LASSI-LPDFT Framework #109
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…d_calling Lassipdft mem management and calling
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This doesn't work when LASSI includes the local excitations. Have to change the L-PDFT diagonalization step. |
my_pyscf/mcpdft/_lpdft.py
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A lot of the functions in this file seem to be identical to existing functions in pyscf_forge, which the user would need anyway to do this, so just refer to those functions.
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Now, I have imported these functions from pyscf-forge directly.
examples/laspdft/lassi_lpdft.py
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| lsi = lassi.LASSI(las) | ||
| lsi.kernel() | ||
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| mc = mcpdft.LASSI(lsi,'tPBE', (2,2),((1, 0),(1, 0)),spin_sub=(2,2)) |
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Is it necessary to repeat the ncas_sub, nelecas_sub, etc?
Merging the memory management for lassi rdm done by mrh.
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Can you have a look? and if something is missing, I will add or correct that then I will add the test case.
Thanks