Support periodic supercell CCSD and add bisection based Aufbau #8
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This reverts commit d60e1b7.
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## master #8 +/- ##
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Files 27 27
Lines 2400 2451 +51
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- Misses 2400 2451 +51 ☔ View full report in Codecov by Sentry. |
| @@ -120,6 +120,56 @@ def get_greens_function(self): | |||
| return self.gf.copy(chempot=self.chempot, deep=False) | |||
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| class AufbauPrincipleBisect(AufbauPrinciple): | |||
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copy the doc string for aesthetics (i know it inherits __doc__ but nicer to be able to read it in the source code). Maybe add another line saying this uses bisection
| def _kernel(self): | ||
| energies = self.gf.energies | ||
| couplings_l, couplings_r = self.gf._unpack_couplings() | ||
| weights = self.gf.weights() |
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maybe this is a stupid question, but self.gf.weight() is already O(nmo * naux), so is bisection only faster by virtue of vectorisation in calculating the weights? In the non-bisected algo you need O(nocc * naux) to calculate the weights but they're done one at a time so i can see how it would be less efficient in practice
| lumo = homo + 1 | ||
| chempot = 0.5 * (energies[homo] + energies[lumo]) | ||
| except: | ||
| raise ValueError("Failed to find Fermi energy.") |
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| raise ValueError("Failed to find Fermi energy.") | |
| raise ValueError("Failed to find Fermi energy.") | |
| @@ -9,7 +9,7 @@ | |||
| from pyscf import gto, scf, agf2, lib | |||
| from dyson import CPGF, util | |||
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| ncheb = 50 # Number of Chebyshev moments | |||
| ncheb = 100 # Number of Chebyshev moments | |||
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was this a mistake? not that it really matters but which value is best for the example?
| solver_bisect.kernel() | ||
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| assert np.allclose(solver.chempot, solver_bisect.chempot) | ||
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| gf = mblgf.get_greens_function() | ||
| nelec = 25 | ||
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| solver = AufbauPrinciple(gf, nelec, occupancy=2) |
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| solver = AufbauPrinciple(gf, nelec, occupancy=2) | |
| solver = AufbauPrinciple(gf, nelec, occupancy=2, log=NullLogger()) |
| solver = AufbauPrinciple(gf, nelec, occupancy=2) | ||
| solver.kernel() | ||
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| solver_bisect = AufbauPrincipleBisect(gf, nelec, occupancy=2) |
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| solver_bisect = AufbauPrincipleBisect(gf, nelec, occupancy=2) | |
| solver_bisect = AufbauPrincipleBisect(gf, nelec, occupancy=2, log=NullLogger()) |
This PR adds: