/usr/share/psi4/samples/pywrap-all/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! Intercalls among python wrappers- database, cbs, optimize, energy, etc.
#! Though each call below functions individually, running them all in sequence or
#! mixing up the sequence is aspirational at present.
#! Also aspirational is using the intended types of gradients.
ref_DB_E = 0.016075135344 #TEST
ref_DB_CBS_E = 0.034877478903 #TEST
ref_CBS_E = -1.148830624581 #TEST
ref_CBS_E_postopt = -1.17444630 #TEST
ref_OPT_E_0 = -1.140254531567 #TEST
ref_OPT_E_1 = -1.122959828171 #TEST
ref_DB_OPT_E_BASIC = 37075.200420269888 #TEST
ref_DB_OPT_E_S22 = 4.636003565957 #TEST
ref_OPT_CBS_E_0 = -1.174446301062 #TEST
ref_CDS_CBS_E_0 = -1.17526597 #TEST
molecule h2 {
H
H 1 1.00
}
set {
BASIS 3-21G
REFERENCE RHF
SCF_TYPE PK
PRINT 1
E_CONVERGENCE 9
D_CONVERGENCE 8
R_CONVERGENCE 8
JOBTYPE SP
GUESS CORE
}
banner('Test [1] optimize(cbs(energy()))')
E, wfn = optimize(cbs, corl_wfn='mp2', corl_basis='cc-pv[dt]z', delta_wfn='ccsd', delta_basis='3-21g', return_wfn=True, dertype=0)
compare_values(ref_OPT_CBS_E_0, get_variable('CBS TOTAL ENERGY'), 5, "[1b] Wrapper optimize(cbs(), dertype=0)") #TEST
compare_values(0.0, wfn.gradient().rms(), 3, '[1a] rms gradient') #TEST
wfn.gradient().print_out()
banner('Test [2] database(energy())')
set basis_guess sto-3g
set mp2_type conv
set df_scf_guess false
db('mp2','RGC10',subset=['HeHe-0.85','HeHe-1.0'],tabulate=['mp2 total energy'])
compare_values(ref_DB_E, get_variable('RGC10 DATABASE ROOT-MEAN-SQUARE DEVIATION'), 5, "[2] Wrapper database() incl. castup") #TEST
revoke_global_option_changed('BASIS_GUESS')
banner('Test [3] database(cbs(energy()))')
db(cbs, 'RGC10', corl_wfn='mp2', subset=['HeHe-0.85','HeHe-1.0'],tabulate=['mp2 total energy','current energy'],corl_basis='cc-pV[DT]Z',corl_scheme=corl_xtpl_helgaker_2,delta_wfn='ccsd(t)',delta_basis='3-21g')
compare_values(ref_DB_CBS_E, get_variable('RGC10 DATABASE ROOT-MEAN-SQUARE DEVIATION'), 5, "[3] Wrapper database(cbs())") #TEST
db('mp2/cc-pV[DT]Z + d:ccsd(t)/3-21g', 'RGC10', subset=['HeHe-0.85','HeHe-1.0'],tabulate=['mp2 total energy','current energy'])
compare_values(ref_DB_CBS_E, get_variable('RGC10 DATABASE ROOT-MEAN-SQUARE DEVIATION'), 5, "[3b] Wrapper database(cbs())") #TEST
banner('Test [4] cbs(energy())')
# for h2 geom after optimization in [1]
energy(cbs, corl_wfn='mp2',corl_basis='cc-pv[dt]z',corl_scheme=corl_xtpl_helgaker_2,delta_wfn='ccsd',delta_basis='3-21g',delta2_wfn='ccsd(t)',delta2_wfn_lesser='ccsd',delta2_basis='3-21g')
compare_values(ref_CBS_E_postopt, get_variable('CBS TOTAL ENERGY'), 7, "[4] Wrapper cbs()") #TEST
banner('Test [5] opt(energy())')
# TODO switch to mp2 once gradients thoroughly working again
optimize('mp2',dertype='none')
compare_values(ref_OPT_E_0, get_variable('CURRENT ENERGY'), 7, "[5] Wrapper optimize(dertype=0)") #TEST
banner('Test [6] opt(energy())')
optimize('scf')
compare_values(ref_OPT_E_1, get_variable('CURRENT ENERGY'), 7, "[6] Wrapper optimize()") #TEST
banner('Test [7] opt(energy())')
h2.reset_point_group('c1')
h2.fix_orientation(True)
h2.update_geometry()
# By pure chance there is a funny false super-tight convergence in the
# SCF below if we read the previous SCF orbitals. I seem to have avoided
# it by upping E_CONVERGENCE to 9 above, we'll see if that holds -CDS
optimize('mp2')
compare_values(ref_OPT_E_0, get_variable('CURRENT ENERGY'), 7, "[7] Wrapper optimize()") #TEST
banner('Test [8] database(opt(energy()))')
db('mp2','S22',db_func=optimize,subset=[1],tabulate=['mp2 total energy','current energy'])
compare_values(ref_DB_OPT_E_S22, get_variable('S22 DATABASE ROOT-MEAN-SQUARE DEVIATION'), 3, "[8] Wrapper database(optimize())") #TEST
banner('Test [9] alias(cbs(energy()))')
energy(sherrill_gold_standard)
compare_values(ref_CDS_CBS_E_0, get_variable("CBS TOTAL ENERGY"), 6, '[9] Aliased wrapper calling cbs()') #TEST
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