/usr/share/doc/psi4/examples/pywrap-all.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 | #! 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.
memory 250 mb
molecule h2 {
H
H 1 1.00
}
set globals {
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()))')
optimize('mp2',func=cbs,corl_basis='cc-pv[dt]z',corl_scheme=corl_xtpl_helgaker_2,delta_wfn='ccsd',delta_basis='3-21g')
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'])
revoke_global_option_changed('BASIS_GUESS')
banner('Test [3] database(cbs(energy()))')
db('mp2','RGC10',func=cbs,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')
banner('Test [4] cbs(energy())')
# for h2 geom after optimization in [1]
cbs('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')
banner('Test [5] opt(energy())')
# TODO switch to mp2 once gradients thoroughly working again
optimize('mp2',dertype='none')
banner('Test [6] opt(energy())')
optimize('scf')
banner('Test [7] opt(energy())')
h2.reset_point_group('c1')
h2.fix_orientation(1)
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')
banner('Test [8] database(opt(energy()))')
db('mp2','S22',db_func=optimize,subset=[1],tabulate=['mp2 total energy','current energy'])
banner('Test [9] alias(cbs(energy()))')
sherrill_gold_standard()
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