/usr/share/psi/samples/pywrap-checkrun-uhf/input.dat is in psi4-data 1:0.3-5.
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 | #! This checks that all energy methods can run with
#! a minimal input and set symmetry.
import random
molecule water {
0 1
O
H 1 1.07
H 1 1.07 2 109.5
}
sym = 'cs'
set reference uhf
#-------------------------------------------------------------------------------------------
print(' Checking gradient methods (ground state) ...')
set basis sto-3g
Earray = [
'SCF',
'CCSD',
'CCSD(T)',
'CONV-MP2',
# 'DF-MP2',
'DCFT',
'OMP2',
'OMP3',
'MP3',
'MP2.5',
'OMP2.5',
'CEPA0',
'OCEPA',
'BP86',
]
random.shuffle(Earray)
for method in Earray:
water.reset_point_group(sym)
water.fix_orientation(1)
water.update_geometry()
banner('Testing %s' % (method))
ans = gradient(method)
print('%16s\t%s\t%s\t%s' % (method, water.schoenflies_symbol(), get_variable('CURRENT ENERGY') - ans, ans))
clean()
#-------------------------------------------------------------------------------------------
print(' Checking gradient methods (excited state) ...')
Earray = [
'EOM-CCSD',
]
random.shuffle(Earray)
set basis 6-31g
set roots_per_irrep [1, 1]
#set roots_per_irrep [1]
for method in Earray:
water.reset_point_group(sym)
water.fix_orientation(1)
water.update_geometry()
banner('Testing %s' % (method))
ans = gradient(method)
print('%16s\t%s\t%s\t%s' % (method, water.schoenflies_symbol(), get_variable('CURRENT ENERGY') - ans, ans))
clean()
#-------------------------------------------------------------------------------------------
print(' Checking energy methods (ground state) ...')
Earray = [
'SCF',
'CONV-MP2',
'DF-MP2',
'MCSCF',
'CC2',
'CCSD',
'BCCD',
'CC3',
'CCSD(T)',
'BCCD(T)',
'MP3',
# 'ZAPT3',
# 'CISD',
# 'FCI',
'DCFT',
'MP2.5',
'OCEPA',
'CEPA0',
'BP86',
'B2PLYP-D',
]
random.shuffle(Earray)
set basis sto-3g
for method in Earray:
water.reset_point_group(sym)
water.fix_orientation(1)
water.update_geometry()
banner('Testing %s' % (method))
ans = energy(method)
print('%16s\t%s\t%s\t%s' % (method, water.schoenflies_symbol(), get_variable('CURRENT ENERGY') - ans, ans))
clean()
#-------------------------------------------------------------------------------------------
print(' Checking energy methods (ground state, non-minimal basis) ...')
set basis 6-31g
Earray = [
# 'MP4',
# 'MP4(SDQ)',
# 'CEPA(0)',
# 'CEPA(1)',
# 'CEPA(3)',
# 'ACPF',
# 'AQCC',
# 'SDCI',
# 'DCI',
# 'FNO-DF-CCSD(T)',
]
random.shuffle(Earray)
for method in Earray:
water.reset_point_group(sym)
water.fix_orientation(1)
water.update_geometry()
banner('Testing %s' % (method))
ans = energy(method)
print('%16s\t%s\t%s\t%s' % (method, water.schoenflies_symbol(), get_variable('CURRENT ENERGY') - ans, ans))
clean()
#-------------------------------------------------------------------------------------------
print(' Checking energy methods (excited state) ...')
set roots_per_irrep [1, 1]
#set roots_per_irrep [1]
set basis sto-3g
Earray = [
# 'ADC',
# 'EOM-CC2',
'EOM-CCSD',
'EOM-CC3',
]
random.shuffle(Earray)
for method in Earray:
water.reset_point_group(sym)
water.fix_orientation(1)
water.update_geometry()
banner('Testing %s' % (method))
ans = energy(method)
print('%16s\t%s\t%s\t%s' % (method, water.schoenflies_symbol(), get_variable('CURRENT ENERGY') - ans, ans))
clean()
#-------------------------------------------------------------------------------------------
print(' Checking energy methods (sapt) ...')
molecule water {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
--
0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561
units angstrom
}
set basis sto-3g
Earray = [
# 'SAPT0',
# 'SAPT2+3',
# 'SAPT0-CT',
# 'SAPT2+(CCD)-CT',
]
random.shuffle(Earray)
for method in Earray:
water.reset_point_group(sym)
water.fix_orientation(1)
water.update_geometry()
banner('Testing %s' % (method))
ans = energy(method)
print('%16s\t%s\t%s\t%s' % (method, water.schoenflies_symbol(), get_variable('CURRENT ENERGY') - ans, ans))
clean()
compare_values(0.0, 0.0, 3, 'Nothing segfaulted')
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