/usr/share/psi4/samples/dcft3/test.in is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 | #! DC-06 calculation for the He dimer. This performs a
#! simultaneous update of the orbitals and cumulant, using DIIS extrapolation.
#! Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.
refnuc = 0.66147151073750 #TEST
refscf = -5.71032245823742 #TEST
refmp2 = -5.76128209224125 #TEST
refdcftscf = -5.62714230598082 #TEST
refdcft = -5.77531659914793 #TEST
molecule he2 {
He
He 1 3.2
}
set {
r_convergence 11
e_convergence 11
ao_basis disk
algorithm twostep
basis 6-31G**
df_scf_guess false
reference uhf
}
set dcft_functional dc-06
energy('dcft')
compare_values(refnuc, he2.nuclear_repulsion_energy(), 10, "Nuclear Repulsion Energy"); #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 10, "SCF Energy"); #TEST
compare_values(refmp2, get_variable("MP2 TOTAL ENERGY"), 8, "MP2 Energy"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 8, "DC-06 Energy (two-step)"); #TEST
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 8, "DC-06 SCF Energy (two-step)"); #TEST
set algorithm simultaneous
energy('dcft')
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 8, "DC-06 Energy (simultaneous)"); #TEST
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 8, "DC-06 SCF Energy (simultaneous)"); #TEST
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