58)
|
|
3167
|
+
result[10, 2] = numpy.sum(x210 * x213 * x78)
|
|
3168
|
+
result[10, 3] = numpy.sum(x214 * x215)
|
|
3169
|
+
result[10, 4] = numpy.sum(x212 * x216 * x66)
|
|
3170
|
+
result[10, 5] = numpy.sum(x210 * x217 * x71)
|
|
3171
|
+
result[10, 6] = numpy.sum(
|
|
3172
|
+
x184 * x33 * (3.0 * x0 * (2.0 * x144 + x145 + x177) + x183 * x82)
|
|
3173
|
+
)
|
|
3174
|
+
result[10, 7] = numpy.sum(x215 * x47 * x50)
|
|
3175
|
+
result[10, 8] = numpy.sum(x212 * x218 * x71)
|
|
3176
|
+
result[10, 9] = numpy.sum(x211 * x8 * x81)
|
|
3177
|
+
result[11, 0] = numpy.sum(x112 * x172 * x219)
|
|
3178
|
+
result[11, 1] = numpy.sum(x112 * x175 * x221)
|
|
3179
|
+
result[11, 2] = numpy.sum(x114 * x172 * x220)
|
|
3180
|
+
result[11, 3] = numpy.sum(x151 * x178 * x216)
|
|
3181
|
+
result[11, 4] = numpy.sum(x114 * x175 * x222)
|
|
3182
|
+
result[11, 5] = numpy.sum(x118 * x172 * x223)
|
|
3183
|
+
result[11, 6] = numpy.sum(x111 * x185)
|
|
3184
|
+
result[11, 7] = numpy.sum(x114 * x178 * x224)
|
|
3185
|
+
result[11, 8] = numpy.sum(x118 * x175 * x224)
|
|
3186
|
+
result[11, 9] = numpy.sum(x124 * x172 * x225)
|
|
3187
|
+
result[12, 0] = numpy.sum(x130 * x157 * x209)
|
|
3188
|
+
result[12, 1] = numpy.sum(x132 * x158 * x226)
|
|
3189
|
+
result[12, 2] = numpy.sum(x128 * x161 * x226)
|
|
3190
|
+
result[12, 3] = numpy.sum(x138 * x158 * x227)
|
|
3191
|
+
result[12, 4] = numpy.sum(x132 * x141 * x16 * x161)
|
|
3192
|
+
result[12, 5] = numpy.sum(x128 * x165 * x227)
|
|
3193
|
+
result[12, 6] = numpy.sum(x146 * x159 * x8)
|
|
3194
|
+
result[12, 7] = numpy.sum(x148 * x161 * x228)
|
|
3195
|
+
result[12, 8] = numpy.sum(x132 * x166 * x228)
|
|
3196
|
+
result[12, 9] = numpy.sum(x130 * x169 * x8)
|
|
3197
|
+
result[13, 0] = numpy.sum(x199 * x219 * x86)
|
|
3198
|
+
result[13, 1] = numpy.sum(x199 * x220 * x88)
|
|
3199
|
+
result[13, 2] = numpy.sum(x202 * x221 * x86)
|
|
3200
|
+
result[13, 3] = numpy.sum(x199 * x223 * x95)
|
|
3201
|
+
result[13, 4] = numpy.sum(x202 * x222 * x88)
|
|
3202
|
+
result[13, 5] = numpy.sum(x204 * x229 * x82 * x90)
|
|
3203
|
+
result[13, 6] = numpy.sum(x105 * x199 * x225)
|
|
3204
|
+
result[13, 7] = numpy.sum(x202 * x224 * x95)
|
|
3205
|
+
result[13, 8] = numpy.sum(x204 * x224 * x88)
|
|
3206
|
+
result[13, 9] = numpy.sum(x207 * x84)
|
|
3207
|
+
result[14, 0] = numpy.sum(x209 * x231 * x52)
|
|
3208
|
+
result[14, 1] = numpy.sum(x213 * x232 * x79)
|
|
3209
|
+
result[14, 2] = numpy.sum(x213 * x234 * x52)
|
|
3210
|
+
result[14, 3] = numpy.sum(x217 * x232 * x56)
|
|
3211
|
+
result[14, 4] = numpy.sum(x229 * x233 * x39 * x65)
|
|
3212
|
+
result[14, 5] = numpy.sum(x214 * x235)
|
|
3213
|
+
result[14, 6] = numpy.sum(x231 * x73 * x8)
|
|
3214
|
+
result[14, 7] = numpy.sum(x218 * x234 * x56)
|
|
3215
|
+
result[14, 8] = numpy.sum(x235 * x39 * x47)
|
|
3216
|
+
result[14, 9] = numpy.sum(
|
|
3217
|
+
x196 * x33 * (3.0 * x0 * (2.0 * x167 + x168 + x203) + x110 * x206)
|
|
3218
|
+
)
|
|
3219
|
+
return result
|
|
3220
|
+
|
|
3221
|
+
|
|
3222
|
+
def ovlp3d_44(ax, da, A, bx, db, B):
|
|
3223
|
+
"""Cartesian 3D (gg) overlap integral.
|
|
3224
|
+
|
|
3225
|
+
Generated code; DO NOT modify by hand!"""
