/usr/share/psi4/samples/scf5/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
print_stdout(' Case Study Test of all SCF algorithms/spin-degeneracies: Singlet-Triplet O2') #TEST
#Ensure that the checkpoint file is always nuked
psi4_io.set_specific_retention(32,False)
Eref_nuc = 30.78849213614545 #TEST
Eref_sing_can = -149.58723684929720 #TEST
Eref_sing_df = -149.58715054487624 #TEST
Eref_uhf_can = -149.67135517240553 #TEST
Eref_uhf_df = -149.67125624291961 #TEST
Eref_rohf_can = -149.65170765757173 #TEST
Eref_rohf_df = -149.65160796208073 #TEST
molecule singlet_o2 {
0 1
O
O 1 1.1
units angstrom
}
molecule triplet_o2 {
0 3
O
O 1 1.1
units angstrom
}
singlet_o2.update_geometry()
triplet_o2.update_geometry()
print_stdout(' -Nuclear Repulsion:') #TEST
compare_values(Eref_nuc, triplet_o2.nuclear_repulsion_energy(), 9, "Triplet nuclear repulsion energy") #TEST
compare_values(Eref_nuc, singlet_o2.nuclear_repulsion_energy(), 9, "Singlet nuclear repulsion energy") #TEST
activate(singlet_o2)
set {
basis cc-pvtz
df_basis_scf cc-pvtz-jkfit
print 2
}
print_stdout(' -Singlet RHF:') #TEST
set scf reference rhf
set scf scf_type pk
E = energy('scf')
compare_values(Eref_sing_can, E, 6, 'Singlet PK RHF energy') #TEST
set scf scf_type direct
E = energy('scf')
compare_values(Eref_sing_can, E, 6, 'Singlet Direct RHF energy') #TEST
set scf scf_type out_of_core
E = energy('scf')
compare_values(Eref_sing_can, E, 6, 'Singlet Disk RHF energy') #TEST
set scf scf_type df
E = energy('scf')
compare_values(Eref_sing_df, E, 6, 'Singlet DF RHF energy') #TEST
print_stdout(' -Singlet UHF:') #TEST
set scf reference uhf
set scf scf_type pk
E = energy('scf')
compare_values(Eref_sing_can, E, 6, 'Singlet PK UHF energy') #TEST
set scf scf_type direct
E = energy('scf')
compare_values(Eref_sing_can, E, 6, 'Singlet Direct UHF energy') #TEST
set scf scf_type out_of_core
E = energy('scf')
compare_values(Eref_sing_can, E, 6, 'Singlet Disk UHF energy') #TEST
set scf scf_type df
E = energy('scf')
compare_values(Eref_sing_df, E, 6, 'Singlet DF UHF energy') #TEST
print_stdout(' -Singlet CUHF:') #TEST
set scf reference cuhf
set scf scf_type pk
E = energy('scf')
compare_values(Eref_sing_can, E, 6, 'Singlet PK CUHF energy') #TEST
set scf scf_type direct
E = energy('scf')
compare_values(Eref_sing_can, E, 6, 'Singlet Direct CUHF energy') #TEST
set scf scf_type out_of_core
E = energy('scf')
compare_values(Eref_sing_can, E, 6, 'Singlet Disk CUHF energy') #TEST
set scf scf_type df
E = energy('scf')
compare_values(Eref_sing_df, E, 6, 'Singlet DF CUHF energy') #TEST
activate(triplet_o2)
set {
basis cc-pvtz
df_basis_scf cc-pvtz-jkfit
guess core
print 2
}
print_stdout(' -Triplet UHF:') #TEST
set scf reference uhf
set scf scf_type pk
E = energy('scf')
compare_values(Eref_uhf_can, E, 6, 'Triplet PK UHF energy') #TEST
set scf scf_type direct
E = energy('scf')
compare_values(Eref_uhf_can, E, 6, 'Triplet Direct UHF energy') #TEST
set scf scf_type out_of_core
E = energy('scf')
compare_values(Eref_uhf_can, E, 6, 'Triplet Disk UHF energy') #TEST
set scf scf_type df
E = energy('scf')
compare_values(Eref_uhf_df, E, 6, 'Triplet DF UHF energy') #TEST
clean()
print_stdout(' -Triplet ROHF:') #TEST
set scf reference rohf
set scf scf_type pk
E = energy('scf')
compare_values(Eref_rohf_can, E, 6, 'Triplet PK ROHF energy') #TEST
clean()
set scf scf_type direct
E = energy('scf')
compare_values(Eref_rohf_can, E, 6, 'Triplet Direct ROHF energy') #TEST
clean()
set scf scf_type out_of_core
E = energy('scf')
compare_values(Eref_rohf_can, E, 6, 'Triplet Disk ROHF energy') #TEST
clean()
set scf scf_type df
E = energy('scf')
compare_values(Eref_rohf_df, E, 6, 'Triplet DF ROHF energy') #TEST
clean()
print_stdout(' -Triplet CUHF:') #TEST
set scf reference cuhf
set scf scf_type pk
E = energy('scf')
compare_values(Eref_rohf_can, E, 6, 'Triplet PK CUHF energy') #TEST
clean()
set scf scf_type direct
E = energy('scf')
compare_values(Eref_rohf_can, E, 6, 'Triplet Direct CUHF energy') #TEST
clean()
set scf scf_type out_of_core
E = energy('scf')
compare_values(Eref_rohf_can, E, 6, 'Triplet Disk CUHF energy') #TEST
clean()
set scf scf_type df
E = energy('scf')
compare_values(Eref_rohf_df, E, 6, 'Triplet DF CUHF energy') #TEST
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