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Implement K-points with real coefficients in LCAO #1006

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merged 2 commits into from Aug 16, 2018

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anbenali commented Aug 16, 2018

This is a fully working converter from Pyscf to QMCPACK generating a supercell from a series of Kpoints with real MO Coefficients.

The series of Kpoints are expanded in the converter to form a supercell corresponding to the Kpoints used to converge the calculations. The choice of Kpoint must be such as the Kpoint generate real orbitals. The phase factor on the MO Coeffs is applied inside the converter. This feature will be moved to QMCPACK (parallel to what is done for the real space code) when Complex Orbitals are implemented.

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qmc-robot commented Aug 16, 2018

Can one of the maintainers verify this patch?

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qmc-robot commented Aug 16, 2018

Can one of the maintainers verify this patch?

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prckent commented Aug 16, 2018

Can you explain kpts -= kpts[0] in the 2x1x1 example? Why is this needed, what does is do, and what is the consequence if this step is missed?

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anbenali commented Aug 16, 2018

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prckent commented Aug 16, 2018

What is the behavior if a complex k points are used?

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anbenali commented Aug 16, 2018

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prckent commented Aug 16, 2018

Good. So we bail if an unsupported k-point is chosen.

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anbenali commented Aug 16, 2018

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prckent commented Aug 16, 2018

I think "everyone" does +- k pairing where possible. Be careful with any phase factor - recall our experience with bad choices for plane-waves, solved by @ye-luo

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prckent commented Aug 16, 2018

OK to test

@prckent prckent changed the title Implementation of Kpoint with real coefficients in LCAO Implement K-points with real coefficients in LCAO Aug 16, 2018

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anbenali commented Aug 16, 2018

@prckent prckent merged commit 787cf30 into QMCPACK:develop Aug 16, 2018

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@anbenali anbenali deleted the anbenali:LCAO_Real_KPTS branch Jan 14, 2019

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