|
|
3226
|
+
|
|
3227
|
+
result = numpy.zeros((15, 15), dtype=float)
|
|
3228
|
+
|
|
3229
|
+
x0 = 0.5 / (ax + bx)
|
|
3230
|
+
x1 = (ax + bx) ** (-1.0)
|
|
3231
|
+
x2 = -x1 * (ax * A[0] + bx * B[0])
|
|
3232
|
+
x3 = -x2 - B[0]
|
|
3233
|
+
x4 = -x2 - A[0]
|
|
3234
|
+
x5 = ax * bx * x1
|
|
3235
|
+
x6 = numpy.exp(-x5 * (A[0] - B[0]) ** 2)
|
|
3236
|
+
x7 = 1.772453850905516 * numpy.sqrt(x1)
|
|
3237
|
+
x8 = x6 * x7
|
|
3238
|
+
x9 = x0 * x8
|
|
3239
|
+
x10 = x4 * x8
|
|
3240
|
+
x11 = x10 * x3
|
|
3241
|
+
x12 = x11 + x9
|
|
3242
|
+
x13 = x12 * x4
|
|
3243
|
+
x14 = x12 * x3
|
|
3244
|
+
x15 = x3 * x8
|
|
3245
|
+
x16 = x0 * (x10 + x15)
|
|
3246
|
+
x17 = 2.0 * x0 * (x13 + x14 + 2.0 * x16)
|
|
3247
|
+
x18 = x3**2 * x8
|
|
3248
|
+
x19 = 3.0 * x9
|
|
3249
|
+
x20 = 2.0 * x11 + x19
|
|
3250
|
+
x21 = x0 * (x18 + x20)
|
|
3251
|
+
x22 = x14 + x16
|
|
3252
|
+
x23 = x22 * x4
|
|
3253
|
+
x24 = x21 + x23
|
|
3254
|
+
x25 = x24 * x3
|
|
3255
|
+
x26 = x17 + x25
|
|
3256
|
+
x27 = x26 * x3
|
|
3257
|
+
x28 = x26 * x4
|
|
3258
|
+
x29 = x22 * x3
|
|
3259
|
+
x30 = 3.0 * x23
|
|
3260
|
+
x31 = x0 * (5.0 * x21 + 2.0 * x29 + x30)
|
|
3261
|
+
x32 = x24 * x4
|
|
3262
|
+
x33 = 3.0 * x0 * (2.0 * x17 + x25 + x32)
|
|
3263
|
+
x34 = x28 + x31
|
|
3264
|
+
x35 = x3 * x34 + x33
|
|
3265
|
+
x36 = numpy.exp(-x5 * (A[1] - B[1]) ** 2)
|
|
3266
|
+
x37 = da * db
|
|
3267
|
+
x38 = 0.009523809523809524 * x37
|
|
3268
|
+
x39 = numpy.exp(-x5 * (A[2] - B[2]) ** 2)
|
|
3269
|
+
x40 = 3.141592653589793 * x1 * x39
|
|
3270
|
+
x41 = x38 * x40
|
|
3271
|
+
x42 = x36 * x41
|
|
3272
|
+
x43 = -x1 * (ax * A[1] + bx * B[1])
|
|
3273
|
+
x44 = -x43 - B[1]
|
|
3274
|
+
x45 = 2.645751311064591
|
|
3275
|
+
x46 = x42 * x45
|
|
3276
|
+
x47 = x46 * (x33 + x34 * x4)
|
|
3277
|
+
x48 = -x1 * (ax * A[2] + bx * B[2])
|
|
3278
|
+
x49 = -x48 - B[2]
|
|
3279
|
+
x50 = x4**2 * x8
|
|
3280
|
+
x51 = x0 * (x20 + x50)
|
|
3281
|
+
x52 = x13 + x16
|
|
3282
|
+
x53 = x4 * x52
|
|
3283
|
+
x54 = x17 + x32
|
|
3284
|
+
x55 = x0 * (3.0 * x21 + x30 + 2.0 * x51 + 2.0 * x53) + x4 * x54
|
|
3285
|
+
x56 = x39 * x7
|
|
3286
|
+
x57 = 0.03253000243161777
|
|
3287
|
+
x58 = x36 * x7
|
|
3288
|
+
x59 = x44**2 * x58
|
|
3289
|
+
x60 = x0 * x58
|
|
3290
|
+
x61 = x59 + x60
|
|
3291
|
+
x62 = x37 * x61
|
|
3292
|
+
x63 = x57 * x62
|
|
3293
|
+
x64 = 5.916079783099616
|
|
3294
|
+
x65 = x42 * x64
|
|
3295
|
+
x66 = x49**2 * x56
|
|
3296
|
+
x67 = x0 * x56
|
|
3297
|
+
x68 = x66 + x67
|
|
3298
|
+
x69 = x37 * x68
|
|
3299
|
+
x70 = x57 * x69
|
|
3300
|
+
x71 = 2.0 * x60
|
|
3301
|
+
x72 = x44 * (x61 + x71)
|
|
3302
|
+
x73 = 3.0 * x16
|
|
3303
|
+
x74 = x50 + x9
|
|
3304
|
+
x75 = 2.0 * x9
|
|
3305
|
+
x76 = x4 * (x74 + x75)
|
|
3306
|
+
x77 = x51 + x53
|
|
3307
|
+
x78 = x0 * (3.0 * x13 + x73 + x76) + x4 * x77
|
|
3308
|
+
x79 = x38 * x45
|
|
3309
|
+
x80 = x78 * x79
|
|
3310
|
+
x81 = x49 * x56
|
|
3311
|
+
x82 = 0.009523809523809524 * x64
|
|
3312
|
+
x83 = x78 * x82
|
|
3313
|
+
x84 = x44 * x58
|
|
3314
|
+
x85 = 2.0 * x67
|
|
3315
|
+
x86 = x49 * (x68 + x85)
|
|
3316
|
+
x87 = 3.0 * x60
|
|
3317
|
+
x88 = x0 * (3.0 * x59 + x87) + x44 * x72
|
|
3318
|
+
x89 = x0 * (x19 + 3.0 * x50) + x4 * x76
|
|
3319
|
+
x90 = x38 * x89
|
|
3320
|
+
x91 = x45 * x90
|
|
3321
|
+
x92 = 3.0 * x67
|
|
3322
|
+
x93 = x0 * (3.0 * x66 + x92) + x49 * x86
|
|
3323
|
+
x94 = -x43 - A[1]
|
|
3324
|
+
x95 = x35 * x46
|
|
3325
|
+
x96 = x58 * x94
|
|
3326
|
+
x97 = x44 * x96
|
|
3327
|
+
