/usr/share/psi4/samples/dcft4/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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 | #! DCFT calculation for the HF+ using DC-06 functional. This performs both
#! two-step and simultaneous 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 two the ao_basis=disk algorithm is used, where the transformation of integrals for
#! four-virtual case is avoided.
#! The computation is then repeated using the DC-12 functional with the same algorithms.
refscf = -98.190834079292387 #TEST
refmp2 = -98.202705508819363 #TEST
refdcftscf = -98.164839047679820 #TEST
refdcft = -98.2078192401319967 #TEST
# DC-12 #TEST
refdcftscfexact = -98.165972603361965 #TEST
refdcftexact = -98.207614955904603 #TEST
# ODC-06 #TEST
refodc06scf = -98.161561565771748 #TEST
refodc06 = -98.2086151665222360 #TEST
# ODC-12 #TEST
refodc12scf = -98.163060134490195 #TEST
refodc12 = -98.2083640708414407 #TEST
# ODC-13
refodc13scf = -98.162361155505053 #TEST
refodc13 = -98.2084516176586817 #TEST
molecule HF {
1 2
H
F 1 R
R = 1.000
}
set {
r_convergence 12
d_convergence 12
ao_basis none
algorithm twostep
basis sto-3g
qc_coupling true
reference uhf
}
#DC-06
set dcft_functional dc-06
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(refdcftscf, get_variable("DCFT SCF ENERGY"), 10, "DC-06 SCF Energy (two-step, ao_basis=none)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 10, "DC-06 Energy (two-step, ao_basis=none)"); #TEST
set ao_basis none
set algorithm simultaneous
energy('dcft')
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 10, "DC-06 SCF Energy (simultaneous, ao_basis=none)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 10, "DC-06 Energy (simultaneous, ao_basis=none)"); #TEST
set ao_basis disk
set algorithm twostep
energy('dcft')
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 10, "DC-06 SCF Energy (two-step, ao_basis=disk)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 10, "DC-06 Energy (two-step, ao_basis=disk)"); #TEST
set ao_basis disk
set algorithm simultaneous
energy('dcft')
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 10, "DC-06 SCF Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 10, "DC-06 Energy (simultaneous, ao_basis=disk)"); #TEST
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 10, "DC-06 SCF Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 10, "DC-06 Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
set ao_basis none
set algorithm qc
set qc_type twostep
energy('dcft')
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 10, "DC-06 SCF Energy (qc, qc_type=twostep, ao_basis=none)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 10, "DC-06 Energy (qc, qc_type=twostep, ao_basis=none)"); #TEST
set ao_basis disk
set algorithm qc
set qc_type twostep
energy('dcft')
compare_values(refdcftscf, get_variable("DCFT SCF ENERGY"), 10, "DC-06 SCF Energy (qc, qc_type=twostep, ao_basis=disk)"); #TEST
compare_values(refdcft, get_variable("DCFT TOTAL ENERGY"), 10, "DC-06 Energy (qc, qc_type=twostep, ao_basis=disk)"); #TEST
#DC-12
set dcft_functional dc-12
set ao_basis none
set algorithm twostep
energy('dcft')
compare_values(refdcftscfexact, get_variable("DCFT SCF ENERGY"), 10, "DC-12 SCF Energy (two-step, ao_basis=none)"); #TEST
compare_values(refdcftexact, get_variable("DCFT TOTAL ENERGY"), 10, "DC-12 Energy (two-step, ao_basis=none)"); #TEST
set ao_basis disk
set algorithm twostep
energy('dcft')
compare_values(refdcftscfexact, get_variable("DCFT SCF ENERGY"), 10, "DC-12 SCF Energy (two-step, ao_basis=disk)"); #TEST
compare_values(refdcftexact, get_variable("DCFT TOTAL ENERGY"), 10, "DC-12 Energy (two-step, ao_basis=disk)"); #TEST
set ao_basis none
set algorithm simultaneous
energy('dcft')
compare_values(refdcftscfexact, get_variable("DCFT SCF ENERGY"), 10, "DC-12 SCF Energy (simultaneous, ao_basis=none)"); #TEST
compare_values(refdcftexact, get_variable("DCFT TOTAL ENERGY"), 10, "DC-12 Energy (simultaneous, ao_basis=none)"); #TEST
set ao_basis disk
set algorithm simultaneous
energy('dcft')
compare_values(refdcftscfexact, get_variable("DCFT SCF ENERGY"), 10, "DC-12 SCF Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refdcftexact, get_variable("DCFT TOTAL ENERGY"), 10, "DC-12 Energy (simultaneous, ao_basis=disk)"); #TEST
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
compare_values(refdcftscfexact, get_variable("DCFT SCF ENERGY"), 10, "DC-12 SCF Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
compare_values(refdcftexact, get_variable("DCFT TOTAL ENERGY"), 10, "DC-12 Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
#ODC-06
set dcft_functional odc-06
set ao_basis none
set algorithm simultaneous
energy('dcft')
compare_values(refodc06scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-06 SCF Energy (simultaneous, ao_basis=none)"); #TEST
compare_values(refodc06, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-06 Energy (simultaneous, ao_basis=none)"); #TEST
set ao_basis disk
set algorithm simultaneous
energy('dcft')
compare_values(refodc06scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-06 SCF Energy (simultaneous, ao_basis=disk)"); #TEST
compare_values(refodc06, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-06 Energy (simultaneous, ao_basis=disk)"); #TEST
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
compare_values(refodc06scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-06 SCF Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
compare_values(refodc06, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-06 Energy (qc, qc_type=simultaneous, ao_basis=none)"); #TEST
set ao_basis none
set algorithm qc
set qc_type twostep
energy('dcft')
compare_values(refodc06scf, get_variable("DCFT SCF ENERGY"), 10, "ODC-06 SCF Energy (qc, qc_type=twostep, ao_basis=none)"); #TEST
compare_values(refodc06, get_variable("DCFT TOTAL ENERGY"), 10, "ODC-06 Energy (qc, qc_type=twostep, ao_basis=none)"); #TEST
#ODC-12
set dcft_functional odc-12
set ao_basis none
set algorithm simultaneous
energy('dcft')
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
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
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
#ODC-13
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
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
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
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