Issues · Zihang Li / Hydrogen-QC

New issue

provide function to compute ovlap matrix

#14 · created Oct 01, 2024 by Lei Wang
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updated Oct 10, 2024
update tests

#9 · created Sep 18, 2024 by Lei Wang
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updated Oct 10, 2024
support single twist calculation

#10 · created Sep 27, 2024 by Lei Wang
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updated Oct 05, 2024
return k, vep, vep

#13 · created Sep 30, 2024 by Lei Wang
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updated Oct 01, 2024
a function for energy

#11 · created Sep 29, 2024 by Lei Wang
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updated Sep 30, 2024
undefined density_matrix_mo_func is not defined

#12 · created Sep 29, 2024 by Lei Wang
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updated Sep 29, 2024
extend zerovee to a dft/hf calculation

#3 · created Jan 10, 2023 by Zihang Li
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updated Sep 23, 2024
still needs speed up

#1 · created Jan 10, 2023 by Zihang Li
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updated Feb 27, 2023
more automatic way of determining `n_grid`

#2 · created Jan 10, 2023 by Zihang Li
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updated Feb 02, 2023
support k point in hf solver

#4 · created Jan 10, 2023 by Zihang Li
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updated Jan 31, 2023
non-periodic orbitals

#8 · created Jan 12, 2023 by Lei Wang
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updated Jan 19, 2023
Merge hydrogen hf-base into master

#7 · created Jan 12, 2023 by Zihang Li
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updated Jan 12, 2023
suggestion on `jnp.square(jnp.linalg.norm(Rmnc, axis=3))`

#5 · created Jan 10, 2023 by Zihang Li
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updated Jan 11, 2023
doc

#6 · created Jan 10, 2023 by Lei Wang
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updated Jan 10, 2023