x98 = x60 + x97
|
|
3328
|
+
x99 = x37 * x98
|
|
3329
|
+
x100 = 0.06666666666666667 * x56
|
|
3330
|
+
x101 = 0.06666666666666667 * x37
|
|
3331
|
+
x102 = x101 * x40
|
|
3332
|
+
x103 = x102 * x49
|
|
3333
|
+
x104 = x34 * x36
|
|
3334
|
+
x105 = x0 * (x84 + x96)
|
|
3335
|
+
x106 = x44 * x98
|
|
3336
|
+
x107 = x105 + x106
|
|
3337
|
+
x108 = 0.08606629658238704
|
|
3338
|
+
x109 = x108 * x37
|
|
3339
|
+
x110 = x109 * x54
|
|
3340
|
+
x111 = 0.149071198499986
|
|
3341
|
+
x112 = x111 * x54
|
|
3342
|
+
x113 = x108 * x54
|
|
3343
|
+
x114 = x87 + 2.0 * x97
|
|
3344
|
+
x115 = x0 * (x114 + x59)
|
|
3345
|
+
x116 = x107 * x44
|
|
3346
|
+
x117 = x115 + x116
|
|
3347
|
+
x118 = x37 * x77
|
|
3348
|
+
x119 = x111 * x77
|
|
3349
|
+
x120 = x119 * x37
|
|
3350
|
+
x121 = 0.06666666666666667 * x118
|
|
3351
|
+
x122 = 3.0 * x105
|
|
3352
|
+
x123 = x0 * (3.0 * x106 + x122 + x72) + x117 * x44
|
|
3353
|
+
x124 = x76 * x79
|
|
3354
|
+
x125 = 0.06666666666666667 * x76
|
|
3355
|
+
x126 = x125 * x37
|
|
3356
|
+
x127 = x108 * x76
|
|
3357
|
+
x128 = -x48 - A[2]
|
|
3358
|
+
x129 = x102 * x128
|
|
3359
|
+
x130 = x128 * x56
|
|
3360
|
+
x131 = x130 * x49
|
|
3361
|
+
x132 = x131 + x67
|
|
3362
|
+
x133 = x132 * x37
|
|
3363
|
+
x134 = 0.06666666666666667 * x58
|
|
3364
|
+
x135 = x0 * (x130 + x81)
|
|
3365
|
+
x136 = x132 * x49
|
|
3366
|
+
x137 = x135 + x136
|
|
3367
|
+
x138 = 2.0 * x131 + x92
|
|
3368
|
+
x139 = x0 * (x138 + x66)
|
|
3369
|
+
x140 = x137 * x49
|
|
3370
|
+
x141 = x139 + x140
|
|
3371
|
+
x142 = 3.0 * x135
|
|
3372
|
+
x143 = x0 * (3.0 * x136 + x142 + x86) + x141 * x49
|
|
3373
|
+
x144 = x27 + x31
|
|
3374
|
+
x145 = x58 * x94**2
|
|
3375
|
+
x146 = x145 + x60
|
|
3376
|
+
x147 = x146 * x37
|
|
3377
|
+
x148 = x147 * x57
|
|
3378
|
+
x149 = x94 * x98
|
|
3379
|
+
x150 = x105 + x149
|
|
3380
|
+
x151 = x109 * x56
|
|
3381
|
+
x152 = x108 * x81
|
|
3382
|
+
x153 = x107 * x94
|
|
3383
|
+
x154 = x115 + x153
|
|
3384
|
+
x155 = 0.1111111111111111 * x37
|
|
3385
|
+
x156 = x155 * x24
|
|
3386
|
+
x157 = 1.732050807568877
|
|
3387
|
+
x158 = x155 * x157
|
|
3388
|
+
x159 = x158 * x24
|
|
3389
|
+
x160 = x155 * x68
|
|
3390
|
+
x161 = 2.0 * x0 * (2.0 * x105 + x106 + x149)
|
|
3391
|
+
x162 = x154 * x44
|
|
3392
|
+
x163 = x161 + x162
|
|
3393
|
+
x164 = x157 * x52
|
|
3394
|
+
x165 = x154 * x155
|
|
3395
|
+
x166 = x108 * x86
|
|
3396
|
+
x167 = 3.0 * x153
|
|
3397
|
+
x168 = x0 * (5.0 * x115 + 2.0 * x116 + x167)
|
|
3398
|
+
x169 = x163 * x44
|
|
3399
|
+
x170 = x168 + x169
|
|
3400
|
+
x171 = x37 * x74
|
|
3401
|
+
x172 = x171 * x57
|
|
3402
|
+
x173 = x111 * x26
|
|
3403
|
+
x174 = x107 * x158
|
|
3404
|
+
x175 = 0.3333333333333333 * x99
|
|
3405
|
+
x176 = x137 * x158
|
|
3406
|
+
x177 = x111 * x37
|
|
3407
|
+
x178 = x177 * x52
|
|
3408
|
+
x179 = 0.3333333333333333 * x133
|
|
3409
|
+
x180 = x171 * x82
|
|
3410
|
+
x181 = x111 * x74
|
|
3411
|
+
x182 = x128**2 * x56
|
|
3412
|
+
x183 = x182 + x67
|
|
3413
|
+
x184 = x183 * x37
|
|
3414
|
+
x185 = x184 * x57
|
|
3415
|
+
x186 = x108 * x84
|
|
3416
|
+
x187 = x128 * x132
|
|
3417
|
+
x188 = x135 + x187
|
|
3418
|
+
x189 = x109 * x58
|
|
3419
|
+
x190 = x155 * x61
|
|
3420
|
+
x191 = x128 * x137
|
|
3421
|
+
x192 = x139 + x191
|
|
3422
|
+
x193 = x108 * x72
|
|
3423
|
+
x194 = 2.0 * x0 * (2.0 * x135 + x136 + x187)
|
|
3424
|
+
x195 = x192 * x49
|
|
3425
|
+
x196 = x194 + x195
|
|
3426
|
+
x197 = 3.0 * x191
|
|
3427
|
+
x198 = x0 * (5.0 * x139 + 2.0 * x140 + x197)
|
