├── BasicUsage.ipynb ├── BraketTutorial.ipynb ├── CircuitCompiler.ipynb ├── FAQ.ipynb ├── KrylovTutorial.ipynb ├── NoisySimulation.ipynb ├── OpenQASMConversions.ipynb ├── Optimizers.ipynb ├── QTensor.ipynb ├── README.md ├── chemistry ├── BasisSetFreeVQEExample.ipynb ├── ChemistryModule.ipynb ├── ExcitedStateVQE.ipynb ├── F12Correction.ipynb ├── GraphBasedCircuitDesign.ipynb ├── MadnessInterface.ipynb ├── Measurement_Optimization.ipynb ├── README.md ├── ReducedDensityMatrices.ipynb ├── SeparablePairAnsatz.ipynb ├── data │ ├── basis-set-free-molecules │ │ ├── beh2_0.75_gtensor.npy │ │ ├── beh2_1.0.xyz │ │ ├── beh2_1.0_custom.hdf5 │ │ ├── beh2_1.0_gtensor.npy │ │ ├── beh2_1.0_htensor.npy │ │ ├── beh2_1.0_pnoinfo.txt │ │ ├── beh2_1.1.xyz │ │ ├── beh2_1.1_custom.hdf5 │ │ ├── beh2_1.1_gtensor.npy │ │ ├── beh2_1.1_htensor.npy │ │ ├── beh2_1.1_pnoinfo.txt │ │ ├── beh2_1.25.xyz │ │ ├── beh2_1.25_custom.hdf5 │ │ ├── beh2_1.25_gtensor.npy │ │ ├── beh2_1.25_htensor.npy │ │ ├── beh2_1.25_pnoinfo.txt │ │ ├── beh2_1.3.xyz │ │ ├── beh2_1.3_custom.hdf5 │ │ ├── beh2_1.3_gtensor.npy │ │ ├── beh2_1.3_htensor.npy │ │ ├── beh2_1.3_pnoinfo.txt │ │ ├── beh2_1.4.xyz │ │ ├── beh2_1.4_custom.hdf5 │ │ ├── beh2_1.4_gtensor.npy │ │ ├── beh2_1.4_htensor.npy │ │ ├── beh2_1.4_pnoinfo.txt │ │ ├── beh2_1.5.xyz │ │ ├── beh2_1.5_custom.hdf5 │ │ ├── beh2_1.5_gtensor.npy │ │ ├── beh2_1.5_htensor.npy │ │ ├── beh2_1.5_pno_integrals.out │ │ ├── beh2_1.5_pnoinfo.txt │ │ ├── beh2_1.6_gtensor.npy │ │ ├── beh2_1.6_htensor.npy │ │ ├── beh2_1.6_pnoinfo.txt │ │ ├── beh2_1.75.xyz │ │ ├── beh2_1.75_custom.hdf5 │ │ ├── beh2_1.75_gtensor.npy │ │ ├── beh2_1.75_htensor.npy │ │ ├── beh2_1.75_pnoinfo.txt │ │ ├── beh2_2.0.xyz │ │ ├── beh2_2.0_custom.hdf5 │ │ ├── beh2_2.0_gtensor.npy │ │ ├── beh2_2.0_htensor.npy │ │ ├── beh2_2.0_pnoinfo.txt │ │ ├── beh2_2.25.xyz │ │ ├── beh2_2.25_custom.hdf5 │ │ ├── beh2_2.25_gtensor.npy │ │ ├── beh2_2.25_htensor.npy │ │ ├── beh2_2.25_pnoinfo.txt │ │ ├── beh2_2.3_gtensor.npy │ │ ├── beh2_2.5.xyz │ │ ├── beh2_2.5_custom.hdf5 │ │ ├── beh2_2.5_gtensor.npy │ │ ├── beh2_2.5_htensor.npy │ │ ├── beh2_2.5_pnoinfo.txt │ │ ├── beh2_2.6.xyz │ │ ├── beh2_2.6_custom.hdf5 │ │ ├── beh2_2.6_gtensor.npy │ │ ├── beh2_2.6_htensor.npy │ │ ├── beh2_2.6_pno_integrals.out │ │ ├── beh2_2.6_pnoinfo.txt │ │ ├── beh2_2.7.xyz │ │ ├── beh2_2.75.xyz │ │ ├── beh2_2.75_custom.hdf5 │ │ ├── beh2_2.75_gtensor.npy │ │ ├── beh2_2.75_htensor.npy │ │ ├── beh2_2.75_pnoinfo.txt │ │ ├── beh2_2.7_custom.hdf5 │ │ ├── beh2_2.7_gtensor.npy │ │ ├── beh2_2.7_htensor.npy │ │ ├── beh2_2.7_pno_integrals.out │ │ ├── beh2_2.7_pnoinfo.txt │ │ ├── beh2_2.8.xyz │ │ ├── beh2_2.8_custom.hdf5 │ │ ├── beh2_2.8_gtensor.npy │ │ ├── beh2_2.8_htensor.npy │ │ ├── beh2_2.8_pno_integrals.out │ │ ├── beh2_2.8_pnoinfo.txt │ │ ├── beh2_2.9.xyz │ │ ├── beh2_2.9_custom.hdf5 │ │ ├── beh2_2.9_gtensor.npy │ │ ├── beh2_2.9_htensor.npy │ │ ├── beh2_2.9_pno_integrals.out │ │ ├── beh2_2.9_pnoinfo.txt │ │ ├── beh2_3.0.xyz │ │ ├── beh2_3.0_custom.hdf5 │ │ ├── beh2_3.0_gtensor.npy │ │ ├── beh2_3.0_htensor.npy │ │ ├── beh2_3.0_pnoinfo.txt │ │ ├── beh2_3.1.xyz │ │ ├── beh2_3.1_custom.hdf5 │ │ ├── beh2_3.1_gtensor.npy │ │ ├── beh2_3.1_htensor.npy │ │ ├── beh2_3.1_pno_integrals.out │ │ ├── beh2_3.1_pnoinfo.txt │ │ ├── beh2_3.2.xyz │ │ ├── beh2_3.25.xyz │ │ ├── beh2_3.25_custom.hdf5 │ │ ├── beh2_3.25_gtensor.npy │ │ ├── beh2_3.25_htensor.npy │ │ ├── beh2_3.25_pnoinfo.txt │ │ ├── beh2_3.2_custom.hdf5 │ │ ├── beh2_3.2_gtensor.npy │ │ ├── beh2_3.2_htensor.npy │ │ ├── beh2_3.2_pno_integrals.out │ │ ├── beh2_3.2_pnoinfo.txt │ │ ├── beh2_3.3.xyz │ │ ├── beh2_3.3_custom.hdf5 │ │ ├── beh2_3.3_gtensor.npy │ │ ├── beh2_3.3_htensor.npy │ │ ├── beh2_3.3_pno_integrals.out │ │ ├── beh2_3.3_pnoinfo.txt │ │ ├── beh2_3.4.xyz │ │ ├── beh2_3.4_custom.hdf5 │ │ ├── beh2_3.4_gtensor.npy │ │ ├── beh2_3.4_htensor.npy │ │ ├── beh2_3.4_pno_integrals.out │ │ ├── beh2_3.4_pnoinfo.txt │ │ ├── beh2_3.5.xyz │ │ ├── beh2_3.5_custom.hdf5 │ │ ├── beh2_3.5_gtensor.npy │ │ ├── beh2_3.5_htensor.npy │ │ ├── beh2_3.5_pnoinfo.txt │ │ ├── beh2_3.6.xyz │ │ ├── beh2_3.6_custom.hdf5 │ │ ├── beh2_3.6_gtensor.npy │ │ ├── beh2_3.6_htensor.npy │ │ ├── beh2_3.6_pno_integrals.out │ │ ├── beh2_3.6_pnoinfo.txt │ │ ├── beh2_3.7.xyz │ │ ├── beh2_3.75.xyz │ │ ├── beh2_3.75_custom.hdf5 │ │ ├── beh2_3.75_gtensor.npy │ │ ├── beh2_3.75_htensor.npy │ │ ├── beh2_3.75_pnoinfo.txt │ │ ├── beh2_3.7_custom.hdf5 │ │ ├── beh2_3.7_gtensor.npy │ │ ├── beh2_3.7_htensor.npy │ │ ├── beh2_3.7_pno_integrals.out │ │ ├── beh2_3.7_pnoinfo.txt │ │ ├── beh2_3.8.xyz │ │ ├── beh2_3.8_custom.hdf5 │ │ ├── beh2_3.8_gtensor.npy │ │ ├── beh2_3.8_htensor.npy │ │ ├── beh2_3.8_pno_integrals.out │ │ ├── beh2_3.8_pnoinfo.txt │ │ ├── beh2_3.9.xyz │ │ ├── beh2_3.9_custom.hdf5 │ │ ├── beh2_3.9_gtensor.npy │ │ ├── beh2_3.9_htensor.npy │ │ ├── beh2_3.9_pno_integrals.out │ │ ├── beh2_3.9_pnoinfo.txt │ │ ├── beh2_4.0.xyz │ │ ├── beh2_4.0_custom.hdf5 │ │ ├── beh2_4.0_gtensor.npy │ │ ├── beh2_4.0_htensor.npy │ │ ├── beh2_4.0_pnoinfo.txt │ │ ├── beh2_4.25.xyz │ │ ├── beh2_4.25_custom.hdf5 │ │ ├── beh2_4.25_gtensor.npy │ │ ├── beh2_4.25_htensor.npy │ │ ├── beh2_4.25_pnoinfo.txt │ │ ├── beh2_4.5.xyz │ │ ├── beh2_4.5_custom.hdf5 │ │ ├── beh2_4.5_gtensor.npy │ │ ├── beh2_4.5_htensor.npy │ │ ├── beh2_4.5_pnoinfo.txt │ │ ├── beh2_4.75_gtensor.npy │ │ ├── beh2_4.75_htensor.npy │ │ ├── beh2_4.75_pnoinfo.txt │ │ ├── bh3_0.5.xyz │ │ ├── bh3_0.5_custom.hdf5 │ │ ├── bh3_0.5_gtensor.npy │ │ ├── bh3_0.5_htensor.npy │ │ ├── bh3_0.5_pnoinfo.txt │ │ ├── bh3_0.6.xyz │ │ ├── bh3_0.6_custom.hdf5 │ │ ├── bh3_0.6_gtensor.npy │ │ ├── bh3_0.6_htensor.npy │ │ ├── bh3_0.6_pnoinfo.txt │ │ ├── bh3_0.75.xyz │ │ ├── bh3_0.75_custom.hdf5 │ │ ├── bh3_0.75_gtensor.npy │ │ ├── bh3_0.75_htensor.npy │ │ ├── bh3_0.75_pnoinfo.txt │ │ ├── bh3_0.9.xyz │ │ ├── bh3_0.9_custom.hdf5 │ │ ├── bh3_0.9_gtensor.npy │ │ ├── bh3_0.9_htensor.npy │ │ ├── bh3_0.9_pnoinfo.txt │ │ ├── bh3_1.0.xyz │ │ ├── bh3_1.0_custom.hdf5 │ │ ├── bh3_1.0_gtensor.npy │ │ ├── bh3_1.0_htensor.npy │ │ ├── bh3_1.0_pnoinfo.txt │ │ ├── bh3_1.1.xyz │ │ ├── bh3_1.1_custom.hdf5 │ │ ├── bh3_1.1_gtensor.npy │ │ ├── bh3_1.1_htensor.npy │ │ ├── bh3_1.1_pnoinfo.txt │ │ ├── bh3_1.25.xyz │ │ ├── bh3_1.25_custom.hdf5 │ │ ├── bh3_1.25_gtensor.npy │ │ ├── bh3_1.25_htensor.npy │ │ ├── bh3_1.25_pnoinfo.txt │ │ ├── bh3_1.5.xyz │ │ ├── bh3_1.5_custom.hdf5 │ │ ├── bh3_1.5_gtensor.npy │ │ ├── bh3_1.5_htensor.npy │ │ ├── bh3_1.5_pnoinfo.txt │ │ ├── bh3_1.75.xyz │ │ ├── bh3_1.75_custom.hdf5 │ │ ├── bh3_1.75_gtensor.npy │ │ ├── bh3_1.75_htensor.npy │ │ ├── bh3_1.75_pnoinfo.txt │ │ ├── bh3_2.0.xyz │ │ ├── bh3_2.0_custom.hdf5 │ │ ├── bh3_2.0_gtensor.npy │ │ ├── bh3_2.0_htensor.npy │ │ ├── bh3_2.0_pnoinfo.txt │ │ ├── bh3_2.25.xyz │ │ ├── bh3_2.25_custom.hdf5 │ │ ├── bh3_2.25_gtensor.npy │ │ ├── bh3_2.25_htensor.npy │ │ ├── bh3_2.25_pnoinfo.txt │ │ ├── bh3_2.5.xyz │ │ ├── bh3_2.5_custom.hdf5 │ │ ├── bh3_2.5_gtensor.npy │ │ ├── bh3_2.5_htensor.npy │ │ ├── bh3_2.5_pnoinfo.txt │ │ ├── bh3_2.75.xyz │ │ ├── bh3_2.75_custom.hdf5 │ │ ├── bh3_2.75_gtensor.npy │ │ ├── bh3_2.75_htensor.npy │ │ ├── bh3_2.75_pnoinfo.txt │ │ ├── bh3_3.0_gtensor.npy │ │ ├── bh3_3.0_htensor.npy │ │ ├── bh3_3.0_pnoinfo.txt │ │ ├── bh3_3.25_gtensor.npy │ │ ├── bh3_3.25_htensor.npy │ │ ├── bh3_3.25_pnoinfo.txt │ │ ├── format.sh │ │ ├── h2_0.5_custom.hdf5 │ │ ├── h2_0.5_gtensor.npy │ │ ├── h2_0.5_htensor.npy │ │ ├── h2_0.5_pno_integrals.out │ │ ├── h2_0.5_pnoinfo.txt │ │ ├── h2_0.6_custom.hdf5 │ │ ├── h2_0.6_gtensor.npy │ │ ├── h2_0.6_htensor.npy │ │ ├── h2_0.6_pno_integrals.out │ │ ├── h2_0.6_pnoinfo.txt │ │ ├── h2_0.75_custom.hdf5 │ │ ├── h2_0.75_gtensor.npy │ │ ├── h2_0.75_htensor.npy │ │ ├── h2_0.75_pno_integrals.out │ │ ├── h2_0.75_pnoinfo.txt │ │ ├── h2_0.7_custom.hdf5 │ │ ├── h2_0.7_gtensor.npy │ │ ├── h2_0.7_htensor.npy │ │ ├── h2_0.7_pno_integrals.out │ │ ├── h2_0.7_pnoinfo.txt │ │ ├── h2_0.8_custom.hdf5 │ │ ├── h2_0.8_gtensor.npy │ │ ├── h2_0.8_htensor.npy │ │ ├── h2_0.8_pno_integrals.out │ │ ├── h2_0.8_pnoinfo.txt │ │ ├── h2_0.9_custom.hdf5 │ │ ├── h2_0.9_gtensor.npy │ │ ├── h2_0.9_htensor.npy │ │ ├── h2_0.9_pno_integrals.out │ │ ├── h2_0.9_pnoinfo.txt │ │ ├── h2_1.0_custom.hdf5 │ │ ├── h2_1.0_gtensor.npy │ │ ├── h2_1.0_htensor.npy │ │ ├── h2_1.0_pno_integrals.out │ │ ├── h2_1.0_pnoinfo.txt │ │ ├── h2_1.25_custom.hdf5 │ │ ├── h2_1.25_gtensor.npy │ │ ├── h2_1.25_htensor.npy │ │ ├── h2_1.25_pno_integrals.out │ │ ├── h2_1.25_pnoinfo.txt │ │ ├── h2_1.5_custom.hdf5 │ │ ├── h2_1.5_gtensor.npy │ │ ├── h2_1.5_htensor.npy │ │ ├── h2_1.5_pno_integrals.out │ │ ├── h2_1.5_pnoinfo.txt │ │ ├── h2_1.75_custom.hdf5 │ │ ├── h2_1.75_gtensor.npy │ │ ├── h2_1.75_htensor.npy │ │ ├── h2_1.75_pno_integrals.out │ │ ├── h2_1.75_pnoinfo.txt │ │ ├── h2_2.0_custom.hdf5 │ │ ├── h2_2.0_gtensor.npy │ │ ├── h2_2.0_htensor.npy │ │ ├── h2_2.0_pno_integrals.out │ │ ├── h2_2.0_pnoinfo.txt │ │ ├── h2_2.25_custom.hdf5 │ │ ├── h2_2.25_gtensor.npy │ │ ├── h2_2.25_htensor.npy │ │ ├── h2_2.25_pno_integrals.out │ │ ├── h2_2.25_pnoinfo.txt │ │ ├── h2_2.5_custom.hdf5 │ │ ├── h2_2.5_gtensor.npy │ │ ├── h2_2.5_htensor.npy │ │ ├── h2_2.5_pno_integrals.out │ │ ├── h2_2.5_pnoinfo.txt │ │ ├── h2_2.75_custom.hdf5 │ │ ├── h2_2.75_gtensor.npy │ │ ├── h2_2.75_htensor.npy │ │ ├── h2_2.75_pno_integrals.out │ │ ├── h2_2.75_pnoinfo.txt │ │ ├── lih_0.5_custom.hdf5 │ │ ├── lih_0.5_gtensor.npy │ │ ├── lih_0.5_htensor.npy │ │ ├── lih_0.5_pno_integrals.out │ │ ├── lih_0.5_pnoinfo.txt │ │ ├── lih_0.75_custom.hdf5 │ │ ├── lih_0.75_gtensor.npy │ │ ├── lih_0.75_htensor.npy │ │ ├── lih_0.75_pno_integrals.out │ │ ├── lih_0.75_pnoinfo.txt │ │ ├── lih_1.0_custom.hdf5 │ │ ├── lih_1.0_gtensor.npy │ │ ├── lih_1.0_htensor.npy │ │ ├── lih_1.0_pno_integrals.out │ │ ├── lih_1.0_pnoinfo.txt │ │ ├── lih_1.25_custom.hdf5 │ │ ├── lih_1.25_gtensor.npy │ │ ├── lih_1.25_htensor.npy │ │ ├── lih_1.25_pno_integrals.out │ │ ├── lih_1.25_pnoinfo.txt │ │ ├── lih_1.4_custom.hdf5 │ │ ├── lih_1.4_gtensor.npy │ │ ├── lih_1.4_htensor.npy │ │ ├── lih_1.4_pno_integrals.out │ │ ├── lih_1.4_pnoinfo.txt │ │ ├── lih_1.5_custom.hdf5 │ │ ├── lih_1.5_gtensor.npy │ │ ├── lih_1.5_htensor.npy │ │ ├── lih_1.5_pno_integrals.out │ │ ├── lih_1.5_pnoinfo.txt │ │ ├── lih_1.6_custom.hdf5 │ │ ├── lih_1.6_gtensor.npy │ │ ├── lih_1.6_htensor.npy │ │ ├── lih_1.6_pno_integrals.out │ │ ├── lih_1.6_pnoinfo.txt │ │ ├── lih_1.75_custom.hdf5 │ │ ├── lih_1.75_gtensor.npy │ │ ├── lih_1.75_htensor.npy │ │ ├── lih_1.75_pno_integrals.out │ │ ├── lih_1.75_pnoinfo.txt │ │ ├── lih_1.7_custom.hdf5 │ │ ├── lih_1.7_gtensor.npy │ │ ├── lih_1.7_htensor.npy │ │ ├── lih_1.7_pno_integrals.out │ │ ├── lih_1.7_pnoinfo.txt │ │ ├── lih_2.0_custom.hdf5 │ │ ├── lih_2.0_gtensor.npy │ │ ├── lih_2.0_htensor.npy │ │ ├── lih_2.0_pno_integrals.out │ │ ├── lih_2.0_pnoinfo.txt │ │ ├── lih_2.25_custom.hdf5 │ │ ├── lih_2.25_gtensor.npy │ │ ├── lih_2.25_htensor.npy │ │ ├── lih_2.25_pno_integrals.out │ │ ├── lih_2.25_pnoinfo.txt │ │ ├── lih_2.5_custom.hdf5 │ │ ├── lih_2.5_gtensor.npy │ │ ├── lih_2.5_htensor.npy │ │ ├── lih_2.5_pno_integrals.out │ │ ├── lih_2.5_pnoinfo.txt │ │ ├── lih_2.75_custom.hdf5 │ │ ├── lih_2.75_gtensor.npy │ │ ├── lih_2.75_htensor.npy │ │ ├── lih_2.75_pno_integrals.out │ │ ├── lih_2.75_pnoinfo.txt │ │ ├── lih_3.0_custom.hdf5 │ │ ├── lih_3.0_gtensor.npy │ │ ├── lih_3.0_htensor.npy │ │ ├── lih_3.0_pno_integrals.out │ │ ├── lih_3.0_pnoinfo.txt │ │ ├── lih_3.25_custom.hdf5 │ │ ├── lih_3.25_gtensor.npy │ │ ├── lih_3.25_htensor.npy │ │ ├── lih_3.25_pno_integrals.out │ │ ├── lih_3.25_pnoinfo.txt │ │ ├── lih_3.5_custom.hdf5 │ │ ├── lih_3.5_gtensor.npy │ │ ├── lih_3.5_htensor.npy │ │ ├── lih_3.5_pno_integrals.out │ │ ├── lih_3.5_pnoinfo.txt │ │ ├── lih_3.75_custom.hdf5 │ │ ├── lih_3.75_gtensor.npy │ │ ├── lih_3.75_htensor.npy │ │ ├── lih_3.75_pno_integrals.out │ │ ├── lih_3.75_pnoinfo.txt │ │ ├── lih_4.0_custom.hdf5 │ │ ├── lih_4.0_gtensor.npy │ │ ├── lih_4.0_htensor.npy │ │ ├── lih_4.0_pno_integrals.out │ │ ├── lih_4.0_pnoinfo.txt │ │ ├── lih_4.25_custom.hdf5 │ │ ├── lih_4.25_gtensor.npy │ │ ├── lih_4.25_htensor.npy │ │ ├── lih_4.25_pno_integrals.out │ │ ├── lih_4.25_pnoinfo.txt │ │ ├── lih_4.5_custom.hdf5 │ │ ├── lih_4.5_gtensor.npy │ │ ├── lih_4.5_htensor.npy │ │ ├── lih_4.5_pno_integrals.out │ │ ├── lih_4.5_pnoinfo.txt │ │ ├── lih_4.75_custom.hdf5 │ │ ├── lih_4.75_gtensor.npy │ │ ├── lih_4.75_htensor.npy │ │ ├── lih_4.75_pno_integrals.out │ │ ├── lih_4.75_pnoinfo.txt │ │ ├── lih_5.0_custom.hdf5 │ │ ├── lih_5.0_gtensor.npy │ │ ├── lih_5.0_htensor.npy │ │ ├── lih_5.0_pno_integrals.out │ │ ├── lih_5.0_pnoinfo.txt │ │ ├── lih_5.25_custom.hdf5 │ │ ├── lih_5.25_gtensor.npy │ │ ├── lih_5.25_htensor.npy │ │ ├── lih_5.25_pno_integrals.out │ │ ├── lih_5.25_pnoinfo.txt │ │ ├── n2_0.75_custom.hdf5 │ │ ├── n2_0.75_gtensor.npy │ │ ├── n2_0.75_htensor.npy │ │ ├── n2_0.75_pnoinfo.txt │ │ ├── n2_0.8_custom.hdf5 │ │ ├── n2_0.8_gtensor.npy │ │ ├── n2_0.8_htensor.npy │ │ ├── n2_0.8_pnoinfo.txt │ │ ├── n2_0.9_custom.hdf5 │ │ ├── n2_0.9_gtensor.npy │ │ ├── n2_0.9_htensor.npy │ │ ├── n2_0.9_pnoinfo.txt │ │ ├── n2_1.00_gtensor.npy │ │ ├── n2_1.0_custom.hdf5 │ │ ├── n2_1.0_gtensor.npy │ │ ├── n2_1.0_htensor.npy │ │ ├── n2_1.0_pnoinfo.txt │ │ ├── n2_1.1_custom.hdf5 │ │ ├── n2_1.1_gtensor.npy │ │ ├── n2_1.1_htensor.npy │ │ ├── n2_1.1_pnoinfo.txt │ │ ├── n2_1.25_custom.hdf5 │ │ ├── n2_1.25_gtensor.npy │ │ ├── n2_1.25_htensor.npy │ │ ├── n2_1.25_pnoinfo.txt │ │ ├── n2_1.2_custom.hdf5 │ │ ├── n2_1.2_gtensor.npy │ │ ├── n2_1.2_htensor.npy │ │ ├── n2_1.2_pnoinfo.txt │ │ ├── n2_1.3_custom.hdf5 │ │ ├── n2_1.3_gtensor.npy │ │ ├── n2_1.3_htensor.npy │ │ ├── n2_1.3_pnoinfo.txt │ │ ├── n2_1.4_custom.hdf5 │ │ ├── n2_1.4_gtensor.npy │ │ ├── n2_1.4_htensor.npy │ │ ├── n2_1.4_pnoinfo.txt │ │ ├── n2_1.5_custom.hdf5 │ │ ├── n2_1.5_gtensor.npy │ │ ├── n2_1.5_htensor.npy │ │ ├── n2_1.5_pnoinfo.txt │ │ ├── n2_1.75_custom.hdf5 │ │ ├── n2_1.75_gtensor.npy │ │ ├── n2_1.75_htensor.npy │ │ ├── n2_1.75_pnoinfo.txt │ │ ├── n2_2.0_custom.hdf5 │ │ ├── n2_2.0_gtensor.npy │ │ ├── n2_2.0_htensor.npy │ │ ├── n2_2.0_pnoinfo.txt │ │ ├── n2_2.25_custom.hdf5 │ │ ├── n2_2.25_gtensor.npy │ │ ├── n2_2.25_htensor.npy │ │ ├── n2_2.25_pnoinfo.txt │ │ ├── n2_2.5_custom.hdf5 │ │ ├── n2_2.5_gtensor.npy │ │ ├── n2_2.5_htensor.npy │ │ ├── n2_2.5_pnoinfo.txt │ │ ├── n2_2.75_custom.hdf5 │ │ ├── n2_2.75_gtensor.npy │ │ ├── n2_2.75_htensor.npy │ │ ├── n2_2.75_pnoinfo.txt │ │ ├── n2_3.0_custom.hdf5 │ │ ├── n2_3.0_gtensor.npy │ │ ├── n2_3.0_htensor.npy │ │ ├── n2_3.0_pnoinfo.txt │ │ ├── n2_3.25_gtensor.npy │ │ ├── timer.dat │ │ └── tst.py │ ├── benzene.xyz │ ├── benzene_sto-3g.hdf5 │ ├── benzene_sto-3g_detci.out │ ├── benzene_sto-3g_fci.out │ ├── benzene_sto-3g_hf.out │ ├── benzene_sto-3g_mp2.out │ ├── ex_solver_cartoon-1.png │ └── h2_pnos │ │ ├── h2_0.5_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_0.6_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_0.7_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_0.8_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_0.9_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_1.0_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_1.1_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_1.2_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_1.3_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_1.4_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_2.0_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ ├── h2_3.0_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy │ │ └── h2_4.0_4so │ │ ├── one_body_integrals.npy │ │ └── two_body_integrals.npy └── pics │ ├── adaptive_general.png │ ├── beh2_spa+gas.png │ ├── beh2_spa.png │ ├── electron_pair_circuit.png │ ├── f12ad.png │ ├── h4_graph_1.png │ ├── h4_graph_2.png │ ├── h4_orbital_guess.png │ ├── h4_orbital_result.png │ ├── h4_orbitals_2.png │ ├── madness_interface.png │ └── overview_cartoon.png ├── other ├── BasicQuantumAlgorithms.ipynb ├── General_Function_Generator_1D.ipynb ├── General_Function_Generator_2D.ipynb ├── OptimizeDistributions.ipynb ├── PHILTER.ipynb ├── PyTorchInterface.ipynb ├── PyZXwithTequila.ipynb ├── QTensorImplementationNotes.ipynb ├── QuantumAmplitudeAmplification.ipynb ├── QuantumCalculator.ipynb ├── QuantumFourierTransformation.ipynb ├── QuantumPhaseEstimation.ipynb ├── Quanv_Neural_Net │ ├── Filters.png │ ├── Our_approach.jpg │ ├── Plots.png │ └── Quantum_circuit.jpg ├── QuanvolutionalNeuralNet.ipynb ├── StatePreparationTutorial.ipynb ├── TensorFlowInterface.ipynb └── pics │ ├── PHILTER Diagram.png │ ├── QAA Diagram.png │ ├── QAA Grover Example.png │ ├── QFT Circuit.png │ ├── QFT Computational Basis.png │ ├── QFT Fourier Basis.png │ ├── QPE Proabablity Plot.png │ ├── QPE Schematic.png │ ├── QPE Steps.png │ ├── Quantum Amplitude Amplification.png │ ├── Quantum Computional Basis.png │ ├── Quantum Fourier Basis.png │ ├── S_D Gate.png │ └── T Gate Example.png ├── pics ├── overlap_circuit.png └── qtensor.png └── research ├── SingleQubitClassifier.ipynb ├── generalized-adapt ├── AdaptiveSolver.ipynb ├── README.md └── adaptive_general.png ├── optimized-measurements ├── FermionicMethods.ipynb ├── FluidFermionicFragments.png ├── Ghost.png ├── MeasurementGroups.ipynb ├── QubitMethods.ipynb └── README.md ├── robustness-intervals ├── README.md └── RobustnessIntervals.ipynb └── trotter_error ├── .ipynb_checkpoints └── Analysis_Trotter-checkpoint.ipynb ├── Analysis_Trotter.ipynb ├── Frag_Lib ├── FC-LF │ ├── h2_FC-LFFiltFrags │ └── lih_FC-LFFiltFrags ├── FC-SI │ ├── h2_FC-SIFiltFrags │ ├── h2_FC-SIFrags │ └── lih_FC-SIFiltFrags ├── FRO │ ├── h2_FROFiltFrags │ ├── h2_FROFrags │ └── lih_FROFiltFrags ├── GFRO │ ├── h2_GFROFiltFrags │ ├── h2_GFROFrags │ └── lih_GFROFiltFrags ├── GFROLCU │ ├── h2_GFROLCUFiltFrags │ ├── h2_GFROLCUFrags │ └── lih_GFROLCUFiltFrags ├── LR-LCU │ ├── h2_LR-LCUFiltFrags │ ├── h2_LR-LCUFrags │ └── lih_LR-LCUFiltFrags ├── LR │ ├── h2_LRFiltFrags │ ├── h2_LRFrags │ └── lih_LRFiltFrags └── SD-GFRO │ ├── h2_SD-GFROFiltFrags │ ├── h2_SD-GFROFrags │ └── lih_SD-GFROFiltFrags ├── h2_sto3g.hdf5 ├── h4_sto3g.hdf5 └── ham_lib ├── beh2_fer.bin ├── h2_fer.bin ├── h2o_fer.bin ├── lih_fer.bin └── nh3_fer.bin /README.md: -------------------------------------------------------------------------------- 1 | # tequila-tutorials 2 | This repository functions as a tutorial collection for tequila. 3 | Feel free to contribute your own! (see below) 4 | 5 | Check out this small overview to get a glimpse on [what tequila is,](https://kottmanj.github.io/tequila-in-a-nutshell/#/) 6 | or, get an overview through different slides and recordings of talks on different level of detail: See [here](https://kottmanj.github.io/talks_and_material/). 7 | Find the original tequila codebase [here](https://github.com/tequilahub/tequila). 8 | 9 | It's recommended to start with [BasicUsage](BasicUsage.ipynb) and take a look at [FAQ](FAQ.ipynb). 10 | 11 | The other tutorials are sorted into different directories depending on what they represent: 12 | 13 | 1. Main Directory: Basic Usage and Data Structures 14 | - [BasicUsage](BasicUsage.ipynb): How to use tequila (QCircuits, Hamiltonian, Objective, grad) 15 | - [QTensor](QTensor.ipynb): Tutorial on the QTensor class (works like numpy.ndarray just with tequila Objectives) 16 | - [BraKet](BraketTutorial.ipynb): Tutorial on the BraKet class (automatically decomposes into a tq.Objective) 17 | - [CircuitCompiler](CircuitCompiler.ipynb): Brief Overview on how gate compilation works 18 | - [Optimizers](Optimizers.ipynb): Tutorial on supported optimizers (in-build, scipy, gpyopy) 19 | - [OpenQASMConversion](OpenQasmConversion.ipynb): Interface with OpenQASM 2 20 | - [NoisySimulation](NoisySimulation): Tutorial on how to add noise instruction to simulations 21 | - [FAQ](FAQ.ipynb): Some frequently asked questions (cross-compiling, ibmq, ...) 22 | 23 | 2. [Chemistry](chemistry) Directory: Tutorials on the supported chemistry modules (pyscf, psi4, madness) and applications 24 | 3. [Research](research) Directory: Tutorial collection on published research projects with tequila 25 | 4. [Other](other) Directory: Other features, applications, examples 26 | 27 | 28 | # Install tequila 29 | Easiest is to pip install from github: 30 | ```bash 31 | pip install git+https://github.com/aspuru-guzik-group/tequila.git 32 | ``` 33 | **Do not** install over PyPi (Minecraft lovers excluded) 34 | `pip install tequila` 35 | 36 | See the [main](https://github.com/tequilahub/tequila) repository for information. 37 | 38 | # Research projects with example code: 39 | See the [main](https://github.com/tequilahub/tequila) repo for an extensive list. 40 | 41 | Let us know, if you want your research project and/or tutorial to be included in this list! 42 | 43 | # How to add your own tutorial/demonstration 44 | If you want to make your own tutorial or write a small notebook highlighting some of your research with `tequila`, here is how it works: 45 | - Make a fork of this repository 46 | - Add your own tutorial/demonstration on your branch 47 | - Add your research article with or without link to your a possible tutorial/demonstration 48 | - Make a pull request to this repo's main branch 49 | 50 | # How to contribute to tequila's core library 51 | Similar procedure. Please check the [main](https://github.com/aspuru-guzik-group/tequila) reposiory. 52 | 53 | 54 | -------------------------------------------------------------------------------- /chemistry/README.md: -------------------------------------------------------------------------------- 1 | # Tequila Chemistry 2 | 3 | - [ChemistryModule](ChemistryModule.ipynb): create molecules, create UCC circuits, optimized gradients. [arxiv:2011.03057](https://arxiv.org/abs/2011.03057) 4 | - [MadnessInterface](MadnessInterface.ipynb): how to use the madness interface for basis-set-free orbtitals. arxiv:2008.02819](https://arxiv.org/abs/2008.02819) 5 | - [ReducedDensityMatrices](ReducedDensityMatrices.ipynb): how to compute 1- and 2-RDM with tequila. [arxiv:2011.03057](https://arxiv.org/abs/2011.03057) 6 | - [BasisSetFreeVQEExample](BasisSetFreeVQEExample.ipynb): explicit example on H2/MRA-PNO with pre-computed orbitals (no need to install madness). [arxiv:2008.02819](https://arxiv.org/abs/2008.02819) 7 | - [F12Correction](F12Correction.ipynb): tutorial on supported functionality in explicit correlation (needs special dependencies). [arxiv:2110.06812](https://arxiv.org/abs/2110.06812) 8 | - [SeparablePairAnsatz](SeparablePairAnsatz.ipynb): tutorial on the separable pair ansatz (SPA) in combination with basis-set-free orbitals (includes a small dataset of precomputed molecles). [arxiv:2105.03836](https://arxiv.org/abs/2105.03836) 9 | - [ExcitedStateVQE](ExcitedStateVQE.ipynb): example on an excited state calculation. [arxiv:2011.03057](https://arxiv.org/abs/2011.03057) and [arxiv:2011.05938](https://arxiv.org/abs/2011.05938) 10 | - [GraphBasedCircuitDesign](GraphBasedCircuitDesign.ipynb): Design quantum circuits from chemical graphs. [arxiv:2207.12421](https://arxiv.org/abs/2207.12421) 11 | 12 | ## Further Research Projects with chemistry application: 13 | - [Generalized-ADAPT](../research/generalized-adapt/): Enable excited state calculations and gate insertions on arbitrary positions. [arxiv:2011.05938](https://arxiv.org/abs/2011.05938) 14 | - [Meta-VQE](https://github.com/tequilahub/Meta-VQE) 15 | 16 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_0.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_0.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.0.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=4.49801 4 | occinfo=-4.59383,-0.522017,-0.522017,0.00528123,0.00528123 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.1.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.1_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.1_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.1_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.1_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.1_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.1_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.1_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=4.0891 4 | occinfo=-4.61246,-0.506325,-0.506325,0.00535667,0.00535667 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.25.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=3.59841 4 | occinfo=-4.64692,-0.484407,-0.484407,0.00612311,0.00612311 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.3.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.3_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.3_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.3_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.3_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.3_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.3_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.3_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=3.46 4 | occinfo=-4.65906,-0.47753,-0.47753,0.00658801,0.00658801 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.4.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.4_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.4_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.4_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.4_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.4_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.4_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.4_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=3.21286 4 | occinfo=-4.68338,-0.464358,-0.464358,0.00777005,0.00777005 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.5.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=2.99867 4 | occinfo=-4.70716,-0.451953,-0.451953,0.00920606,0.00920605 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.6_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.6_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.6_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.6_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.6_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=2.81125 4 | occinfo=-4.7299,-0.440284,-0.440284,0.0109676,0.0109676 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.75.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_1.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_1.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=2.57029 4 | occinfo=-4.76146,-0.424107,-0.424107,0.0141355,0.0141355 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.0.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=2.249 4 | occinfo=-4.80603,-0.400376,-0.400376,0.0212262,0.0212262 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.25.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.99911 4 | occinfo=-4.84084,-0.38021,-0.38021,0.0312853,0.0312853 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.3_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.3_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.5.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.7992 4 | occinfo=-4.8654,-0.363089,-0.363089,0.0453032,0.0453032 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.6.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=2.6 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 2.6 5 | H 0.0 0.0 -2.6 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.6_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.6_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.6_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.6_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.6_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.6_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.6_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.73 4 | occinfo=-4.87246,-0.356964,-0.356964,0.0524302,0.0524302 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.7.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=2.7 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 2.7 5 | H 0.0 0.0 -2.7 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.75.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.63564 4 | occinfo=-4.88021,-0.348483,-0.348483,0.0651094,0.0651094 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.7_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.7_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.7_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.7_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.7_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.7_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.7_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.66593 4 | occinfo=-4.878,-0.35122,-0.35122,0.0604954,0.0604954 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.8.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=2.8 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 2.8 5 | H 0.0 0.0 -2.8 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.8_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.8_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.8_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.8_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.8_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.8_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.8_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.60643 4 | occinfo=-4.88206,-0.345812,-0.345812,0.0698445,0.0698445 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.9.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=2.9 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 2.9 5 | H 0.0 0.0 -2.9 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.9_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.9_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.9_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.9_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.9_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_2.9_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_2.9_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.55104 4 | occinfo=-4.88414,-0.340762,-0.340763,0.0806061,0.0806061 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.0.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.49934 4 | occinfo=-4.88534,-0.336027,-0.336027,0.0930592,0.0930592 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.1.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.1 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.1 5 | H 0.0 0.0 -3.1 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.1_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.1_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.1_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.1_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.1_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.1_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.1_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.45097 4 | occinfo=-4.88512,-0.331571,-0.33157,0.106877,0.106877 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.2.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.2 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.2 5 | H 0.0 0.0 -3.2 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.25.xyz: -------------------------------------------------------------------------------- 1 | Be 0.0H 0.0H 0.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.384 4 | occinfo=-4.8821,-0.325358,-0.325358,0.132602,0.132602 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.2_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.2_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.2_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.2_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.2_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.2_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.2_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.40563 4 | occinfo=-4.88412,-0.327404,-0.327404,0.123241,0.12324 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.3.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.3 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.3 5 | H 0.0 0.0 -3.3 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.3_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.3_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.3_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.3_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.3_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.3_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.3_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.36303 4 | occinfo=-4.88152,-0.3235,-0.3235,0.141985,0.141985 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.4.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.4 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.4 5 | H 0.0 0.0 -3.4 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.4_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.4_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.4_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.4_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.4_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.4_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.4_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.32294 4 | occinfo=-4.87634,-0.319736,-0.319736,0.163592,0.163592 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.5.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.5 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.5 5 | H 0.0 0.0 -3.5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.28514 4 | occinfo=-4.87126,-0.316289,-0.316289,0.188589,0.188589 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.6.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.6 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.6 5 | H 0.0 0.0 -3.6 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.6_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.6_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.6_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.6_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.6_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.6_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.6_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.24945 4 | occinfo=-4.86532,-0.313066,-0.313066,0.216117,0.216117 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.7.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.7 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.7 5 | H 0.0 0.0 -3.7 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.75.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.75 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.75 5 | H 0.0 0.0 -3.75 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.19947 4 | occinfo=-4.85421,-0.308579,-0.308579,0.264467,0.264467 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.7_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.7_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.7_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.7_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.7_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.7_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.7_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.21568 4 | occinfo=-4.85869,-0.310055,-0.310055,0.247197,0.247197 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.8.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.8 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.8 5 | H 0.0 0.0 -3.8 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.8_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.8_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.8_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.8_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.8_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.8_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.8_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.18369 4 | occinfo=-4.85165,-0.307289,-0.307289,0.28166,0.28166 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.9.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=3.9 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 3.9 5 | H 0.0 0.0 -3.9 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.9_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.9_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.9_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.9_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.9_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_3.9_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_3.9_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.15333 4 | occinfo=-4.84277,-0.30462,-0.30462,0.31893,0.31893 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.0.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=4.0 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 4.0 5 | H 0.0 0.0 -4.0 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=1.1245 4 | occinfo=-4.8349,-0.302229,-0.302229,0.359193,0.359193 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.25.