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DCHF DIIS convergence problems #2

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pulkin opened this issue Jan 15, 2018 · 0 comments
Open

DCHF DIIS convergence problems #2

pulkin opened this issue Jan 15, 2018 · 0 comments

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@pulkin
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pulkin commented Jan 15, 2018

DCHF does not converge fast enough when using pyscf.diis. Disabling diis fixes problem for small models, however, the source of the issue is unknown.

local-pyscf/test_dchf.py

Line 61 in 18f2c3f

cls.h6dchf_3.kernel(fock_hook=None)

local-pyscf/test_dchf.py

Line 151 in 18f2c3f

e = self.h12dchf.kernel(tolerance=1e-9, fock_hook=None)

This plot demonstrates the issue:

Poor DIIS convergence
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@pulkin