|
3428
|
+
x199 = x196 * x49
|
|
3429
|
+
x200 = x198 + x199
|
|
3430
|
+
x201 = x94 * (x146 + x71)
|
|
3431
|
+
x202 = x18 + x9
|
|
3432
|
+
x203 = x3 * (x202 + x75)
|
|
3433
|
+
x204 = x21 + x29
|
|
3434
|
+
x205 = x0 * (3.0 * x14 + x203 + x73) + x204 * x3
|
|
3435
|
+
x206 = x205 * x79
|
|
3436
|
+
x207 = x0 * (x114 + x145)
|
|
3437
|
+
x208 = x150 * x94
|
|
3438
|
+
x209 = x207 + x208
|
|
3439
|
+
x210 = x204 * x37
|
|
3440
|
+
x211 = 0.06666666666666667 * x201
|
|
3441
|
+
x212 = x154 * x94
|
|
3442
|
+
x213 = x161 + x212
|
|
3443
|
+
x214 = x108 * x22
|
|
3444
|
+
x215 = x214 * x37
|
|
3445
|
+
x216 = x177 * x22
|
|
3446
|
+
x217 = x163 * x94
|
|
3447
|
+
x218 = x168 + x217
|
|
3448
|
+
x219 = x12 * x37
|
|
3449
|
+
x220 = x111 * x219
|
|
3450
|
+
x221 = x4 * x45
|
|
3451
|
+
x222 = 3.0 * x0 * (2.0 * x161 + x162 + x212)
|
|
3452
|
+
x223 = x218 * x44 + x222
|
|
3453
|
+
x224 = x41 * x6
|
|
3454
|
+
x225 = x223 * x224
|
|
3455
|
+
x226 = x218 * x6
|
|
3456
|
+
x227 = x10 * x108
|
|
3457
|
+
x228 = x10 * x101
|
|
3458
|
+
x229 = x10 * x79
|
|
3459
|
+
x230 = x147 * x82
|
|
3460
|
+
x231 = x111 * x204
|
|
3461
|
+
x232 = x231 * x37
|
|
3462
|
+
x233 = x158 * x22
|
|
3463
|
+
x234 = 0.3333333333333333 * x219
|
|
3464
|
+
x235 = x4 * x64
|
|
3465
|
+
x236 = x10 * x111
|
|
3466
|
+
x237 = x10 * x177
|
|
3467
|
+
x238 = x184 * x82
|
|
3468
|
+
x239 = 3.141592653589793 * x1 * x36 * x6
|
|
3469
|
+
x240 = x239 * x38
|
|
3470
|
+
x241 = x128 * (x183 + x85)
|
|
3471
|
+
x242 = 0.06666666666666667 * x241
|
|
3472
|
+
x243 = x0 * (x138 + x182)
|
|
3473
|
+
x244 = x128 * x188
|
|
3474
|
+
x245 = x243 + x244
|
|
3475
|
+
x246 = x128 * x192
|
|
3476
|
+
x247 = x194 + x246
|
|
3477
|
+
x248 = x128 * x196
|
|
3478
|
+
x249 = x198 + x248
|
|
3479
|
+
x250 = x101 * x239 * x249
|
|
3480
|
+
x251 = 3.0 * x0 * (2.0 * x194 + x195 + x246)
|
|
3481
|
+
x252 = x249 * x49 + x251
|
|
3482
|
+
x253 = x240 * x252
|
|
3483
|
+
x254 = x0 * (3.0 * x18 + x19) + x203 * x3
|
|
3484
|
+
x255 = x0 * (3.0 * x145 + x87) + x201 * x94
|
|
3485
|
+
x256 = x255 * x38
|
|
3486
|
+
x257 = x0 * (x122 + 3.0 * x149 + x201) + x209 * x94
|
|
3487
|
+
x258 = x257 * x79
|
|
3488
|
+
x259 = x256 * x45
|
|
3489
|
+
x260 = x0 * (3.0 * x115 + x167 + 2.0 * x207 + 2.0 * x208) + x213 * x94
|
|
3490
|
+
x261 = x202 * x37 * x57
|
|
3491
|
+
x262 = x202 * x38 * x64
|
|
3492
|
+
x263 = x3 * x45
|
|
3493
|
+
x264 = x224 * (x218 * x94 + x222)
|
|
3494
|
+
x265 = x3 * x64
|
|
3495
|
+
x266 = x15 * x82
|
|
3496
|
+
x267 = x254 * x79
|
|
3497
|
+
x268 = x101 * x203
|
|
3498
|
+
x269 = x109 * x202
|
|
3499
|
+
x270 = x111 * x202
|
|
3500
|
+
x271 = x111 * x15
|
|
3501
|
+
x272 = x15 * x37
|
|
3502
|
+
x273 = x111 * x272
|
|
3503
|
+
x274 = 0.06666666666666667 * x8
|
|
3504
|
+
x275 = x109 * x8
|
|
3505
|
+
x276 = x274 * x37
|
|
3506
|
+
x277 = x79 * x8
|
|
3507
|
+
x278 = x108 * x203
|
|
3508
|
+
x279 = x155 * x202
|
|
3509
|
+
x280 = x108 * x15
|
|
3510
|
+
x281 = x15 * x158
|
|
3511
|
+
x282 = x0 * (3.0 * x182 + x92) + x128 * x241
|
|
3512
|
+
x283 = x282 * x38
|
|
3513
|
+
x284 = x283 * x45
|
|
3514
|
+
x285 = x0 * (x142 + 3.0 * x187 + x241) + x128 * x245
|
|
3515
|
+
x286 = x0 * (3.0 * x139 + x197 + 2.0 * x243 + 2.0 * x244) + x128 * x247
|
|
3516
|
+
x287 = x240 * (x128 * x249 + x251)
|
|
3517
|
+
|
|
3518
|
+
# 225 item(s)
|
|
3519
|
+
result[0, 0] = numpy.sum(x42 * (x0 * (3.0 * x27 + 4.0 * x28 + 7.0 * x31) + x35 * x4))
|
|
3520
|
+
result[0, 1] = numpy.sum(x44 * x47)
|
|
3521
|
+
result[0, 2] = numpy.sum(x47 * x49)
|
|
3522
|
+
result[0, 3] = numpy.sum(x55 * x56 * x63)
|
|
3523
|
+
result[0, 4] = numpy.sum(x44 * x49 * x55 * x65)
|
|
3524
|
+
result[0, 5] = numpy.sum(x55 * x58 * x70)
|
|
3525
|
+
result[0, 6] = numpy.sum(x56 * x72 * x80)
|
|
3526
|
+
result[0, 7] = numpy.sum(x62 * x81 * x83)
|
|
3527
|
+
result[0, 8] = numpy.sum(x69 * x83 * x84)
|
|
3528
|
+
result[0, 9] = numpy.sum(x58 * x80 * x86)
|
|
3529
|
+
result[0, 10] = numpy.sum(x56 * x88 * x90)
|
|
3530
|
+
result[0, 11] = numpy.sum(x72 * x81 * x91)
|
|
3531
|
+
result[0, 12] = numpy.sum(x61 * x70 * x89)
|
|
3532
|
+
result[0, 13] = numpy.sum(x84 * x86 * x91)
|
|
3533
|
+
result[0, 14] = numpy.sum(x58 * x90 * x93)
|
|
3534
|
+
result[1, 0] = numpy.sum(x94 * x95)
|
|
3535
|
+
result[1, 1] = numpy.sum(x100 * x34 * x99)
|
|
3536
|
+
result[1, 2] = numpy.sum(x103 * x104 * x94)
|
|
3537
|
+
result[1, 3] = numpy.sum(x107 * x110 * x56)
|
|
3538
|
+
result[1, 4] = numpy.sum(x112 * x81 * x99)
|
|
3539
|
+
result[1, 5] = numpy.sum(x113 * x69 * x96)
|
|
3540
|
+
result[1, 6] = numpy.sum(x100 * x117 * x118)
|
|
3541
|
+
result[1, 7] = numpy.sum(x107 * x120 * x81)
|
|
3542
|
+
result[1, 8] = numpy.sum(x119 * x68 * x99)
|
|
3543
|
+
result[1, 9] = numpy.sum(x121 * x86 * x96)
|
|
3544
|
+
result[1, 10] = numpy.sum(x123 * x124 * x56)
|
|
3545
|
+
result[1, 11] = numpy.sum(x117 * x126 * x81)
|
|
3546
|
+
result[1, 12] = numpy.sum(x107 * x127 * x69)
|
|
3547
|
+
result[1, 13] = numpy.sum(x125 * x86 * x99)
|
|
3548
|
+
result[1, 14] = numpy.sum(x124 * x93 * x96)
|
|
3549
|
+
result[2, 0] = numpy.sum(x128 * x95)
|
|
3550
|
+
result[2, 1] = numpy.sum(x104 * x129 * x44)
|
|
3551
|
+
result[2, 2] = numpy.sum(x133 * x134 * x34)
|
|
3552
|
+
result[2, 3] = numpy.sum(x113 * x130 * x62)
|
|
3553
|
+
result[2, 4] = numpy.sum(x112 * x133 * x84)
|
|
3554
|
+
result[2, 5] = numpy.sum(x110 * x137 * x58)
|
|
3555
|
+
result[2, 6] = numpy.sum(x121 * x130 * x72)
|
|
3556
|
+
result[2, 7] = numpy.sum(x119 * x133 * x61)
|
|
3557
|
+
result[2, 8] = numpy.sum(x120 * x137 * x84)
|
|
3558
|
+
result[2, 9] = numpy.sum(x118 * x134 * x141)
|
|
3559
|
+
result[2, 10] = numpy.sum(x124 * x130 * x88)
|
|
3560
|
+
result[2, 11] = numpy.sum(x125 * x133 * x72)
|
|
3561
|
+
result[2, 12] = numpy.sum(x127 * x137 * x62)
|
|
3562
|
+
result[2, 13] = numpy.sum(x126 * x141 * x84)
|
|
3563
|
+
result[2, 14] = numpy.sum(x124 * x143 * x58)
|
|
3564
|
+
result[3, 0] = numpy.sum(x144 * x148 * x56)
|
|
3565
|
+
result[3, 1] = numpy.sum(x150 * x151 * x26)
|
|
3566
|
+
result[3, 2] = numpy.sum(x147 * x152 * x26)
|
|
3567
|
+
result[3, 3] = numpy.sum(x154 * x156 * x56)
|
|
3568
|
+
result[3, 4] = numpy.sum(x150 * x159 * x81)
|
|
3569
|
+
result[3, 5] = numpy.sum(x146 * x160 * x24)
|
|
3570
|
+
result[3, 6] = numpy.sum(x151 * x163 * x52)
|
|
3571
|
+
result[3, 7] = numpy.sum(x164 * x165 * x81)
|
|
3572
|
+
result[3, 8] = numpy.sum(x150 * x160 * x164)
|
|
3573
|
+
result[3, 9] = numpy.sum(x147 * x166 * x52)
|
|
3574
|
+
result[3, 10] = numpy.sum(x170 * x172 * x56)
|
|
3575
|
+
result[3, 11] = numpy.sum(x152 * x163 * x171)
|
|
3576
|
+
result[3, 12] = numpy.sum(x154 * x160 * x74)
|
|
3577
|
+
result[3, 13] = numpy.sum(x150 * x166 * x171)
|
|
3578
|
+
result[3, 14] = numpy.sum(x148 * x74 * x93)
|
|
3579
|
+
result[4, 0] = numpy.sum(x128 * x144 * x65 * x94)
|
|
3580
|
+
result[4, 1] = numpy.sum(x130 * x173 * x99)
|
|
3581
|
+
result[4, 2] = numpy.sum(x133 * x173 * x96)
|
|
3582
|
+
