psi4-data 1:1.1-5 / usr / share / psi4 / samples / options1 / input.dat

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/usr/share/psi4/samples/options1/input.dat is in psi4-data 1:1.1-5.

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#! check all variety of options parsing

var = 'E_CONVERGENCE'
descrip = 'global conv double kw '

set E_CONVERGENCE 5.5e-4
set E_CONVERGENCE .00055
set E_CONVERGENCE 0.00055
set E_CONVERGENCE 5e-4
set E_CONVERGENCE 4
set E_CONVERGENCE 1
set E_CONVERGENCE 0
set E_CONVERGENCE 0.0


var = 'CHOLESKY_TOLERANCE'
descrip = 'local conv double kw '

set scf CHOLESKY_TOLERANCE 5.5e-4
set scf CHOLESKY_TOLERANCE .00055
set scf CHOLESKY_TOLERANCE 0.00055
set scf CHOLESKY_TOLERANCE 5e-4
set scf CHOLESKY_TOLERANCE 4
set scf CHOLESKY_TOLERANCE 1
set scf CHOLESKY_TOLERANCE 0
set scf CHOLESKY_TOLERANCE 0.0


var = 'SCF_MEM_SAFETY_FACTOR'
descrip = 'global double kw '

set SCF_MEM_SAFETY_FACTOR 5.5e-4
set SCF_MEM_SAFETY_FACTOR .00055
set SCF_MEM_SAFETY_FACTOR 0.00055
set SCF_MEM_SAFETY_FACTOR 5e-4
set SCF_MEM_SAFETY_FACTOR 4
set SCF_MEM_SAFETY_FACTOR 0
set SCF_MEM_SAFETY_FACTOR 0.0


var = 'DIIS_MAX_VECS'
descrip = 'global int kw '

set DIIS_MAX_VECS 4
set DIIS_MAX_VECS 0
set DIIS_MAX_VECS -2
set DIIS_MAX_VECS 4.0
set DIIS_MAX_VECS 0.0
set DIIS_MAX_VECS -2.0


var = 'GUESS'
descrip = 'global string kw '

set GUESS AUTO
set guess gwh

var = 'SOSCF'
descrip = 'global bool kw '

set soscf true
set soscf True
set soscf 1
set soscf yes
set soscf ON
set soscf false
set soscf False
set soscf 0
set soscf NO
set soscf off


var = 'MOM_OCC'
descrip = 'global single array kw '

set mom_occ [1, 2.0, 'cat', dog, 5e-2]
asdf = get_option('SCF', var)
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)
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

set basis cc-pvtz
set scf_type df
set scf soscf_max_iter 8

clean_options()

# 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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