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=4.25 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 4.25 5 | H 0.0 0.0 -4.25 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,2.2,1.1 3 | nuclear_repulsion=1.05835 4 | occinfo=-4.81561,-0.297069,-0.297069,0.467153,0.467152 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.5.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | BeH2 with R=4.5 3 | Be 0.0 0.0 0.0 4 | H 0.0 0.0 4.5 5 | H 0.0 0.0 -4.5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=0.999557 4 | occinfo=-4.79774,-0.292894,-0.292894,0.583032,0.583032 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/beh2_4.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/beh2_4.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,1.1,2.2 3 | nuclear_repulsion=0.946949 4 | occinfo=-4.78196,-0.289561,-0.289561,0.700958,0.700957 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.5.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 0.500000000000 5 | H 0.000000000000 0.433012701892 -0.250000000000 6 | H 0.000000000000 -0.433012701892 -0.250000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,3.3,2.2,1.1 3 | nuclear_repulsion=17.7084 4 | occinfo=-7.60401,-0.77225,-0.77225,-0.772257,0.00394195,0.00394183,0.00394183 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.6.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 0.600000000000 5 | H 0.000000000000 0.519615242271 -0.300000000000 6 | H 0.000000000000 -0.519615242271 -0.300000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.6_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.6_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.6_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.6_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.6_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.6_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.6_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,3.3,1.1,2.2 3 | nuclear_repulsion=14.757 4 | occinfo=-7.46481,-0.734169,-0.734169,-0.734152,0.00396355,0.00396336,0.00396336 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.75.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 0.750000000000 5 | H 0.000000000000 0.649519052838 -0.375000000000 6 | H 0.000000000000 -0.649519052838 -0.375000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,1.1,2.2,3.3 3 | nuclear_repulsion=11.8056 4 | occinfo=-7.42745,-0.684914,-0.684914,-0.684917,0.00386594,0.00386594,0.00386591 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.9.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 0.900000000000 5 | H 0.000000000000 0.779422863406 -0.450000000000 6 | H 0.000000000000 -0.779422863406 -0.450000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.9_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.9_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.9_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.9_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.9_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_0.9_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_0.9_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,2.2,1.1,3.3 3 | nuclear_repulsion=9.83802 4 | occinfo=-7.46825,-0.64214,-0.642134,-0.64214,0.00372639,0.00372624,0.00372624 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.0.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 1.000000000000 5 | H 0.000000000000 0.866025403784 -0.500000000000 6 | H 0.000000000000 -0.866025403784 -0.500000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,1.1,3.3,2.2 3 | nuclear_repulsion=8.85422 4 | occinfo=-7.50936,-0.616538,-0.616529,-0.616538,0.00407554,0.00407554,0.00407553 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.1.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 1.100000000000 5 | H 0.000000000000 0.952627944163 -0.550000000000 6 | H 0.000000000000 -0.952627944163 -0.550000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.1_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.1_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.1_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.1_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.1_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.1_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.1_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,1.1,3.3,2.2 3 | nuclear_repulsion=8.04929 4 | occinfo=-7.55303,-0.593048,-0.59304,-0.593048,0.00515188,0.00515188,0.0051515 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.25.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 1.250000000000 5 | H 0.000000000000 1.082531754731 -0.625000000000 6 | H 0.000000000000 -1.082531754731 -0.625000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,1.1,3.3,2.2 3 | nuclear_repulsion=7.08338 4 | occinfo=-7.61626,-0.561352,-0.561321,-0.561352,0.00723563,0.00723563,0.00723563 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.5.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 1.500000000000 5 | H 0.000000000000 1.299038105677 -0.750000000000 6 | H 0.000000000000 -1.299038105677 -0.750000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,2.2,1.1,3.3 3 | nuclear_repulsion=5.90281 4 | occinfo=-7.70463,-0.516757,-0.516768,-0.516757,0.0122938,0.0122931,0.0122931 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.75.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 1.750000000000 5 | H 0.000000000000 1.515544456623 -0.875000000000 6 | H 0.000000000000 -1.515544456623 -0.875000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_1.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_1.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,3.3,1.1,2.2 3 | nuclear_repulsion=5.05955 4 | occinfo=-7.76999,-0.48109,-0.481061,-0.48109,0.0198011,0.0198011,0.0197992 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.0.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 2.000000000000 5 | H 0.000000000000 1.732050807569 -1.000000000000 6 | H 0.000000000000 -1.732050807569 -1.000000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,2.2,3.3,1.1 3 | nuclear_repulsion=4.42711 4 | occinfo=-7.81169,-0.452711,-0.452727,-0.452711,0.0300731,0.0300703,0.0300703 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.25.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 2.250000000000 5 | H 0.000000000000 1.948557158515 -1.125000000000 6 | H 0.000000000000 -1.948557158515 -1.125000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,3.3,1.1,2.2 3 | nuclear_repulsion=3.93521 4 | occinfo=-7.83619,-0.431225,-0.431196,-0.431225,0.0423549,0.0423549,0.0423512 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.5.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 2.500000000000 5 | H 0.000000000000 2.165063509461 -1.250000000000 6 | H 0.000000000000 -2.165063509461 -1.250000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,3.3,1.1,2.2 3 | nuclear_repulsion=3.54169 4 | occinfo=-7.8504,-0.41641,-0.41645,-0.41641,0.0543881,0.0543881,0.0543855 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.75.xyz: -------------------------------------------------------------------------------- 1 | 4 2 | 3 | B 0.000000000000 0.000000000000 0.000000000000 4 | H 0.000000000000 0.000000000000 2.750000000000 5 | H 0.000000000000 2.381569860407 -1.375000000000 6 | H 0.000000000000 -2.381569860407 -1.375000000000 7 | 8 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_2.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_2.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,2.2,1.1,3.3 3 | nuclear_repulsion=3.21972 4 | occinfo=-7.86194,-0.407896,-0.407878,-0.407896,0.0640029,0.0639902,0.0639902 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_3.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_3.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_3.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_3.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_3.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,2.2,3.3,1.1 3 | nuclear_repulsion=2.95141 4 | occinfo=-7.87593,-0.40426,-0.404265,-0.40426,0.0711665,0.0711639,0.0711639 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_3.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_3.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_3.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/bh3_3.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/bh3_3.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,3.3,1.1,2.2 3 | nuclear_repulsion=2.72438 4 | occinfo=-7.89311,-0.40338,-0.40338,-0.403324,0.0762055,0.0761656,0.0761656 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/format.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | 3 | for i in $(ls) ; do 4 | echo $i 5 | d=$(echo $i | cut -d '(' -f 2 | cut -d ')' -f 1) 6 | x=$(echo $i | cut -d '_' -f 2 ) 7 | name="bh3_${d}_${x}" 8 | mv $i $name 9 | done 10 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=1.05835 4 | occinfo=-0.682219,0.00491876 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.6_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.6_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.6_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.6_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.6_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.6_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.6_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.881962 4 | occinfo=-0.64244,0.00636568 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.70557 4 | occinfo=-0.591783,0.0091988 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.7_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.7_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.7_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.7_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.7_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.7_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.7_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.755967 4 | occinfo=-0.607586,0.00815766 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.8_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.8_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.8_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.8_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.8_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.8_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.8_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.661472 4 | occinfo=-0.57701,0.0103447 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.9_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.9_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.9_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.9_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.9_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_0.9_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_0.9_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.587975 4 | occinfo=-0.55011,0.0129874 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.529177 4 | occinfo=-0.526354,0.0161523 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.423342 4 | occinfo=-0.477772,0.0267689 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.352785 4 | occinfo=-0.440753,0.0425791 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_1.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_1.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.302387 4 | occinfo=-0.411923,0.0652264 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.264589 4 | occinfo=-0.389041,0.0966913 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.23519 4 | occinfo=-0.370555,0.139108 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.211671 4 | occinfo=-0.35536,0.194572 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/h2_2.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/h2_2.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,0.0 3 | nuclear_repulsion=0.192428 4 | occinfo=-0.342747,0.265286 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_0.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_0.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_0.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_0.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_0.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_0.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_0.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=3.17506 4 | occinfo=-2.79442,-0.322148,0.0140253 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_0.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_0.