result[4, 3] = numpy.sum(x130 * x174 * x24)
|
|
3583
|
+
result[4, 4] = numpy.sum(x132 * x175 * x24)
|
|
3584
|
+
result[4, 5] = numpy.sum(x176 * x24 * x96)
|
|
3585
|
+
result[4, 6] = numpy.sum(x117 * x130 * x178)
|
|
3586
|
+
result[4, 7] = numpy.sum(x107 * x179 * x52)
|
|
3587
|
+
result[4, 8] = numpy.sum(x137 * x175 * x52)
|
|
3588
|
+
result[4, 9] = numpy.sum(x141 * x178 * x96)
|
|
3589
|
+
result[4, 10] = numpy.sum(x123 * x130 * x180)
|
|
3590
|
+
result[4, 11] = numpy.sum(x117 * x133 * x181)
|
|
3591
|
+
result[4, 12] = numpy.sum(x107 * x176 * x74)
|
|
3592
|
+
result[4, 13] = numpy.sum(x141 * x181 * x99)
|
|
3593
|
+
result[4, 14] = numpy.sum(x143 * x180 * x96)
|
|
3594
|
+
result[5, 0] = numpy.sum(x144 * x185 * x58)
|
|
3595
|
+
result[5, 1] = numpy.sum(x184 * x186 * x26)
|
|
3596
|
+
result[5, 2] = numpy.sum(x188 * x189 * x26)
|
|
3597
|
+
result[5, 3] = numpy.sum(x183 * x190 * x24)
|
|
3598
|
+
result[5, 4] = numpy.sum(x159 * x188 * x84)
|
|
3599
|
+
result[5, 5] = numpy.sum(x156 * x192 * x58)
|
|
3600
|
+
result[5, 6] = numpy.sum(x184 * x193 * x52)
|
|
3601
|
+
result[5, 7] = numpy.sum(x164 * x188 * x190)
|
|
3602
|
+
result[5, 8] = numpy.sum(x155 * x164 * x192 * x84)
|
|
3603
|
+
result[5, 9] = numpy.sum(x189 * x196 * x52)
|
|
3604
|
+
result[5, 10] = numpy.sum(x172 * x183 * x88)
|
|
3605
|
+
result[5, 11] = numpy.sum(x171 * x188 * x193)
|
|
3606
|
+
result[5, 12] = numpy.sum(x190 * x192 * x74)
|
|
3607
|
+
result[5, 13] = numpy.sum(x171 * x186 * x196)
|
|
3608
|
+
result[5, 14] = numpy.sum(x172 * x200 * x58)
|
|
3609
|
+
result[6, 0] = numpy.sum(x201 * x206 * x56)
|
|
3610
|
+
result[6, 1] = numpy.sum(x100 * x209 * x210)
|
|
3611
|
+
result[6, 2] = numpy.sum(x210 * x211 * x81)
|
|
3612
|
+
result[6, 3] = numpy.sum(x213 * x215 * x56)
|
|
3613
|
+
result[6, 4] = numpy.sum(x209 * x216 * x81)
|
|
3614
|
+
result[6, 5] = numpy.sum(x201 * x214 * x69)
|
|
3615
|
+
result[6, 6] = numpy.sum(x100 * x218 * x219)
|
|
3616
|
+
result[6, 7] = numpy.sum(x213 * x220 * x81)
|
|
3617
|
+
result[6, 8] = numpy.sum(x209 * x220 * x68)
|
|
3618
|
+
result[6, 9] = numpy.sum(x211 * x219 * x86)
|
|
3619
|
+
result[6, 10] = numpy.sum(x221 * x225)
|
|
3620
|
+
result[6, 11] = numpy.sum(x103 * x226 * x4)
|
|
3621
|
+
result[6, 12] = numpy.sum(x213 * x227 * x69)
|
|
3622
|
+
result[6, 13] = numpy.sum(x209 * x228 * x86)
|
|
3623
|
+
result[6, 14] = numpy.sum(x201 * x229 * x93)
|
|
3624
|
+
result[7, 0] = numpy.sum(x130 * x205 * x230)
|
|
3625
|
+
result[7, 1] = numpy.sum(x130 * x150 * x232)
|
|
3626
|
+
result[7, 2] = numpy.sum(x133 * x146 * x231)
|
|
3627
|
+
result[7, 3] = numpy.sum(x130 * x154 * x233)
|
|
3628
|
+
result[7, 4] = numpy.sum(x150 * x179 * x22)
|
|
3629
|
+
result[7, 5] = numpy.sum(x146 * x176 * x22)
|
|
3630
|
+
result[7, 6] = numpy.sum(x130 * x163 * x220)
|
|
3631
|
+
result[7, 7] = numpy.sum(x12 * x154 * x179)
|
|
3632
|
+
result[7, 8] = numpy.sum(x137 * x150 * x234)
|
|
3633
|
+
result[7, 9] = numpy.sum(x141 * x146 * x220)
|
|
3634
|
+
result[7, 10] = numpy.sum(x128 * x170 * x224 * x235)
|
|
3635
|
+
result[7, 11] = numpy.sum(x133 * x163 * x236)
|
|
3636
|
+
result[7, 12] = numpy.sum(x10 * x154 * x176)
|
|
3637
|
+
result[7, 13] = numpy.sum(x141 * x150 * x237)
|
|
3638
|
+
result[7, 14] = numpy.sum(x10 * x143 * x230)
|
|
3639
|
+
result[8, 0] = numpy.sum(x205 * x238 * x96)
|
|
3640
|
+
result[8, 1] = numpy.sum(x183 * x231 * x99)
|
|
3641
|
+
result[8, 2] = numpy.sum(x188 * x232 * x96)
|
|
3642
|
+
result[8, 3] = numpy.sum(x174 * x183 * x22)
