WIP: implement the superposition of fitted atomic potentials guess#566
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susilehtola wants to merge 2 commits intopyscf:masterfrom
Open
WIP: implement the superposition of fitted atomic potentials guess#566susilehtola wants to merge 2 commits intopyscf:masterfrom
susilehtola wants to merge 2 commits intopyscf:masterfrom
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…ls initial guess.
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I'd appreciate help for the missing pieces. |
sunqm
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Apr 15, 2020
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This PR implements the fitted version of the superposition of atomic potentials guess (#564), which only requires three-center two-electron integrals.
Things that are still missing:
-Z, the negative of the nuclear charge. Then, before the integrals are calculated, the coefficientsc_pjust have to be multiplied with(\alpha_p / pi)^{3/2}so that the density primitives are normalized.