/usr/share/psi4/samples/ci-property/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 | #! CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)
molecule no3 {
-1 3
O 0.000000000000 0.000000000000 1.352965563729
N 0.000000000000 0.000000000000 0.099633131563
O -0.000000000000 1.006816424330 -0.720095709717
O 0.000000000000 -1.006816424330 -0.720095709717
}
set {
reference rohf
basis 6-31G*
e_convergence 10
frozen_docc [3, 0, 0, 2]
restricted_docc [4, 1, 1, 1]
active [3, 0, 2, 3]
mcscf_diis_start 7
mcscf_diis_max_vecs 4
avg_states [0, 1]
num_roots 2
mcscf_type df
mcscf_r_convergence 1.e-4
mcscf_e_convergence 1.e-5
ci_maxiter 24
h0_blocksize 1000
}
no3.update_geometry()
no3.print_out()
compare_values(115.503632390134896, no3.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
props = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES',
'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES',
'MO_EXTENTS', 'GRID_FIELD', 'GRID_ESP', 'ESP_AT_NUCLEI',
'MULTIPOLE(3)', 'NO_OCCUPATIONS',
'TRANSITION_DIPOLE', 'TRANSITION_QUADRUPOLE']
fci_energy = prop('FCI', properties=props)
compare_values(fci_energy, -278.7924561878957, 6, 'FCI Energy') #TEST
compare_values(psi4.get_variable('CI DIPOLE Y'), 0.000000000000, 4, "FCI DIPOLE Y") #TEST
compare_values(psi4.get_variable('CI DIPOLE Z'), 1.908946764853, 4, "FCI DIPOLE Z") #TEST
compare_values(psi4.get_variable('CI QUADRUPOLE XX'), -22.395945512510, 4, "FCI QUADRUPOLE XX") #TEST
compare_values(psi4.get_variable('CI QUADRUPOLE YY'), -27.774201286760, 4, "FCI QUADRUPOLE YY") #TEST
compare_values(psi4.get_variable('CI QUADRUPOLE ZZ'), -29.166055634625, 4, "FCI QUADRUPOLE ZZ") #TEST
compare_values(psi4.get_variable('CI QUADRUPOLE YZ'), 0.000000000000, 4, "FCI QUADRUPOLE YZ") #TEST
compare_values(psi4.get_variable('CI ROOT 0 DIPOLE Y'), 0.000000000000, 4, "CI ROOT 0 DIPOLE Y") #TEST
compare_values(psi4.get_variable('CI ROOT 0 DIPOLE Z'), -0.483503167660, 4, "CI ROOT 0 DIPOLE Z") #TEST
compare_values(psi4.get_variable('CI ROOT 0 QUADRUPOLE XX'), -22.419106552690, 4, "CI ROOT 0 QUADRUPOLE XX") #TEST
compare_values(psi4.get_variable('CI ROOT 0 QUADRUPOLE YY'), -26.694665553619, 4, "CI ROOT 0 QUADRUPOLE YY") #TEST
compare_values(psi4.get_variable('CI ROOT 0 QUADRUPOLE ZZ'), -30.482314878839, 4, "CI ROOT 0 QUADRUPOLE ZZ") #TEST
compare_values(psi4.get_variable('CI ROOT 0 QUADRUPOLE YZ'), 0.000000000000, 4, "CI ROOT 0 QUADRUPOLE YZ") #TEST
compare_values(psi4.get_variable('CI ROOT 1 DIPOLE Y'), 0.000000000000, 4, "CI ROOT 1 DIPOLE Y") #TEST
compare_values(psi4.get_variable('CI ROOT 1 DIPOLE Z'), 4.301396697365, 4, "CI ROOT 1 DIPOLE Z") #TEST
compare_values(psi4.get_variable('CI ROOT 1 QUADRUPOLE XX'), -22.372784472330, 4, "CI ROOT 1 QUADRUPOLE XX") #TEST
compare_values(psi4.get_variable('CI ROOT 1 QUADRUPOLE YY'), -28.853737019899, 4, "CI ROOT 1 QUADRUPOLE YY") #TEST
compare_values(psi4.get_variable('CI ROOT 1 QUADRUPOLE ZZ'), -27.849796390412, 4, "CI ROOT 1 QUADRUPOLE ZZ") #TEST
