/usr/share/psi4/samples/dcft8/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 | #! DCFT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both
#! simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation.
#! Four-virtual integrals are first handled in the MO Basis for the first two energy computations.
#! In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for
#! four-virtual case is avoided.
refscf = -55.185167931335101 #TEST
refmp2 = -55.231284743677058 #TEST
# ODC-12 #TEST
refodc12scf = -55.086226756314794 #TEST
refodc12 = -55.2508135884410478 #TEST
refodc12_lambda_3 = -0.0002588245379959 #TEST
refodc12_total = -55.2510724129790134 #TEST
# ODC-13
refodc13scf = -55.082458005628837 #TEST
refodc13 = -55.2513190823393856 #TEST
refodc13_lambda_3 = -0.0002684062910043 #TEST
refodc13_total = -55.2515874886303919 #TEST
molecule NH3 {
1 2
N
X 1 r
H 1 r 2 TDA
H 1 r 2 TDA 3 120
H 1 r 2 TDA 4 120
r = 1.09
}
set {
r_convergence 12
d_convergence 12
ao_basis disk
algorithm simultaneous
basis sto-3g
reference uhf
}
#ODC-12 (Lambda_3)
set three_particle perturbative
set dcft_functional odc-12
set ao_basis none
set algorithm simultaneous
energy('dcft')
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 10, "SCF Energy"); #TEST
compare_values(refmp2, get_variable("MP2 TOTAL ENERGY"), 10, "MP2 Energy"); #TEST
compare_values(refodc12scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-12 SCF Energy (simultaneous, ao_basis=none)"); #TEST
compare_values(refodc12, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-12 Energy (simultaneous, ao_basis=none)"); #TEST
compare_values(refodc12_lambda_3, get_variable("DCFT THREE-PARTICLE ENERGY"), 10, "ODC-12 Lambda_3 Energy (simultaneous, ao_basis=none)"); #TEST
compare_values(refodc12_total, get_variable("CURRENT ENERGY"), 10, "ODC-12 Total Energy (simultaneous, ao_basis=none)"); #TEST
set ao_basis disk
set algorithm simultaneous
energy('dcft')
compare_values(refodc12scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-12 SCF Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refodc12, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-12 Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refodc12_lambda_3, get_variable("DCFT THREE-PARTICLE ENERGY"), 10, "ODC-12 Lambda_3 Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refodc12_total, get_variable("CURRENT ENERGY"), 10, "ODC-12 Total Energy (simultaneous, ao_basis=disk)"); #TEST
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
compare_values(refodc12scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-12 SCF Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
compare_values(refodc12, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-12 Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
compare_values(refodc12_lambda_3, get_variable("DCFT THREE-PARTICLE ENERGY"), 10, "ODC-12 Lambda_3 Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
compare_values(refodc12_total, get_variable("CURRENT ENERGY"), 10, "ODC-12 Total Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
#ODC-13 (Lambda_3)
set three_particle perturbative
set dcft_functional odc-13
set ao_basis none
set algorithm simultaneous
energy('dcft')
compare_values(refodc13scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-13 SCF Energy (simultaneous, ao_basis=none)"); #TEST
compare_values(refodc13, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-13 Energy (simultaneous, ao_basis=none)"); #TEST
compare_values(refodc13_lambda_3, get_variable("DCFT THREE-PARTICLE ENERGY"), 10, "ODC-13 Lambda_3 Energy (simultaneous, ao_basis=none)"); #TEST
compare_values(refodc13_total, get_variable("CURRENT ENERGY"), 10, "ODC-13 Total Energy (simultaneous, ao_basis=none)"); #TEST
set ao_basis disk
set algorithm simultaneous
energy('dcft')
compare_values(refodc13scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-13 SCF Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refodc13, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-13 Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refodc13_lambda_3, get_variable("DCFT THREE-PARTICLE ENERGY"), 10, "ODC-13 Lambda_3 Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refodc13_total, get_variable("CURRENT ENERGY"), 10, "ODC-13 Total Energy (simultaneous, ao_basis=disk)"); #TEST
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
compare_values(refodc13scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-13 SCF Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
compare_values(refodc13, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-13 Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
compare_values(refodc13_lambda_3, get_variable("DCFT THREE-PARTICLE ENERGY"), 10, "ODC-13 Lambda_3 Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
compare_values(refodc13_total, get_variable("CURRENT ENERGY"), 10, "ODC-13 Total Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
|