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_0.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_0.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_0.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_0.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_0.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=2.11671 4 | occinfo=-2.4711,-0.343741,0.011594 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=1.58753 4 | occinfo=-2.40987,-0.338286,0.0103705 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=1.27003 4 | occinfo=-2.41331,-0.325164,0.0100531 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.4_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.4_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.4_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.4_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.4_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.4_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.4_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=1.13395 4 | occinfo=-2.42467,-0.316123,0.0103342 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=1.05835 4 | occinfo=-2.43368,-0.309942,0.01075 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.6_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.6_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.6_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.6_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.6_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.6_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.6_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.992207 4 | occinfo=-2.44323,-0.303754,0.0113543 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.907161 4 | occinfo=-2.45789,-0.294637,0.0126024 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.7_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.7_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.7_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.7_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.7_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_1.7_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_1.7_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.933842 4 | occinfo=-2.45301,-0.297645,0.0121419 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.793766 4 | occinfo=-2.48182,-0.280202,0.0154912 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.70557 4 | occinfo=-2.50409,-0.266937,0.0191939 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.635013 4 | occinfo=-2.52407,-0.254913,0.0235758 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_2.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_2.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.577284 4 | occinfo=-2.5417,-0.244121,0.028606 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.529177 4 | occinfo=-2.55754,-0.234332,0.0343629 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.488471 4 | occinfo=-2.57125,-0.225571,0.0409983 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.45358 4 | occinfo=-2.58243,-0.218083,0.0485839 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_3.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_3.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.423342 4 | occinfo=-2.59216,-0.211331,0.0575475 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.396883 4 | occinfo=-2.60049,-0.205291,0.0681629 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.373537 4 | occinfo=-2.60718,-0.200015,0.0810431 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.352785 4 | occinfo=-2.6129,-0.19533,0.0974955 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_4.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_4.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.334217 4 | occinfo=-2.6176,-0.191116,0.117315 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_5.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_5.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_5.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_5.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_5.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_5.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_5.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.317506 4 | occinfo=-2.62047,-0.187816,0.141465 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_5.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_5.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_5.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_5.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_5.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/lih_5.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/lih_5.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,1.1 3 | nuclear_repulsion=0.302387 4 | occinfo=-2.62298,-0.184708,0.169564 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_0.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_0.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_0.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,5.5,6.6,3.3 3 | nuclear_repulsion=34.5729 4 | occinfo=-15.3978,-15.3978,-1.17874,-1.17874,-1.17874,-0.713105,-0.713105,0.00377893,0.00377893,0.00303872 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.8_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_0.8_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.8_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_0.8_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.8_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_0.8_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.8_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,5.5,6.6,3.3 3 | nuclear_repulsion=32.4121 4 | occinfo=-15.4262,-15.4262,-1.13458,-1.13458,-1.13458,-0.72221,-0.72221,0.00373437,0.00373437,0.0035501 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.9_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_0.9_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.9_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_0.9_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.9_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_0.9_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_0.9_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,2.2,4.4,3.3 3 | nuclear_repulsion=28.8108 4 | occinfo=-15.4884,-15.4884,-1.05056,-1.05056,-1.05056,-0.741026,-0.741026,0.0048477,0.00484769,0.00484769 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.00_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.00_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,2.2,4.4,5.5 3 | nuclear_repulsion=25.9297 4 | occinfo=-15.5472,-15.5472,-0.973535,-0.761194,-0.973535,-0.973535,-0.761194,0.00659334,0.00659334,0.00659334 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.1_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.1_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.1_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.1_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.1_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.1_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.1_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,4.4,2.2,5.5 3 | nuclear_repulsion=23.5724 4 | occinfo=-15.5988,-15.5988,-0.903936,-0.782495,-0.903936,-0.903936,-0.782495,0.00890779,0.00890779,0.00890774 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,5.5,2.2,6.6 3 | nuclear_repulsion=20.7437 4 | occinfo=-15.6607,-15.6607,-0.812582,-0.815916,-0.815916,-0.812581,-0.812593,0.0137681,0.013768,0.013768 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.2_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.2_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.2_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.2_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.2_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.2_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.2_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,5.5,4.4,2.2 3 | nuclear_repulsion=21.6081 4 | occinfo=-15.642,-15.642,-0.841369,-0.80463,-0.841369,-0.841358,-0.80463,0.011934,0.0119339,0.0119339 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.3_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.3_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.3_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.3_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.3_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.3_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.3_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,2.2,5.5,6.6 3 | nuclear_repulsion=19.9459 4 | occinfo=-15.6775,-15.6775,-0.785328,-0.827282,-0.827282,-0.78534,-0.785341,0.0158479,0.0158479,0.0158479 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.4_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.4_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.4_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.4_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.4_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.4_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.4_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,2.2,5.5,6.6 3 | nuclear_repulsion=18.5212 4 | occinfo=-15.7061,-15.7061,-0.735166,-0.849973,-0.849973,-0.735166,-0.735166,0.0208547,0.0208546,0.0208546 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,2.2,5.5,6.6 3 | nuclear_repulsion=17.2865 4 | occinfo=-15.7286,-15.7286,-0.690306,-0.872332,-0.872332,-0.690306,-0.690307,0.027122,0.0271217,0.0271216 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_1.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_1.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,6.6,5.5,2.2 3 | nuclear_repulsion=14.817 4 | occinfo=-15.7652,-15.7652,-0.598929,-0.924563,-0.924563,-0.598926,-0.598917,0.0506361,0.0506352,0.050634 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,4.4,6.6,5.5 3 | nuclear_repulsion=12.9648 4 | occinfo=-15.7829,-15.7829,-0.968172,-0.968173,-0.531954,-0.531955,-0.531955,0.0890975,0.0890967,0.0890956 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.25_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.25_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.25_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.25_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.25_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,4.4,5.5,6.6 3 | nuclear_repulsion=11.5243 4 | occinfo=-15.7898,-15.7898,-1.00239,-1.00239,-0.483202,-0.483203,-0.483203,0.147309,0.147308,0.147307 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.5_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.5_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.5_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.5_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.5_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.5_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.5_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,6.6,5.5,4.4 3 | nuclear_repulsion=10.3719 4 | occinfo=-15.7906,-15.7906,-1.02831,-1.02831,-0.447424,-0.447408,-0.447407,0.229099,0.229097,0.229077 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.75_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.75_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.75_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.75_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.75_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_2.75_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_2.75_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,5.5,6.6,4.4 3 | nuclear_repulsion=9.42898 4 | occinfo=-15.7884,-15.7884,-1.0475,-1.0475,-0.420702,-0.420696,-0.420696,0.336794,0.336794,0.336778 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_3.0_custom.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_3.0_custom.hdf5 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_3.0_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_3.0_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_3.0_htensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_3.0_htensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_3.0_pnoinfo.txt: -------------------------------------------------------------------------------- 1 | MADNESS MRA-PNO INFORMATION 2 | pairinfo=0,1,2,3,4,5,6,5.5,6.6,4.4 3 | nuclear_repulsion=8.64323 4 | occinfo=-15.7844,-15.7844,-1.0619,-1.06192,-0.400273,-0.40029,-0.40029,0.471616,0.471615,0.471533 -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/n2_3.25_gtensor.