Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

ACI disabled in the PSI-4 plugin? #376

Open
chburger opened this issue Jan 27, 2024 · 1 comment
Open

ACI disabled in the PSI-4 plugin? #376

chburger opened this issue Jan 27, 2024 · 1 comment

Comments

@chburger
Copy link

When I try to run the test ACI example below the psi4 stops with the following message.
Is this no longer supported via the API? I am using the latest PSI4 version from github.

The option JOB_TYPE was set to ACI, a value that is not allowed. !
! Please select one of the following values [NONE,NEWDRIVER,MR-DSRG- !
! PT2,CASSCF,MCSCF_TWO_STEP,TDCI]

Furthermore one of the tests failed.

/home/psi4/fortef/tests/code/test_uint64.cc:38: FAILED:
REQUIRE( ui64_find_lowest_one_bit(x1) == ~0 )
with expansion:
64 == -1

import forte
molecule h2o {
0 1
O
H 1 0.96
H 1 0.96 2 104.5
}

set {
basis sto-3g
reference rhf
}

set forte {
job_type aci
sigma 0.001
}
E_scf, scf_wfn = energy('scf', return_wfn=True)
energy('forte', ref_wfn=scf_wfn)

@marink2
Copy link
Contributor

marink2 commented Jan 29, 2024

Regarding your inquiry about ACI: ACI (Adaptive Configuration Interaction) method is not executed through the job_type option. To run an ACI calculation with Forte use the active_space_solver option as follows:

import forte
molecule h2o {
0 1
O
H 1 0.96
H 1 0.96 2 104.5
}

set {
basis sto-3g
reference rhf
}

set forte {
active_space_solver aci
sigma 0.001
}
E_scf, scf_wfn = energy('scf', return_wfn=True)
energy('forte', ref_wfn=scf_wfn)

This script works for me and returns the following output:

INFO:psi4.driver.driver:Return energy(): -75.0123170682127

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants