/usr/share/psi4/samples/options1/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 | #! check all variety of options parsing
var = 'E_CONVERGENCE'
descrip = 'global conv double kw '
set E_CONVERGENCE 5.5e-4
compare_values(get_option('SCF', var), 0.000550, 6, descrip + 'set as sci float') #TEST
set E_CONVERGENCE .00055
compare_values(get_option('SCF', var), 0.000550, 6, descrip + 'set as float') #TEST
set E_CONVERGENCE 0.00055
compare_values(get_option('SCF', var), 0.000550, 6, descrip + 'set as float') #TEST
set E_CONVERGENCE 5e-4
compare_values(get_option('SCF', var), 0.000500, 6, descrip + 'set as sci int') #TEST
set E_CONVERGENCE 4
compare_values(get_option('SCF', var), 0.000100, 6, descrip + 'set as exponent int') #TEST
set E_CONVERGENCE 1
compare_values(get_option('SCF', var), 0.100000, 6, descrip + 'set as exponent int') #TEST
set E_CONVERGENCE 0
compare_values(get_option('SCF', var), 1.000000, 6, descrip + 'set as zero int') #TEST
set E_CONVERGENCE 0.0
compare_values(get_option('SCF', var), 0.000000, 6, descrip + 'set as zero float') #TEST
var = 'CHOLESKY_TOLERANCE'
descrip = 'local conv double kw '
set scf CHOLESKY_TOLERANCE 5.5e-4
compare_values(get_option('SCF', var), 0.000550, 6, descrip + 'set as sci float') #TEST
set scf CHOLESKY_TOLERANCE .00055
compare_values(get_option('SCF', var), 0.000550, 6, descrip + 'set as float') #TEST
set scf CHOLESKY_TOLERANCE 0.00055
compare_values(get_option('SCF', var), 0.000550, 6, descrip + 'set as float') #TEST
set scf CHOLESKY_TOLERANCE 5e-4
compare_values(get_option('SCF', var), 0.000500, 6, descrip + 'set as sci int') #TEST
set scf CHOLESKY_TOLERANCE 4
compare_values(get_option('SCF', var), 0.000100, 6, descrip + 'set as exponent int') #TEST
set scf CHOLESKY_TOLERANCE 1
compare_values(get_option('SCF', var), 0.100000, 6, descrip + 'set as exponent int') #TEST
set scf CHOLESKY_TOLERANCE 0
compare_values(get_option('SCF', var), 1.000000, 6, descrip + 'set as zero int') #TEST
set scf CHOLESKY_TOLERANCE 0.0
compare_values(get_option('SCF', var), 0.000000, 6, descrip + 'set as zero float') #TEST
var = 'SCF_MEM_SAFETY_FACTOR'
descrip = 'global double kw '
set SCF_MEM_SAFETY_FACTOR 5.5e-4
compare_values(get_option('SCF', var), 0.000550, 6, descrip + 'set as sci float') #TEST
set SCF_MEM_SAFETY_FACTOR .00055
compare_values(get_option('SCF', var), 0.000550, 6, descrip + 'set as float') #TEST
set SCF_MEM_SAFETY_FACTOR 0.00055
compare_values(get_option('SCF', var), 0.000550, 6, descrip + 'set as float') #TEST
set SCF_MEM_SAFETY_FACTOR 5e-4
compare_values(get_option('SCF', var), 0.000500, 6, descrip + 'set as sci int') #TEST
set SCF_MEM_SAFETY_FACTOR 4
compare_values(get_option('SCF', var), 4.000000, 6, descrip + 'set as int') #TEST
set SCF_MEM_SAFETY_FACTOR 0
compare_values(get_option('SCF', var), 0.000000, 6, descrip + 'set as zero int') #TEST
set SCF_MEM_SAFETY_FACTOR 0.0
compare_values(get_option('SCF', var), 0.000000, 6, descrip + 'set as zero float') #TEST
var = 'DIIS_MAX_VECS'
descrip = 'global int kw '
set DIIS_MAX_VECS 4
compare_integers(get_option('SCF', var), 4, descrip + 'set as pos float') #TEST
set DIIS_MAX_VECS 0
compare_integers(get_option('SCF', var), 0, descrip + 'set as zero float') #TEST
set DIIS_MAX_VECS -2
compare_integers(get_option('SCF', var), -2, descrip + 'set as neg float') #TEST
set DIIS_MAX_VECS 4.0
compare_integers(get_option('SCF', var), 4, descrip + 'set as pos int') #TEST
set DIIS_MAX_VECS 0.0
compare_integers(get_option('SCF', var), 0, descrip + 'set as zero int') #TEST
set DIIS_MAX_VECS -2.0
compare_integers(get_option('SCF', var), -2, descrip + 'set as neg int') #TEST
var = 'GUESS'
descrip = 'global string kw '
set GUESS AUTO
compare_strings('AUTO', get_option('SCF', var), descrip + 'set as def str') #TEST
set guess gwh
compare_strings('GWH', get_option('SCF', var), descrip + 'set as nondef str') #TEST
var = 'SOSCF'
descrip = 'global bool kw '
set soscf true
compare_integers(1, get_option('SCF', var), descrip + 'set as true') #TEST
set soscf True
compare_integers(1, get_option('SCF', var), descrip + 'set as True') #TEST
set soscf 1
compare_integers(1, get_option('SCF', var), descrip + 'set as 1') #TEST
set soscf yes
compare_integers(1, get_option('SCF', var), descrip + 'set as yes') #TEST
set soscf ON
compare_integers(1, get_option('SCF', var), descrip + 'set as ON') #TEST
set soscf false
compare_integers(0, get_option('SCF', var), descrip + 'set as false') #TEST
set soscf False
compare_integers(0, get_option('SCF', var), descrip + 'set as False') #TEST
set soscf 0
compare_integers(0, get_option('SCF', var), descrip + 'set as 0') #TEST
set soscf NO
compare_integers(0, get_option('SCF', var), descrip + 'set as NO') #TEST
set soscf off
compare_integers(0, get_option('SCF', var), descrip + 'set as off') #TEST
var = 'MOM_OCC'
descrip = 'global single array kw '
set mom_occ [1, 2.0, 'cat', dog, 5e-2]
asdf = get_option('SCF', var)
compare_integers(1, asdf[0], descrip + 'int element') #TEST
compare_values(2.0, asdf[1], 6, descrip + 'float element') #TEST
compare_strings('CAT', asdf[2], descrip + 'string element') #TEST
compare_strings('DOG', asdf[3], descrip + 'unquoted string element') #TEST
compare_values(0.05, asdf[4], 6, descrip + 'sci float element') #TEST
print(asdf, type(asdf), [type(v) for v in asdf])
var = 'MOM_OCC'
descrip = 'global nested array kw '
set mom_occ [[1, 2.0, 'cat', dog, 5e-2], [1, 2, 7, 8]]
asdf = get_option('SCF', var)
compare_integers(1, asdf[0][0], descrip + 'int element') #TEST
compare_values(2.0, asdf[0][1], 6, descrip + 'float element') #TEST
compare_strings('CAT', asdf[0][2], descrip + 'string element') #TEST
compare_strings('DOG', asdf[0][3], descrip + 'unquoted string element') #TEST
compare_values(0.05, asdf[0][4], 6, descrip + 'sci float element') #TEST
print(asdf, type(asdf), [type(v) for v in asdf[0]])
# Boost: [[1, 2.0, 'CAT', 'DOG', 0.05], [1, 2, 7, 8]] <type 'list'> [<type 'int'>, <type 'float'>, <type 'str'>, <type 'str'>, <type 'float'>]
# Pybind: [[1L, 2.0, u'CAT', u'DOG', 0.05], [1L, 2L, 7L, 8L]] <type 'list'> [<type 'long'>, <type 'float'>, <type 'unicode'>, <type 'unicode'>, <type 'float'>]
# check clean_options() is doing its job
compare_strings('', get_global_option('BASIS'), 'glob opt empty') #TEST
compare_integers(0, has_global_option_changed('BASIS'), 'glob opt empty hc') #TEST
compare_strings('PK', get_option('SCF', 'SCF_TYPE'), 'loc opt empty') #TEST
compare_integers(0, has_option_changed('SCF', 'SCF_TYPE'), 'loc opt empty hc') #TEST
compare_integers(5, get_option('SCF', 'SOSCF_MAX_ITER'), 'lloc opt empty') #TEST
compare_integers(0, has_option_changed('SCF', 'SOSCF_MAX_ITER'), 'lloc opt empty hc') #TEST
compare_integers(5, get_local_option('SCF', 'SOSCF_MAX_ITER'), 'llloc opt empty') #TEST
compare_integers(0, has_local_option_changed('SCF', 'SOSCF_MAX_ITER'), 'llloc opt empty hc') #TEST
set basis cc-pvtz
set scf_type df
set scf soscf_max_iter 8
compare_strings('CC-PVTZ', get_global_option('BASIS'), 'glob opt filled') #TEST
compare_integers(1, has_global_option_changed('BASIS'), 'glob opt filled hc') #TEST
compare_strings('DF', get_option('SCF', 'SCF_TYPE'), 'loc opt filled') #TEST
compare_integers(1, has_option_changed('SCF', 'SCF_TYPE'), 'loc opt filled hc') #TEST
compare_integers(8, get_option('SCF', 'SOSCF_MAX_ITER'), 'lloc opt filled') #TEST
compare_integers(1, has_option_changed('SCF', 'SOSCF_MAX_ITER'), 'lloc opt filled hc') #TEST
compare_integers(8, get_local_option('SCF', 'SOSCF_MAX_ITER'), 'llloc opt filled') #TEST
compare_integers(1, has_local_option_changed('SCF', 'SOSCF_MAX_ITER'), 'llloc opt filled hc') #TEST
clean_options()
compare_strings('', get_global_option('BASIS'), 'glob opt reset') #TEST
compare_integers(0, has_global_option_changed('BASIS'), 'glob opt reset hc') #TEST
compare_strings('PK', get_option('SCF', 'SCF_TYPE'), 'loc opt reset') #TEST
compare_integers(0, has_option_changed('SCF', 'SCF_TYPE'), 'loc opt hc') #TEST
compare_integers(5, get_option('SCF', 'SOSCF_MAX_ITER'), 'lloc opt reset') #TEST
compare_integers(0, has_option_changed('SCF', 'SOSCF_MAX_ITER'), 'lloc opt reset hc') #TEST
compare_integers(5, get_local_option('SCF', 'SOSCF_MAX_ITER'), 'llloc opt reset') #TEST
compare_integers(0, has_local_option_changed('SCF', 'SOSCF_MAX_ITER'), 'llloc opt reset hc') #TEST
# check set_memory() wrapper
testm = {800000000: 800000000,
2004088624.9: 2004088624,
1.0e9: 1000000000,
'600 mb': 600000000,
'600.0 MiB': 629145600,
'.6 Gb': 600000000,
' 100000000kB ': 100000000000,
'2 eb': 2000000000000000000}
for t in testm:
fn_says = set_memory(t)
p4_says = get_memory()
compare_integers(testm[t], fn_says, '{}: {} == set == ret'.format(t, testm[t]))
compare_integers(testm[t], p4_says, '{}: {} == set == get'.format(t, testm[t]))
teste = [{}, [], "50 dogs", "4 giib", "1e5 gb", "5e5", 2000, "-4 GB", -5e5, '', '21986']
for t in teste:
works = 1
try:
fn_says = set_memory(t)
except ValidationError as e:
print(str(e))
works = 0
compare_integers(0, works, '{} no good as mem setting'.format(t))
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