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/basis-set-free-molecules/n2_3.25_gtensor.npy -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/timer.dat: -------------------------------------------------------------------------------- 1 | 2 | Host: alandro 3 | 4 | Timers On : Wed Jun 15 05:56:41 2022 5 | Timers Off: Wed Jun 15 05:56:41 2022 6 | 7 | Wall Time: 0.42 seconds 8 | 9 | Time (seconds) 10 | Module User System Wall Calls 11 | 12 | -------------------------------------------------------------------------------------- 13 | 14 | ************************************************************************************** 15 | 16 | Host: alandro 17 | 18 | Timers On : Wed Jun 15 05:57:33 2022 19 | Timers Off: Wed Jun 15 05:57:34 2022 20 | 21 | Wall Time: 0.29 seconds 22 | 23 | Time (seconds) 24 | Module User System Wall Calls 25 | 26 | -------------------------------------------------------------------------------------- 27 | 28 | ************************************************************************************** 29 | 30 | Host: alandro 31 | 32 | Timers On : Wed Jun 15 05:58:01 2022 33 | Timers Off: Wed Jun 15 05:58:01 2022 34 | 35 | Wall Time: 0.30 seconds 36 | 37 | Time (seconds) 38 | Module User System Wall Calls 39 | 40 | -------------------------------------------------------------------------------------- 41 | 42 | ************************************************************************************** 43 | 44 | Host: alandro 45 | 46 | Timers On : Wed Jun 15 05:58:23 2022 47 | Timers Off: Wed Jun 15 05:58:24 2022 48 | 49 | Wall Time: 0.27 seconds 50 | 51 | Time (seconds) 52 | Module User System Wall Calls 53 | 54 | -------------------------------------------------------------------------------------- 55 | 56 | ************************************************************************************** 57 | 58 | Host: alandro 59 | 60 | Timers On : Wed Jun 15 05:59:30 2022 61 | Timers Off: Wed Jun 15 05:59:31 2022 62 | 63 | Wall Time: 0.28 seconds 64 | 65 | Time (seconds) 66 | Module User System Wall Calls 67 | 68 | -------------------------------------------------------------------------------------- 69 | 70 | ************************************************************************************** 71 | 72 | Host: alandro 73 | 74 | Timers On : Wed Jun 15 06:02:13 2022 75 | Timers Off: Wed Jun 15 06:02:13 2022 76 | 77 | Wall Time: 0.27 seconds 78 | 79 | Time (seconds) 80 | Module User System Wall Calls 81 | 82 | -------------------------------------------------------------------------------------- 83 | 84 | ************************************************************************************** 85 | -------------------------------------------------------------------------------- /chemistry/data/basis-set-free-molecules/tst.py: -------------------------------------------------------------------------------- 1 | import tequila as tq 2 | 3 | mol = tq.Molecule(name="beh2_1.0") 4 | print(mol.orbitals) 5 | for x in mol.orbitals: 6 | print(x) 7 | print(x.pair) 8 | 9 | lqm = mol.local_qubit_map() 10 | -------------------------------------------------------------------------------- /chemistry/data/benzene.xyz: -------------------------------------------------------------------------------- 1 | 12 2 | benzene CISD/3-21G equilibrium 3 | C 0.0000 1.4080 0.0000 4 | C 1.2193 0.7040 0.0000 5 | C 1.2193 -0.7040 0.0000 6 | C 0.0000 -1.4080 0.0000 7 | C -1.2193 -0.7040 0.0000 8 | C -1.2193 0.7040 0.0000 9 | H 0.0000 2.4980 0.0000 10 | H 2.1633 1.2490 0.0000 11 | H 2.1633 -1.2490 0.0000 12 | H 0.0000 -2.4980 0.0000 13 | H -2.1633 -1.2490 0.0000 14 | H -2.1633 1.2490 0.0000 15 | -------------------------------------------------------------------------------- /chemistry/data/benzene_sto-3g.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/benzene_sto-3g.hdf5 -------------------------------------------------------------------------------- /chemistry/data/benzene_sto-3g_detci.out: -------------------------------------------------------------------------------- 1 | 2 | Scratch directory: /tmp/ 3 | MINTS: Wrapper to libmints. 4 | by Justin Turney 5 | 6 | Calculation information: 7 | Number of threads: 1 8 | Number of atoms: 12 9 | Number of AO shells: 24 10 | Number of SO shells: 8 11 | Number of primitives: 72 12 | Number of atomic orbitals: 36 13 | Number of basis functions: 36 14 | 15 | Number of irreps: 8 16 | Integral cutoff 1.00e-12 17 | Number of functions per irrep: [ 9 6 1 2 1 2 9 6 ] 18 | 19 | OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals 20 | stored in file 35. 21 | 22 | Computing two-electron integrals...done 23 | Computed 34175 non-zero two-electron integrals. 24 | Stored in file 33. 25 | 26 | 27 | --------------------------------------------------------- 28 | Configuration Interaction 29 | (a 'D E T C I' module) 30 | 31 | C. David Sherrill, Daniel G. A. Smith, and 32 | Matt L. Leininger 33 | --------------------------------------------------------- 34 | 35 | 36 | ==> Parameters <== 37 | 38 | EX LEVEL = 2 H0 BLOCKSIZE = 1000 39 | VAL EX LEVEL = 0 H0 GUESS SIZE = 1000 40 | H0COUPLINGSIZE = 0 H0 COUPLING = NO 41 | MAXITER = 24 NUM PRINT = 20 42 | NUM ROOTS = 1 ICORE = 1 43 | PRINT LVL = 1 FCI = NO 44 | R CONV = 1.00e-04 MIXED = YES 45 | E CONV = 1.00e-06 MIXED4 = YES 46 | R4S = NO REPL OTF = NO 47 | DIAG METHOD = SEM FOLLOW ROOT = 0 48 | PRECONDITIONER = DAVIDSON UPDATE = DAVIDSON 49 | S = 0.0000 Ms0 = YES 50 | GUESS VECTOR = H0BLOCK OPENTYPE = NONE 51 | COLLAPSE SIZE = 1 HD AVG = EVANGELISTI 52 | MAX NUM VECS = 25 REF SYM = AUTO 53 | IOPEN = NO 54 | 55 | EX ALLOW = 1 1 56 | STATE AVERAGE = 0(1.00) 57 | 58 | ==> CI Orbital and Space information <== 59 | 60 | RAS1 LVL = 2 A RAS3 MAX = 2 61 | RAS1 MIN = 4 B RAS3 MAX = 2 62 | A RAS1 LVL = 2 RAS4 LVL = 6 63 | A RAS1 MIN = 1 A RAS4 MAX = 0 64 | A RAS1 MAX = 3 B RAS4 MAX = 0 65 | B RAS1 LVL = 2 RAS4 MAX = 0 66 | B RAS1 MIN = 1 A RAS34 MAX = 2 67 | B RAS1 MAX = 3 B RAS34 MAX = 2 68 | RAS3 LVL = 3 RAS34 MAX = 2 69 | RAS3 MAX = 2 70 | ------------------------------------------------------------------------------ 71 | Space Total Ag B1g B2g B3g Au B1u B2u B3u 72 | ------------------------------------------------------------------------------ 73 | Nso 36 9 6 1 2 1 2 9 6 74 | Nmo 36 9 6 1 2 1 2 9 6 75 | Ndocc 21 6 3 1 1 0 1 5 4 76 | Nsocc 0 0 0 0 0 0 0 0 0 77 | ------------------------------------------------------------------------------ 78 | CI Spaces 79 | ------------------------------------------------------------------------------ 80 | Dropped DOCC 18 6 3 0 0 0 0 5 4 81 | RAS1 3 0 0 1 1 0 1 0 0 82 | RAS2 0 0 0 0 0 0 0 0 0 83 | RAS3 3 0 0 0 1 1 1 0 0 84 | RAS4 0 0 0 0 0 0 0 0 0 85 | Active (total) 6 0 0 1 2 1 2 0 0 86 | Dropped UOCC 12 3 3 0 0 0 0 4 2 87 | ------------------------------------------------------------------------------ 88 | 89 | ==> Setting up CI strings <== 90 | 91 | There are 19 alpha and 19 beta strings 92 | The CI space requires 32 (3.20E+01) determinants and 9 blocks 93 | 94 | ==> Transforming CI integrals <== 95 | 96 | Presorting SO-basis two-electron integrals. 97 | Sorting File: SO Ints (nn|nn) nbuckets = 1 98 | Constructing frozen core operators 99 | Starting first half-transformation. 100 | Sorting half-transformed integrals. 101 | First half integral transformation complete. 102 | Starting second half-transformation. 103 | Two-electron integral transformation complete. 104 | 105 | ==> Starting CI iterations <== 106 | 107 | H0 Block Eigenvalue = -227.98666156 108 | 109 | Simultaneous Expansion Method (Block Davidson Method) 110 | Using 1 initial trial vectors 111 | 112 | Iter Root Total Energy Delta E C RMS 113 | 114 | @CI 0: 0 -227.986661558757 -6.3833E+00 1.8886E-13 115 | Warning: Norm of correction (root 0) is < 1.0E-13 116 | @CI 1: 0 -227.986661558757 0.0000E+00 1.5726E-13 c 117 | 118 | ==> Energetics <== 119 | 120 | SCF energy = -227.888607971500107 121 | Total CI energy = -227.986661558756509 122 | 123 | ==> DETCI root 0 information <== 124 | 125 | DETCI Root 0 energy = -227.986661558756509 126 | 127 | The 20 most important determinants: 128 | 129 | * 1 -0.930917 ( 4, 4) 1B2gX 1B3gX 1B1uX 130 | * 2 0.163165 ( 15, 15) 1B3gX 1B1uX 1AuX 131 | * 3 0.163133 ( 16, 16) 1B2gX 1B1uX 2B1uX 132 | * 4 0.104525 ( 10, 11) 1B2gA 1B3gB 1B1uX 1AuA 2B1uB 133 | * 5 0.104525 ( 11, 10) 1B2gB 1B3gA 1B1uX 1AuB 2B1uA 134 | * 6 -0.074937 ( 0, 1) 1B2gB 1B3gX 1B1uA 2B3gA 1AuB 135 | * 7 -0.074937 ( 1, 0) 1B2gA 1B3gX 1B1uB 2B3gB 1AuA 136 | * 8 -0.074933 ( 5, 6) 1B2gX 1B3gB 1B1uA 2B3gA 2B1uB 137 | * 9 -0.074933 ( 6, 5) 1B2gX 1B3gA 1B1uB 2B3gB 2B1uA 138 | * 10 0.073902 ( 4, 9) 1B2gA 1B3gA 1B1uX 1AuB 2B1uB 139 | * 11 0.073902 ( 9, 4) 1B2gB 1B3gB 1B1uX 1AuA 2B1uA 140 | * 12 -0.052500 ( 14, 16) 1B2gX 1B3gA 1B1uB 2B3gA 2B1uB 141 | * 13 -0.052500 ( 16, 14) 1B2gX 1B3gB 1B1uA 2B3gB 2B1uA 142 | * 14 -0.052500 ( 14, 15) 1B2gA 1B3gX 1B1uB 2B3gA 1AuB 143 | * 15 -0.052500 ( 15, 14) 1B2gB 1B3gX 1B1uA 2B3gB 1AuA 144 | * 16 0.050194 ( 14, 14) 1B2gX 1B3gX 2B3gX 145 | * 17 0.040460 ( 6, 6) 1B2gX 1B3gX 2B1uX 146 | * 18 0.040456 ( 1, 1) 1B2gX 1B3gX 1AuX 147 | * 19 0.036380 ( 5, 5) 1B2gX 1B1uX 2B3gX 148 | * 20 0.036377 ( 0, 0) 1B3gX 1B1uX 2B3gX 149 | 150 | "A good bug is a dead bug" 151 | 152 | - Starship Troopers 153 | 154 | "I didn't write FORTRAN. That's the problem." 155 | 156 | - Edward Valeev 157 | -------------------------------------------------------------------------------- /chemistry/data/benzene_sto-3g_fci.out: -------------------------------------------------------------------------------- 1 | 2 | Scratch directory: /tmp/ 3 | MINTS: Wrapper to libmints. 4 | by Justin Turney 5 | 6 | Calculation information: 7 | Number of threads: 1 8 | Number of atoms: 12 9 | Number of AO shells: 24 10 | Number of SO shells: 8 11 | Number of primitives: 72 12 | Number of atomic orbitals: 36 13 | Number of basis functions: 36 14 | 15 | Number of irreps: 8 16 | Integral cutoff 1.00e-12 17 | Number of functions per irrep: [ 9 6 1 2 1 2 9 6 ] 18 | 19 | OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals 20 | stored in file 35. 21 | 22 | Computing two-electron integrals...done 23 | Computed 34175 non-zero two-electron integrals. 24 | Stored in file 33. 25 | 26 | 27 | --------------------------------------------------------- 28 | Configuration Interaction 29 | (a 'D E T C I' module) 30 | 31 | C. David Sherrill, Daniel G. A. Smith, and 32 | Matt L. Leininger 33 | --------------------------------------------------------- 34 | 35 | 36 | ==> Parameters <== 37 | 38 | EX LEVEL = 6 H0 BLOCKSIZE = 1000 39 | VAL EX LEVEL = 0 H0 GUESS SIZE = 1000 40 | H0COUPLINGSIZE = 0 H0 COUPLING = NO 41 | MAXITER = 24 NUM PRINT = 20 42 | NUM ROOTS = 1 ICORE = 1 43 | PRINT LVL = 1 FCI = YES 44 | R CONV = 1.00e-04 MIXED = YES 45 | E CONV = 1.00e-06 MIXED4 = YES 46 | R4S = NO REPL OTF = NO 47 | DIAG METHOD = SEM FOLLOW ROOT = 0 48 | PRECONDITIONER = DAVIDSON UPDATE = DAVIDSON 49 | S = 0.0000 Ms0 = YES 50 | GUESS VECTOR = H0BLOCK OPENTYPE = NONE 51 | COLLAPSE SIZE = 1 HD AVG = EVANGELISTI 52 | MAX NUM VECS = 25 REF SYM = AUTO 53 | IOPEN = NO 54 | 55 | EX ALLOW = 1 1 1 1 1 1 56 | STATE AVERAGE = 0(1.00) 57 | 58 | ==> CI Orbital and Space information <== 59 | 60 | ------------------------------------------------------------------------------ 61 | Space Total Ag B1g B2g B3g Au B1u B2u B3u 62 | ------------------------------------------------------------------------------ 63 | Nso 36 9 6 1 2 1 2 9 6 64 | Nmo 36 9 6 1 2 1 2 9 6 65 | Ndocc 21 6 3 1 1 0 1 5 4 66 | Nsocc 0 0 0 0 0 0 0 0 0 67 | ------------------------------------------------------------------------------ 68 | CI Spaces 69 | ------------------------------------------------------------------------------ 70 | Dropped DOCC 18 6 3 0 0 0 0 5 4 71 | Active 6 0 0 1 2 1 2 0 0 72 | Dropped UOCC 12 3 3 0 0 0 0 4 2 73 | ------------------------------------------------------------------------------ 74 | 75 | ==> Setting up CI strings <== 76 | 77 | There are 20 alpha and 20 beta strings 78 | The CI space requires 104 (1.04E+02) determinants and 4 blocks 79 | 80 | ==> Transforming CI integrals <== 81 | 82 | Presorting SO-basis two-electron integrals. 83 | Sorting File: SO Ints (nn|nn) nbuckets = 1 84 | Constructing frozen core operators 85 | Starting first half-transformation. 86 | Sorting half-transformed integrals. 87 | First half integral transformation complete. 88 | Starting second half-transformation. 89 | Two-electron integral transformation complete. 90 | 91 | ==> Starting CI iterations <== 92 | 93 | H0 Block Eigenvalue = -227.99711195 94 | 95 | Simultaneous Expansion Method (Block Davidson Method) 96 | Using 1 initial trial vectors 97 | 98 | Iter Root Total Energy Delta E C RMS 99 | 100 | @CI 0: 0 -227.997111948996 -6.3938E+00 2.7883E-13 101 | Warning: Norm of correction (root 0) is < 1.0E-13 102 | @CI 1: 0 -227.997111948996 0.0000E+00 1.4265E-13 c 103 | 104 | ==> Energetics <== 105 | 106 | SCF energy = -227.888607971500107 107 | Total CI energy = -227.997111948996150 108 | 109 | ==> FCI root 0 information <== 110 | 111 | FCI Root 0 energy = -227.997111948996150 112 | 113 | The 20 most important determinants: 114 | 115 | * 1 0.912523 ( 4, 4) 1B2gX 1B3gX 1B1uX 116 | * 2 -0.177001 ( 15, 15) 1B3gX 1B1uX 1AuX 117 | * 3 -0.176966 ( 17, 17) 1B2gX 1B1uX 2B1uX 118 | * 4 -0.118060 ( 10, 11) 1B2gA 1B3gB 1B1uX 1AuA 2B1uB 119 | * 5 -0.118060 ( 11, 10) 1B2gB 1B3gA 1B1uX 1AuB 2B1uA 120 | * 6 -0.083989 ( 4, 9) 1B2gA 1B3gA 1B1uX 1AuB 2B1uB 121 | * 7 -0.083989 ( 9, 4) 1B2gB 1B3gB 1B1uX 1AuA 2B1uA 122 | * 8 0.079549 ( 0, 1) 1B2gB 1B3gX 1B1uA 2B3gA 1AuB 123 | * 9 0.079549 ( 1, 0) 1B2gA 1B3gX 1B1uB 2B3gB 1AuA 124 | * 10 0.079545 ( 5, 7) 1B2gX 1B3gB 1B1uA 2B3gA 2B1uB 125 | * 11 0.079545 ( 7, 5) 1B2gX 1B3gA 1B1uB 2B3gB 2B1uA 126 | * 12 0.057216 ( 14, 17) 1B2gX 1B3gA 1B1uB 2B3gA 2B1uB 127 | * 13 0.057216 ( 17, 14) 1B2gX 1B3gB 1B1uA 2B3gB 2B1uA 128 | * 14 0.057216 ( 14, 15) 1B2gA 1B3gX 1B1uB 2B3gA 1AuB 129 | * 15 0.057216 ( 15, 14) 1B2gB 1B3gX 1B1uA 2B3gB 1AuA 130 | * 16 -0.049742 ( 14, 14) 1B2gX 1B3gX 2B3gX 131 | * 17 -0.044961 ( 7, 7) 1B2gX 1B3gX 2B1uX 132 | * 18 -0.044956 ( 1, 1) 1B2gX 1B3gX 1AuX 133 | * 19 0.042285 ( 9, 9) 1B1uX 1AuX 2B1uX 134 | * 20 -0.040461 ( 5, 5) 1B2gX 1B1uX 2B3gX 135 | 136 | "A good bug is a dead bug" 137 | 138 | - Starship Troopers 139 | 140 | "I didn't write FORTRAN. That's the problem." 141 | 142 | - Edward Valeev 143 | -------------------------------------------------------------------------------- /chemistry/data/benzene_sto-3g_mp2.out: -------------------------------------------------------------------------------- 1 | 2 | Scratch directory: /tmp/ 3 | SCF Algorithm Type (re)set to DF. 4 | 5 | *** tstart() called on alandro 6 | *** at Thu Jul 28 10:25:32 2022 7 | 8 | 9 | //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// 10 | // DFMP2 // 11 | //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= 14 | 15 | Name: (STO-3G AUX) 16 | Role: RIFIT 17 | Keyword: DF_BASIS_MP2 18 | atoms 1-6 entry C line 153 file /home/jsk/anaconda3/envs/tq-psi4-3.9/share/psi4/basis/def2-svp-ri.gbs 19 | atoms 7-12 entry H line 22 file /home/jsk/anaconda3/envs/tq-psi4-3.9/share/psi4/basis/def2-svp-ri.gbs 20 | 21 | -------------------------------------------------------- 22 | DF-MP2 23 | 2nd-Order Density-Fitted Moller-Plesset Theory 24 | RMP2 Wavefunction, 1 Threads 25 | 26 | Rob Parrish, Justin Turney, Andy Simmonett, 27 | Ed Hohenstein, and C. David Sherrill 28 | -------------------------------------------------------- 29 | 30 | => Auxiliary Basis Set <= 31 | 32 | Basis Set: (STO-3G AUX) 33 | Blend: DEF2-SVP-RI 34 | Number of shells: 132 35 | Number of basis functions: 372 36 | Number of Cartesian functions: 420 37 | Spherical Harmonics?: true 38 | Max angular momentum: 3 39 | 40 | -------------------------------------------------------- 41 | NBF = 36, NAUX = 372 42 | -------------------------------------------------------- 43 | CLASS FOCC OCC AOCC AVIR VIR FVIR 44 | PAIRS 18 21 3 3 15 12 45 | -------------------------------------------------------- 46 | 47 | ----------------------------------------------------------- 48 | ==================> DF-MP2 Energies <==================== 49 | ----------------------------------------------------------- 50 | Reference Energy = -227.8886079715000790 [Eh] 51 | Singles Energy = -0.0000000000000000 [Eh] 52 | Same-Spin Energy = -0.0076561361046664 [Eh] 53 | Opposite-Spin Energy = -0.0512295425416373 [Eh] 54 | Correlation Energy = -0.0588856786463037 [Eh] 55 | Total Energy = -227.9474936501463844 [Eh] 56 | ----------------------------------------------------------- 57 | ================> DF-SCS-MP2 Energies <================== 58 | ----------------------------------------------------------- 59 | SCS Same-Spin Scale = 0.3333333333333333 [-] 60 | SCS Opposite-Spin Scale = 1.2000000000000000 [-] 61 | SCS Same-Spin Energy = -0.0025520453682221 [Eh] 62 | SCS Opposite-Spin Energy = -0.0614754510499648 [Eh] 63 | SCS Correlation Energy = -0.0640274964181869 [Eh] 64 | SCS Total Energy = -227.9526354679182703 [Eh] 65 | ----------------------------------------------------------- 66 | 67 | 68 | *** tstop() called on alandro at Thu Jul 28 10:25:32 2022 69 | Module time: 70 | user time = 0.23 seconds = 0.00 minutes 71 | system time = 0.00 seconds = 0.00 minutes 72 | total time = 0 seconds = 0.00 minutes 73 | Total time: 74 | user time = 12.31 seconds = 0.21 minutes 75 | system time = 0.26 seconds = 0.00 minutes 76 | total time = 13 seconds = 0.22 minutes 77 | -------------------------------------------------------------------------------- /chemistry/data/ex_solver_cartoon-1.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/ex_solver_cartoon-1.png -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.5_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.5_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.5_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.5_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.6_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.6_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.6_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.6_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.7_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.7_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.7_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.7_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.8_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.8_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.8_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.8_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.9_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.9_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_0.9_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_0.9_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.0_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.0_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.0_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.0_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.1_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.1_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.1_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.1_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.2_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.2_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.2_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.2_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.3_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.3_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.3_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.3_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.4_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.4_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_1.4_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_1.4_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_2.0_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_2.0_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_2.0_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_2.0_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_3.0_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_3.0_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_3.0_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_3.0_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_4.0_4so/one_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_4.0_4so/one_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/data/h2_pnos/h2_4.0_4so/two_body_integrals.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/data/h2_pnos/h2_4.0_4so/two_body_integrals.npy -------------------------------------------------------------------------------- /chemistry/pics/adaptive_general.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/adaptive_general.png -------------------------------------------------------------------------------- /chemistry/pics/beh2_spa+gas.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/beh2_spa+gas.png -------------------------------------------------------------------------------- /chemistry/pics/beh2_spa.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/beh2_spa.png -------------------------------------------------------------------------------- /chemistry/pics/electron_pair_circuit.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/electron_pair_circuit.png -------------------------------------------------------------------------------- /chemistry/pics/f12ad.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/f12ad.png -------------------------------------------------------------------------------- /chemistry/pics/h4_graph_1.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/h4_graph_1.png -------------------------------------------------------------------------------- /chemistry/pics/h4_graph_2.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/h4_graph_2.png -------------------------------------------------------------------------------- /chemistry/pics/h4_orbital_guess.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/h4_orbital_guess.png -------------------------------------------------------------------------------- /chemistry/pics/h4_orbital_result.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/h4_orbital_result.png -------------------------------------------------------------------------------- /chemistry/pics/h4_orbitals_2.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/h4_orbitals_2.png -------------------------------------------------------------------------------- /chemistry/pics/madness_interface.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/madness_interface.png -------------------------------------------------------------------------------- /chemistry/pics/overview_cartoon.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/chemistry/pics/overview_cartoon.png -------------------------------------------------------------------------------- /other/Quanv_Neural_Net/Filters.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/Quanv_Neural_Net/Filters.png -------------------------------------------------------------------------------- /other/Quanv_Neural_Net/Our_approach.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/Quanv_Neural_Net/Our_approach.jpg -------------------------------------------------------------------------------- /other/Quanv_Neural_Net/Plots.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/Quanv_Neural_Net/Plots.png -------------------------------------------------------------------------------- /other/Quanv_Neural_Net/Quantum_circuit.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/Quanv_Neural_Net/Quantum_circuit.jpg -------------------------------------------------------------------------------- /other/pics/PHILTER Diagram.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/PHILTER Diagram.png -------------------------------------------------------------------------------- /other/pics/QAA Diagram.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/QAA Diagram.png -------------------------------------------------------------------------------- /other/pics/QAA Grover Example.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/QAA Grover Example.png -------------------------------------------------------------------------------- /other/pics/QFT Circuit.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/QFT Circuit.png -------------------------------------------------------------------------------- /other/pics/QFT Computational Basis.