/usr/share/psi4/samples/cepa-module/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 | #! routing check on lccd, lccsd, cepa(0).
refnuc = 9.18738642147759 #TEST
refscf = -76.02674017978704 #TEST
refomp2 = -76.22932767439706 #TEST
molecule hf {
H
F 1 0.917
}
molecule bh_h2p {
1 2
B 0.10369114 0.00000000 0.00000000
H -1.13269886 0.00000000 0.00000000
H 3.00000000 0.37149000 0.00000000
H 3.00000000 -0.37149000 0.00000000
}
molecule interloper {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
}
set basis cc-pvdz
set scf_type df
set guess sad
set freeze_core true
set e_convergence 8
set d_convergence 7
def labeler():
theme = """%s %s %s %s: %s""" % (name,
psi4.get_option('SCF', 'REFERENCE').lower(),
psi4.get_global_option('CC_TYPE').lower(),
'fc' if psi4.get_global_option('FREEZE_CORE') else 'nfc',
psi4.get_global_option('QC_MODULE').lower())
return theme
def gogo(name, mol, theme):
retE = energy(name, molecule=mol)
compare_values(scftot, get_variable('hf total energy'), 6, theme) #TEST
compare_values(cepacorl, get_variable('%s correlation energy' % name), 6, theme) #TEST
compare_values(cepatot, get_variable('%s total energy' % name), 6, theme) #TEST
compare_values(cepatot, retE, 6, theme) #TEST
clean_variables()
clean()
# <<< RHF CONV >>>
set reference rhf
set cc_type conv
# lccd occ rhf fc df+conv
scftot = -100.019400605629
cepacorl = -0.20794256795568
cepatot = -100.22734317358510
set qc_module occ
name = 'lccd'
gogo(name, hf, labeler())
set qc_module fnocc
name = 'lccd'
gogo(name, hf, labeler())
# lccsd/cepa(0) fnocc rhf fc df+conv
scftot = -100.019400605629
cepacorl = -0.208775482279
cepatot = -100.228176087909
set qc_module fnocc
name = 'lccsd'
gogo(name, hf, labeler())
set qc_module fnocc
name = 'cepa(0)'
gogo(name, hf, labeler())
# <<< RHF DF >>>
set reference rhf
set cc_type df
# lccd occ rhf fc df+df
scftot = -100.019400605629
cepacorl = -0.20808608446611
cepatot = -100.22748669009535
set qc_module occ
name = 'lccd'
gogo(name, hf, labeler())
# <<< RHF CD >>>
set reference rhf
set cc_type cd
# lccd occ rhf fc df+cd
scftot = -100.019400605629
cepacorl = -0.20794466673713
cepatot = -100.22734527236636
set qc_module occ
name = 'lccd'
gogo(name, hf, labeler())
# <<< UHF CONV >>>
set reference uhf
set cc_type conv
scftot = -25.945130559147
cepacorl = -0.08242634326720
cepatot = -26.02755690241560
set qc_module occ
name = 'lccd'
gogo(name, bh_h2p, labeler())
# <<< UHF DF >>>
set reference uhf
set cc_type df
scftot = -25.945130559147
cepacorl = -0.08249964216817
cepatot = -26.02763020131706
set qc_module occ
name = 'lccd'
gogo(name, bh_h2p, labeler())
# <<< UHF CD >>>
set reference uhf
set cc_type cd
# lccd occ uhf fc df+cd
scftot = -25.94513055914890
cepacorl = -0.08242454526407
cepatot = -26.02755510441296
set qc_module occ
name = 'lccd'
gogo(name, bh_h2p, labeler())
# <<< ROHF CONV >>>
set reference rohf
set mp2_type conv
# <<< ROHF DF >>>
set reference rohf
set mp2_type df
# <<< ROHF CD >>>
set reference rohf
set mp2_type cd
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