|
|
3643
|
+
result[8, 4] = numpy.sum(x175 * x188 * x22)
|
|
3644
|
+
result[8, 5] = numpy.sum(x192 * x233 * x96)
|
|
3645
|
+
result[8, 6] = numpy.sum(x117 * x183 * x220)
|
|
3646
|
+
result[8, 7] = numpy.sum(x107 * x188 * x234)
|
|
3647
|
+
result[8, 8] = numpy.sum(x12 * x175 * x192)
|
|
3648
|
+
result[8, 9] = numpy.sum(x196 * x220 * x96)
|
|
3649
|
+
result[8, 10] = numpy.sum(x10 * x123 * x238)
|
|
3650
|
+
result[8, 11] = numpy.sum(x117 * x188 * x237)
|
|
3651
|
+
result[8, 12] = numpy.sum(x10 * x174 * x192)
|
|
3652
|
+
result[8, 13] = numpy.sum(x196 * x236 * x99)
|
|
3653
|
+
result[8, 14] = numpy.sum(x200 * x235 * x240 * x94)
|
|
3654
|
+
result[9, 0] = numpy.sum(x206 * x241 * x58)
|
|
3655
|
+
result[9, 1] = numpy.sum(x210 * x242 * x84)
|
|
3656
|
+
result[9, 2] = numpy.sum(x134 * x210 * x245)
|
|
3657
|
+
result[9, 3] = numpy.sum(x214 * x241 * x62)
|
|
3658
|
+
result[9, 4] = numpy.sum(x216 * x245 * x84)
|
|
3659
|
+
result[9, 5] = numpy.sum(x215 * x247 * x58)
|
|
3660
|
+
result[9, 6] = numpy.sum(x219 * x242 * x72)
|
|
3661
|
+
result[9, 7] = numpy.sum(x220 * x245 * x61)
|
|
3662
|
+
result[9, 8] = numpy.sum(x220 * x247 * x84)
|
|
3663
|
+
result[9, 9] = numpy.sum(x134 * x219 * x249)
|
|
3664
|
+
result[9, 10] = numpy.sum(x229 * x241 * x88)
|
|
3665
|
+
result[9, 11] = numpy.sum(x228 * x245 * x72)
|
|
3666
|
+
result[9, 12] = numpy.sum(x227 * x247 * x62)
|
|
3667
|
+
result[9, 13] = numpy.sum(x250 * x4 * x44)
|
|
3668
|
+
result[9, 14] = numpy.sum(x221 * x253)
|
|
3669
|
+
result[10, 0] = numpy.sum(x254 * x256 * x56)
|
|
3670
|
+
result[10, 1] = numpy.sum(x203 * x258 * x56)
|
|
3671
|
+
result[10, 2] = numpy.sum(x203 * x259 * x81)
|
|
3672
|
+
result[10, 3] = numpy.sum(x260 * x261 * x56)
|
|
3673
|
+
result[10, 4] = numpy.sum(x257 * x262 * x81)
|
|
3674
|
+
result[10, 5] = numpy.sum(x202 * x255 * x70)
|
|
3675
|
+
result[10, 6] = numpy.sum(x263 * x264)
|
|
3676
|
+
result[10, 7] = numpy.sum(x224 * x260 * x265 * x49)
|
|
3677
|
+
result[10, 8] = numpy.sum(x257 * x266 * x69)
|
|
3678
|
+
result[10, 9] = numpy.sum(x15 * x259 * x86)
|
|
3679
|
+
result[10, 10] = numpy.sum(
|
|
3680
|
+
x224 * (x0 * (7.0 * x168 + 3.0 * x169 + 4.0 * x217) + x223 * x94)
|
|
3681
|
+
)
|
|
3682
|
+
result[10, 11] = numpy.sum(x264 * x45 * x49)
|
|
3683
|
+
result[10, 12] = numpy.sum(x260 * x70 * x8)
|
|
3684
|
+
result[10, 13] = numpy.sum(x258 * x8 * x86)
|
|
3685
|
+
result[10, 14] = numpy.sum(x256 * x8 * x93)
|
|
3686
|
+
result[11, 0] = numpy.sum(x130 * x201 * x267)
|
|
3687
|
+
result[11, 1] = numpy.sum(x130 * x209 * x268)
|
|
3688
|
+
result[11, 2] = numpy.sum(x133 * x203 * x211)
|
|
3689
|
+
result[11, 3] = numpy.sum(x130 * x213 * x269)
|
|
3690
|
+
result[11, 4] = numpy.sum(x133 * x209 * x270)
|
|
3691
|
+
result[11, 5] = numpy.sum(x137 * x201 * x269)
|
|
3692
|
+
result[11, 6] = numpy.sum(x129 * x226 * x3)
|
|
3693
|
+
result[11, 7] = numpy.sum(x133 * x213 * x271)
|
|
3694
|
+
result[11, 8] = numpy.sum(x137 * x209 * x273)
|
|
3695
|
+
result[11, 9] = numpy.sum(x141 * x211 * x272)
|
|
3696
|
+
result[11, 10] = numpy.sum(x128 * x225 * x45)
|
|
3697
|
+
result[11, 11] = numpy.sum(x133 * x218 * x274)
|
|
3698
|
+
result[11, 12] = numpy.sum(x137 * x213 * x275)
|
|
3699
|
+
result[11, 13] = numpy.sum(x141 * x209 * x276)
|
|
3700
|
+
result[11, 14] = numpy.sum(x143 * x201 * x277)
|
|
3701
|
+
result[12, 0] = numpy.sum(x148 * x183 * x254)
|
|
3702
|
+
result[12, 1] = numpy.sum(x150 * x184 * x278)
|
|
3703
|
+
