globulion/qc-workshop-v1.0.0.zip
globulion-qc-workshop-357f608
.gitignore
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LICENSE
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README.md
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doc
figures
cis-hamiltonian.png
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cis-hamiltonian.svg
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equations
adiabatic-states.png
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amplitudes.png
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backtransform.png
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c-new.png
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charge-el.png
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charge-partial.atom.png
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charge-tot.png
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cis-aa.png
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cis-ansatz.png
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cis-ba.png
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cis-hiajb.png
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core-hamiltonian.png
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coupling-matrix.png
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dc-corr-tau.png
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dc-corr.png
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delta-gt-0.png
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delta-hammes-schiffer-tully-a.png
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delta-hammes-schiffer-tully-b.png
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delta-hammes-schiffer-tully.png
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delta-r.png
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density-matrix.png
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diagonalization.png
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energy.png
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eri-chem.png
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eri-phys.png
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fock-damping.png
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fock-matrix.png
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fock-transform.png
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fock.png
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force-ff.png
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force.png
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four-index-transform-full.png
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four-index-transform.png
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full-psi.png
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h-core.png
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hop.png
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j-matrix-scf.png
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j-matrix.png
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k-matrix-scf.png
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k-matrix.png
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lmoc.png
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loc.png
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matrix-function-eig.png
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matrix-function.png
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mu-n.png
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mu-o.png
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nonadiabatic-coupling.png
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nuclear-repulsion-energy.png
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orbital-energies.png
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orthogonalizer.png
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overlap-KL.png
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overlap-kl-a.png
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overlap-kl-b.png
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overlap-kl-mo.png
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overlap-kl.png
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pes.png
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prob-tully.png
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quad-n-lmoc.png
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quad-n.png
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quad-o.png
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scalar-couplings.png
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slater-determinant-basis.png
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slater-determinant-formula-determinant.png
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slater-determinant-formula.png
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sps.png
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time-dept-schrodinger.png
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two-index-transform-full.png
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two-index-transform.png
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v-new-hop-gamma.png
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v-new-hop.png
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v-new.png
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x-new.png
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plan.png
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plan.svg
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toc.jpg
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misc
psi4install.md
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participant
project_1
population.py
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project_2
scf.py
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project_3
cis.py
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project_4
aggregate.py
681 Bytes
ciwavefunction.py
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computer.py
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hamiltonian.py
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surface_hopping.py
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trajectory.py
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psithon
util.py
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test-1.four-index-transformation.py
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test-1.two-index-transformation.py
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test-2.population-analysis.pyinp
621 Bytes
test-3.scf.py
768 Bytes
test-4.cis.pyinp
273 Bytes
test-5.molecular-dynamics.pyinp
693 Bytes
tutor
project_1
README.md
6.2 kB
population.py
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project_2
README.md
6.8 kB
scf.py
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project_3
README.md
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cis.py
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project_4
README.md
31.7 kB
aggregate.py
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ciwavefunction.py
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computer.py
3.9 kB
hamiltonian.py
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surface_hopping.py
8.7 kB
trajectory.py
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psithon
README.md
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util.py
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water.xyz
156 Bytes