compare_values(psi4.get_variable('CI ROOT 1 QUADRUPOLE YZ'), 0.000000000000, 4, "CI ROOT 1 QUADRUPOLE YZ") #TEST
compare_values(abs(psi4.get_variable('CI ROOT 0 -> ROOT 1 DIPOLE Y')), 0.000000000000, 4, "CI ROOT 0 -> ROOT 1 DIPOLE Y") #TEST
compare_values(abs(psi4.get_variable('CI ROOT 0 -> ROOT 1 DIPOLE Z')), 0.425513677544, 4, "CI ROOT 0 -> ROOT 1 DIPOLE Z") #TEST
compare_values(abs(psi4.get_variable('CI ROOT 0 -> ROOT 1 QUADRUPOLE XX')), 0.016387859082, 4, "CI ROOT 0 -> ROOT 1 QUADRUPOLE XX") #TEST
compare_values(abs(psi4.get_variable('CI ROOT 0 -> ROOT 1 QUADRUPOLE YY')), 0.573374390021, 4, "CI ROOT 0 -> ROOT 1 QUADRUPOLE YY") #TEST
compare_values(abs(psi4.get_variable('CI ROOT 0 -> ROOT 1 QUADRUPOLE ZZ')), 0.677526505530, 4, "CI ROOT 0 -> ROOT 1 QUADRUPOLE ZZ") #TEST
compare_values(abs(psi4.get_variable('CI ROOT 0 -> ROOT 1 QUADRUPOLE YZ')), 0.000000000000, 4, "CI ROOT 0 -> ROOT 1 QUADRUPOLE YZ") #TEST
cas_energy = prop('CASSCF', properties=props) #TEST
compare_values(-278.778339189657800, cas_energy, 6, 'CASSCF Energy') #TEST
compare_values(psi4.get_variable('CASSCF DIPOLE Y'), 0.000000000000, 2, "CASSCF DIPOLE Y") #TEST
compare_values(psi4.get_variable('CASSCF DIPOLE Z'), 1.994979146421, 2, "CASSCF DIPOLE Z") #TEST
compare_values(psi4.get_variable('CASSCF QUADRUPOLE XX'), -22.404898239966, 2, "CASSCF QUADRUPOLE XX") #TEST
compare_values(psi4.get_variable('CASSCF QUADRUPOLE YY'), -27.936106983618, 2, "CASSCF QUADRUPOLE YY") #TEST
compare_values(psi4.get_variable('CASSCF QUADRUPOLE ZZ'), -28.338138881212, 2, "CASSCF QUADRUPOLE ZZ") #TEST
compare_values(psi4.get_variable('CASSCF QUADRUPOLE YZ'), 0.000000000000, 2, "CASSCF QUADRUPOLE YZ") #TEST
compare_values(psi4.get_variable('CASSCF ROOT 1 DIPOLE Y'), 0.000000000000, 2, "CASSCF ROOT 1 DIPOLE Y") #TEST
compare_values(psi4.get_variable('CASSCF ROOT 1 DIPOLE Z'), 4.462471853372, 2, "CASSCF ROOT 1 DIPOLE Z") #TEST
compare_values(psi4.get_variable('CASSCF ROOT 1 QUADRUPOLE XX'), -22.295623175859, 2, "CASSCF ROOT 1 QUADRUPOLE XX") #TEST
compare_values(psi4.get_variable('CASSCF ROOT 1 QUADRUPOLE YY'), -29.286904330283, 2, "CASSCF ROOT 1 QUADRUPOLE YY") #TEST
compare_values(psi4.get_variable('CASSCF ROOT 1 QUADRUPOLE ZZ'), -27.288580048926, 2, "CASSCF ROOT 1 QUADRUPOLE ZZ") #TEST
compare_values(psi4.get_variable('CASSCF ROOT 1 QUADRUPOLE YZ'), 0.000000000000, 4, "CASSCF ROOT 1 QUADRUPOLE YZ") #TEST
#name = 'CASSCF' #TEST
#prop_list = [] #TEST
#for dip in ['Y', 'Z']: #TEST
# prop_list.append(name + ' DIPOLE ' + dip) #TEST
#for quad in ['XX', 'YY', 'ZZ', 'YZ']: #TEST
# prop_list.append(name + ' QUADRUPOLE ' + quad) #TEST
# #TEST
#for p in prop_list: #TEST
# val = psi4.get_variable(p) #TEST
# pstring = "compare_values(psi4.get_variable(" #TEST
# pstring += "'" + p + "'" #TEST
# pstring += '), %14.12f, 4, "' % val #TEST
# pstring += p #TEST
# pstring += '")' #TEST
# print pstring #TEST
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