result[12, 2] = numpy.sum(x147 * x188 * x278)
|
|
3704
|
+
result[12, 3] = numpy.sum(x154 * x183 * x279)
|
|
3705
|
+
result[12, 4] = numpy.sum(x150 * x157 * x188 * x279)
|
|
3706
|
+
result[12, 5] = numpy.sum(x146 * x192 * x279)
|
|
3707
|
+
result[12, 6] = numpy.sum(x163 * x184 * x280)
|
|
3708
|
+
result[12, 7] = numpy.sum(x154 * x188 * x281)
|
|
3709
|
+
result[12, 8] = numpy.sum(x150 * x192 * x281)
|
|
3710
|
+
result[12, 9] = numpy.sum(x147 * x196 * x280)
|
|
3711
|
+
result[12, 10] = numpy.sum(x170 * x185 * x8)
|
|
3712
|
+
result[12, 11] = numpy.sum(x163 * x188 * x275)
|
|
3713
|
+
result[12, 12] = numpy.sum(x165 * x192 * x8)
|
|
3714
|
+
result[12, 13] = numpy.sum(x150 * x196 * x275)
|
|
3715
|
+
result[12, 14] = numpy.sum(x148 * x200 * x8)
|
|
3716
|
+
result[13, 0] = numpy.sum(x241 * x267 * x96)
|
|
3717
|
+
result[13, 1] = numpy.sum(x203 * x242 * x99)
|
|
3718
|
+
result[13, 2] = numpy.sum(x245 * x268 * x96)
|
|
3719
|
+
result[13, 3] = numpy.sum(x107 * x241 * x269)
|
|
3720
|
+
result[13, 4] = numpy.sum(x245 * x270 * x99)
|
|
3721
|
+
result[13, 5] = numpy.sum(x247 * x269 * x96)
|
|
3722
|
+
result[13, 6] = numpy.sum(x117 * x242 * x272)
|
|
3723
|
+
result[13, 7] = numpy.sum(x107 * x245 * x273)
|
|
3724
|
+
result[13, 8] = numpy.sum(x247 * x271 * x99)
|
|
3725
|
+
result[13, 9] = numpy.sum(x250 * x3 * x94)
|
|
3726
|
+
result[13, 10] = numpy.sum(x123 * x241 * x277)
|
|
3727
|
+
result[13, 11] = numpy.sum(x117 * x245 * x276)
|
|
3728
|
+
result[13, 12] = numpy.sum(x107 * x247 * x275)
|
|
3729
|
+
result[13, 13] = numpy.sum(x249 * x274 * x99)
|
|
3730
|
+
result[13, 14] = numpy.sum(x253 * x45 * x94)
|
|
3731
|
+
result[14, 0] = numpy.sum(x254 * x283 * x58)
|
|
3732
|
+
result[14, 1] = numpy.sum(x203 * x284 * x84)
|
|
3733
|
+
result[14, 2] = numpy.sum(x203 * x285 * x58 * x79)
|
|
3734
|
+
result[14, 3] = numpy.sum(x202 * x282 * x63)
|
|
3735
|
+
result[14, 4] = numpy.sum(x262 * x285 * x84)
|
|
3736
|
+
result[14, 5] = numpy.sum(x261 * x286 * x58)
|
|
3737
|
+
result[14, 6] = numpy.sum(x15 * x284 * x72)
|
|
3738
|
+
result[14, 7] = numpy.sum(x266 * x285 * x62)
|
|
3739
|
+
result[14, 8] = numpy.sum(x240 * x265 * x286 * x44)
|
|
3740
|
+
result[14, 9] = numpy.sum(x263 * x287)
|
|
3741
|
+
result[14, 10] = numpy.sum(x283 * x8 * x88)
|
|
3742
|
+
result[14, 11] = numpy.sum(x277 * x285 * x72)
|
|
3743
|
+
result[14, 12] = numpy.sum(x286 * x63 * x8)
|
|
3744
|
+
result[14, 13] = numpy.sum(x287 * x44 * x45)
|
|
3745
|
+
result[14, 14] = numpy.sum(
|
|
3746
|
+
x240 * (x0 * (7.0 * x198 + 3.0 * x199 + 4.0 * x248) + x128 * x252)
|
|
3747
|
+
)
|
|
3748
|
+
return result
|
|
3749
|
+
|
|
3750
|
+
|
|
3751
|
+
ovlp3d = {
|
|
3752
|
+
(0, 0): ovlp3d_00,
|
|
3753
|
+
(0, 1): ovlp3d_01,
|
|
3754
|
+
(0, 2): ovlp3d_02,
|
|
3755
|
+
(0, 3): ovlp3d_03,
|
|
3756
|
+
(0, 4): ovlp3d_04,
|
|
3757
|
+
(1, 0): ovlp3d_10,
|
|
3758
|
+
(1, 1): ovlp3d_11,
|
|
3759
|
+
(1, 2): ovlp3d_12,
|
|
3760
|
+
(1, 3): ovlp3d_13,
|
|
3761
|
+
(1, 4): ovlp3d_14,
|
|
3762
|
+
(2, 0): ovlp3d_20,
|
|
3763
|
+
(2, 1): ovlp3d_21,
|
|
3764
|
+
(2, 2): ovlp3d_22,
|
|
3765
|
+
(2, 3): ovlp3d_23,
|
|
3766
|
+
(2, 4): ovlp3d_24,
|
|
3767
|
+
(3, 0): ovlp3d_30,
|
|
3768
|
+
(3, 1): ovlp3d_31,
|
|
3769
|
+
(3, 2): ovlp3d_32,
|
|
3770
|
+
(3, 3): ovlp3d_33,
|
|
3771
|
+
(3, 4): ovlp3d_34,
|
|
3772
|
+
(4, 0): ovlp3d_40,
|
|
3773
|
+
(4, 1): ovlp3d_41,
|
|
3774
|
+
(4, 2): ovlp3d_42,
|
|
3775
|
+
(4, 3): ovlp3d_43,
|
|
3776
|
+
(4, 4): ovlp3d_44,
|
|
3777
|
+
}
|