Hi,
I am new to psi4 and am having a question about how to read in initial guess wfn. Below is my input:
memory 4000 mb
molecule mol {
0 3
O 1.09800 -0.01685 0.05354
O 2.24893 -0.01685 0.05354
}
set basis 6-31g*
set puream false
set reference uhf
set scf_type direct
set guess read
e, wfn = energy('scf', molecule=mol, return_wfn=True, restart_file="./psi-wfn.npy")
molden(wfn, 'psi4-out.molden')
wfn.to_file('psi-wfn-new')
But it does not seem to use the guess wfn (psi-wfn.npy) and still needs 12 cycles to converge (I kept the same basis set and method in this test).
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
I also did a comparison test where I have these two subsequential jobs in the same input file, and I found the second job loaded the wfn file from the previous job.
Do I need to change the naming of the wfn file to a specific format? Or does psi4 currently support reading .npy (or other types of the wfn files) from different jobs? Thanks in advance for you help!
Note added. I also raised an issue on github (https://github.com/psi4/psi4/issues/1936). Then I found this place. Sorry for the trouble.
Update: I found I could read the wfn file (.npy) by doing:
wfn_loaded = psi4.core.Wavefunction.from_file("psi-wfn.npy")
But I am still unsure about how I can feed this wfn_loaded as an initial guess for an energy calculation.
Best,
Chenru