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/QFT Computational Basis.png -------------------------------------------------------------------------------- /other/pics/QFT Fourier Basis.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/QFT Fourier Basis.png -------------------------------------------------------------------------------- /other/pics/QPE Proabablity Plot.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/QPE Proabablity Plot.png -------------------------------------------------------------------------------- /other/pics/QPE Schematic.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/QPE Schematic.png -------------------------------------------------------------------------------- /other/pics/QPE Steps.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/QPE Steps.png -------------------------------------------------------------------------------- /other/pics/Quantum Amplitude Amplification.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/Quantum Amplitude Amplification.png -------------------------------------------------------------------------------- /other/pics/Quantum Computional Basis.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/Quantum Computional Basis.png -------------------------------------------------------------------------------- /other/pics/Quantum Fourier Basis.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/Quantum Fourier Basis.png -------------------------------------------------------------------------------- /other/pics/S_D Gate.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/S_D Gate.png -------------------------------------------------------------------------------- /other/pics/T Gate Example.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/other/pics/T Gate Example.png -------------------------------------------------------------------------------- /pics/overlap_circuit.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/pics/overlap_circuit.png -------------------------------------------------------------------------------- /pics/qtensor.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/pics/qtensor.png -------------------------------------------------------------------------------- /research/generalized-adapt/README.md: -------------------------------------------------------------------------------- 1 | # Generalized Approach to ADAPT-VQE: 2 | 3 | 4 | 5 | Some illustrations on how to use the generalized ADAPT-VQE approach from [arxiv:2011.05938](https://arxiv.org/abs/2011.05938). 6 | The developed automatically differentiable framework allows gradient screening on any position of the circuit. 7 | This enables excited state computations through a [projective approach](https://nbviewer.org/github/tequilahub/tequila-tutorials/blob/main/chemistry/ExcitedStateVQE.ipynb). 8 | 9 | - Notebook in nbviewer: [click here](https://nbviewer.org/github/tequilahub/tequila-tutorials/blob/main/research/generalized-adapt/AdaptiveSolver.ipynb) 10 | 11 | See also the [chemistry](../../chemistry) directory for related approaches. 12 | -------------------------------------------------------------------------------- /research/generalized-adapt/adaptive_general.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/generalized-adapt/adaptive_general.png -------------------------------------------------------------------------------- /research/optimized-measurements/FluidFermionicFragments.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/optimized-measurements/FluidFermionicFragments.png -------------------------------------------------------------------------------- /research/optimized-measurements/Ghost.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/optimized-measurements/Ghost.png -------------------------------------------------------------------------------- /research/optimized-measurements/README.md: -------------------------------------------------------------------------------- 1 | # Measurement Optimization 2 | 3 | This section of the tutorial provides simple step-by-step guides for using state-of-the-art 4 | measurement optimization techniques within Tequila. These optimization techniques were shown \[[1](#qubit-methods-in-tequila)–[6](#fermionic-methods-in-tequila)\] to significantly reduce the number of measurements required to obtain the observable expectation value (e.g., that of molecular electronic Hamiltonian) in near-term quantum algorithms (e.g., variational quantum eigensolver). Optimization methods implemented in Tequila can be divided into two categories based on the employed algebra: [qubit operator](./QubitMethods.ipynb) \[[1](#qubit-methods-in-tequila)–[4](#qubit-methods-in-tequila)\] and [fermionic operator](./FermionicMethods.ipynb) \[[5](#fermionic-methods-in-tequila), [6](#fermionic-methods-in-tequila)\] algebras. Both types of methods use a classically efficient proxy (e.g., Hartree–Fock or configuration interaction singles and doubles wavefunction) to the quantum wavefunction to lower the measurement requirements. 5 | 6 | [Here](https://t.co/caToVdQydZ) is a small video that summarizes most of the recent advances. 7 | 8 | ## Qubit-algebra-based methods — Tutorial 9 | [](./QubitMethods.ipynb) 10 | 11 | Our tutorial on how to use qubit-algebra-based measurement optimization techniques in Tequila can be found [here](./QubitMethods.ipynb). 12 | 13 | #### Qubit methods in Tequila 14 | 15 | Tequila features three qubit-algebra-based measurement optimization techniques:\ 16 | [1] Minimum Clique Cover (LF, RLF): [J. Chem. Phys. 152, 124114 (2020)](https://aip.scitation.org/doi/pdf/10.1063/1.5141458).\ 17 | [2] Sorted insertion (SI): [Quantum **5**, 385 (2021)](https://doi.org/10.22331/q-2021-01-20-385).\ 18 | [3] Iterative coefficient splitting (ICS): [npj Quantum Inf. **9**, 14 (2023)](https://www.nature.com/articles/s41534-023-00683-y). 19 | 20 | Among the qubit-algebra-based methods, ICS has the lowest required number of measurements. A more recently developed ghost Pauli product method with an even lower measurement requirement will soon be added to Tequila. The ghost Pauli product method is presented in:\ 21 | [4] Ghost Pauli product: [J. Chem. Theory Comput. **18**, 7394 (2022)](https://pubs.acs.org/doi/full/10.1021/acs.jctc.2c00837) 22 | 23 | ## Fermionic-algebra-based methods — Tutorial 24 | [](./FermionicMethods.ipynb) 25 | 26 | Our tutorial on how to use fermionic-algebra-based methods can be found [here](./FermionicMethods.ipynb) . 27 | 28 | #### Fermionic methods in Tequila 29 | 30 | Tequila features two fermionic-algebra-based measurement optimization techniques:\ 31 | [5] Low rank (LR) decomposition [npj Quantum Inf. **7**, 23 (2021)](https://www.nature.com/articles/s41534-020-00341-7); [PRX Quantum **2**, 040320 (2021)](https://journals.aps.org/prxquantum/abstract/10.1103/PRXQuantum.2.040320).\ 32 | [6] Fluid fermionic fragments [Quantum **7**, 889 (2023)](https://quantum-journal.org/papers/q-2023-01-03-889/pdf/). 33 | -------------------------------------------------------------------------------- /research/robustness-intervals/README.md: -------------------------------------------------------------------------------- 1 | # Robustness Interval 2 | 3 | Implementation of the techniques presented in [arxiv:2110.09793](https://arxiv.org/abs/2110.09793). 4 | The actual implementation is in the tequila package [src/tequila/apps/robustness](https://github.com/tequilahub/tequila/tree/master/src/tequila/apps/robustness). 5 | The notebook here illustrates the usage. 6 | View it [here](http://nbviewer.org/github/tequilahub/tequila-tutorials/blob/main/research/robustness-intervals/RobustnessIntervals.ipynb) in the nbviewer! 7 | -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/FC-LF/h2_FC-LFFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/FC-LF/h2_FC-LFFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/FC-LF/lih_FC-LFFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/FC-LF/lih_FC-LFFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/FC-SI/h2_FC-SIFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/FC-SI/h2_FC-SIFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/FC-SI/h2_FC-SIFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/FC-SI/h2_FC-SIFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/FC-SI/lih_FC-SIFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/FC-SI/lih_FC-SIFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/FRO/h2_FROFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/FRO/h2_FROFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/FRO/h2_FROFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/FRO/h2_FROFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/FRO/lih_FROFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/FRO/lih_FROFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/GFRO/h2_GFROFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/GFRO/h2_GFROFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/GFRO/h2_GFROFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/GFRO/h2_GFROFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/GFRO/lih_GFROFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/GFRO/lih_GFROFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/GFROLCU/h2_GFROLCUFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/GFROLCU/h2_GFROLCUFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/GFROLCU/h2_GFROLCUFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/GFROLCU/h2_GFROLCUFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/GFROLCU/lih_GFROLCUFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/GFROLCU/lih_GFROLCUFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/LR-LCU/h2_LR-LCUFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/LR-LCU/h2_LR-LCUFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/LR-LCU/h2_LR-LCUFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/LR-LCU/h2_LR-LCUFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/LR-LCU/lih_LR-LCUFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/LR-LCU/lih_LR-LCUFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/LR/h2_LRFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/LR/h2_LRFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/LR/h2_LRFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/LR/h2_LRFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/LR/lih_LRFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/LR/lih_LRFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/SD-GFRO/h2_SD-GFROFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/SD-GFRO/h2_SD-GFROFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/SD-GFRO/h2_SD-GFROFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/SD-GFRO/h2_SD-GFROFrags -------------------------------------------------------------------------------- /research/trotter_error/Frag_Lib/SD-GFRO/lih_SD-GFROFiltFrags: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/Frag_Lib/SD-GFRO/lih_SD-GFROFiltFrags -------------------------------------------------------------------------------- /research/trotter_error/h2_sto3g.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/h2_sto3g.hdf5 -------------------------------------------------------------------------------- /research/trotter_error/h4_sto3g.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/h4_sto3g.hdf5 -------------------------------------------------------------------------------- /research/trotter_error/ham_lib/beh2_fer.bin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/ham_lib/beh2_fer.bin -------------------------------------------------------------------------------- /research/trotter_error/ham_lib/h2_fer.bin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/ham_lib/h2_fer.bin -------------------------------------------------------------------------------- /research/trotter_error/ham_lib/h2o_fer.bin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/ham_lib/h2o_fer.bin -------------------------------------------------------------------------------- /research/trotter_error/ham_lib/lih_fer.bin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/ham_lib/lih_fer.bin -------------------------------------------------------------------------------- /research/trotter_error/ham_lib/nh3_fer.bin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tequilahub/tequila-tutorials-unformatted/8bdf86c0c0bf2a7448ac7158890bd93aad902864/research/trotter_error/ham_lib/nh3_fer.bin --------------------------------------------------------------------------------