You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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]
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:
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)
The text was updated successfully, but these errors were encountered: