PDFT Chkfile Support - Githubissues

pyscf / pyscf-forge

pyscf-forge is a staging ground for code that may be suitable for pyscf-core

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PDFT Chkfile Support #61

Closed matthew-hennefarth closed 3 months ago

matthew-hennefarth commented 3 months ago

Add MC-PDFT and L-PDFT chkfile support under pdft key. For certain values, it uses hard links to the corresponding data in the mcscf group. Writes the following data to the chkfile:

MC-PDFT:

e_tot
e_ot
e_states (if state-averaged)
e_mcscf
mo_coeff (as a hard link to mcscf/mo_coeff)
ci (as a hard link to mcscf/ci, if exists)

L-PDFT:

e_tot
e_states
e_mcscf
ci (if chk_ci=True and the L-PDFT adiabatic CI vectors)

matthew-hennefarth commented 3 months ago

Turned off chk_ci and associated tests since I believe it requires PySCF on pip to be updated beyond PR 2349. When I run the tests on my local machine (Macbook Air, M1, Python 3.11.9, PySCF commit b556049b8104c9fb4735149fa65665f62443565e) they pass.

I can turn those tests on once a new release of PySCF is available on pip.