/usr/share/psi4/samples/pywrap-alias/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 | #! Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
molecule He2 {
0 1
He
He 1 1.0
}
set {
basis 6-31g
g_convergence gau
mp2_type conv # no fitting bases for helium
scf_type pk # no fitting bases for helium
#df_scf_guess cc-pvdz-ri
df_scf_guess false
}
set scf {
e_convergence 8
}
set occ do_scs on
banner('gold standard')
energy(sherrill_gold_standard)
compare_values(-5.66406119, get_variable('CBS TOTAL ENERGY'), 7, "[1] Au std") #TEST
clean()
#banner('scf')
#energy('SCF')
#compare_values(-5.551087929000, get_variable('SCF TOTAL ENERGY'), 7, "SCF sp") #TEST
#clean()
banner('mp2')
energy('mp2')
compare_values(-5.573453229993, get_variable('MP2 TOTAL ENERGY'), 7, "[2] MP2 sp") #TEST
compare_values(-0.02232850726021, get_variable('MP2 OPPOSITE-SPIN CORRELATION ENERGY'), 7, " MP2 route check") #TEST
# this second check will fail if a request for a mp2 calc gets routed to detci, rather than the mp2 module
clean()
banner('mp3')
energy('mp3')
compare_values(-5.57903326861, get_variable('MP3 TOTAL ENERGY'), 7, '[3] MP3 occ') #TEST
compare_values(-0.025155295755, get_variable('MP2.5 CORRELATION ENERGY'), 6, ' MP3 route check') #TEST
set reference uhf
set_variable('MP3 TOTAL ENERGY',0.0)
energy('mp3')
compare_values(-5.57903326861, get_variable('MP3 TOTAL ENERGY'), 7, '[4] MP3 detci (energy and route check)') #TEST
set reference rhf
clean()
banner('mp4')
energy('mp4')
compare_values(-5.58040727035, get_variable('MP4 TOTAL ENERGY'), 7, '[5] MP4 fnocc') #TEST
clean()
banner('mp11')
energy('mp11')
compare_values(-5.580830858501, get_variable('MP11 TOTAL ENERGY'), 7, "[6] MP11 sp") #TEST
clean()
banner('zapt4')
energy('zapt4')
compare_values(-5.580407221960, get_variable('ZAPT4 TOTAL ENERGY'), 7, "[7] ZAPT4 sp") #TEST
clean()
banner('fci')
energy('fci')
compare_values(-5.580830850570, get_variable('FCI TOTAL ENERGY'), 7, "[8] FCI sp") #TEST
clean()
banner('mp2.5')
energy('mp2.5')
compare_values(-5.576243225099, get_variable('MP2.5 TOTAL ENERGY'), 7, "[9] MP2.5 sp") #TEST
clean()
banner('cbs()')
set scf_type pk
energy(cbs, scf_type='scf', scf_basis='cc-pvdz')
compare_values(-5.55609846, get_variable('CBS TOTAL ENERGY'), 7, "[10] cbs()") #TEST
clean()
set {
basis sto-3g
df_basis_scf cc-pVDZ-JKFIT
scf_type df
e_convergence 8
}
# Try something other than scf
banner('db()')
database('scf','S22',subset=[2,8],benchmark='S22A')
compare_values(0.604937374581, get_variable('S22 DATABASE MEAN ABSOLUTE DEVIATION'), 5, "[11] db()") #TEST
clean()
set {
basis 6-31g
scf_type pk
}
banner('cisd')
energy('cisd',molecule=He2)
compare_values(-5.580709674676, get_variable('CISD TOTAL ENERGY'), 7, "[12] CISD sp") #TEST
clean()
#banner('opt(cbs())')
#optimize('scf',opt_func=cbs,scf_basis='sto-3g',scf_scheme=highest_1)
#compare_values(-5.615567415914, get_variable('SCF TOTAL ENERGY'), 6, 'opt(cbs())') #TEST
#clean()
banner('opt(arbitraryorder())')
optimize('mp3')
compare_values(-5.738452948227, get_variable('MP3 TOTAL ENERGY'), 5, '[13] opt(mp3())') #TEST
compare_values(-5.738452948227, get_variable('CURRENT ENERGY'), 5, '[13b] opt(mp3())') #TEST
#molecule h2o {
# O
# H 1 1.0
# H 1 1.0 2 104.5
#}
#set basis sto-3g
#energy('b3lyp-d')
#compare_values(-75.319769478, get_variable('CURRENT ENERGY'), 7, 'B3LYP-D2 sp') #TEST
|