/usr/share/psi4/samples/dcft-grad1/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 | #! DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set
ref_vals_dc06 = [ #TEST
[ 0.000000000000, 0.000000000000, -0.065140460923], #TEST
[ 0.000000000000, 0.000000000000, 0.065140460923] #TEST
] #TEST
ref_vals_odc06= [ #TEST
[ 0.000000000000, 0.000000000000, -0.056944434749], #TEST
[ 0.000000000000, 0.000000000000, 0.056944434749] #TEST
] #TEST
ref_vals_odc12= [ #TEST
[ 0.000000000000, 0.000000000000, -0.070863321661], #TEST
[ 0.000000000000, 0.000000000000, 0.070863321661] #TEST
] #TEST
ref_vals_odc13= [ #TEST
[ 0.000000000000, 0.000000000000, -0.077544709375 ], #TEST
[ 0.000000000000, 0.000000000000, 0.077544709375 ] #TEST
] #TEST
ref_dc06 = psi4.Matrix(2, 3) #TEST
ref_odc06= psi4.Matrix(2, 3) #TEST
ref_odc12= psi4.Matrix(2, 3) #TEST
ref_odc13= psi4.Matrix(2, 3) #TEST
ref_dc06.set(ref_vals_dc06) #TEST
ref_odc06.set(ref_vals_odc06) #TEST
ref_odc12.set(ref_vals_odc12) #TEST
ref_odc13.set(ref_vals_odc13) #TEST
molecule o2 {
0 3
O
O 1 R
units bohr
R = 2.400
}
set {
basis cc-pvdz
r_convergence 11
diis_start_convergence 1e-2
qc_coupling true
reference uhf
}
#AO_BASIS = NONE
set ao_basis none
set dcft_functional dc-06
set algorithm simultaneous
grad_sim = gradient('dcft')
compare_matrices(ref_dc06, grad_sim, 8, "DC-06 analytic gradient (simultaneous, ao_basis=none)") #TEST
set ao_basis none
set dcft_functional dc-06
set algorithm qc
grad_qc = gradient('dcft')
compare_matrices(ref_dc06, grad_qc, 8, "DC-06 analytic gradient (qc, ao_basis=none)") #TEST
set ao_basis none
set dcft_functional odc-06
set algorithm simultaneous
grad_odc06 = gradient('dcft')
compare_matrices(ref_odc06, grad_odc06, 8, "ODC-06 analytic gradient (simultaneous, ao_basis=none)") #TEST
set ao_basis none
set dcft_functional odc-06
set algorithm qc
grad_odc06 = gradient('dcft')
compare_matrices(ref_odc06, grad_odc06, 8, "ODC-06 analytic gradient (qc, ao_basis=none)") #TEST
set ao_basis none
set dcft_functional odc-12
set algorithm simultaneous
grad_odc12 = gradient('dcft')
compare_matrices(ref_odc12, grad_odc12, 8, "ODC-12 analytic gradient (simultaneous, ao_basis=none)") #TEST
set ao_basis none
set dcft_functional odc-12
set algorithm qc
grad_odc12 = gradient('dcft')
compare_matrices(ref_odc12, grad_odc12, 8, "ODC-12 analytic gradient (qc, ao_basis=none)") #TEST
set ao_basis none
set dcft_functional odc-13
set algorithm simultaneous
grad_odc13 = gradient('dcft')
compare_matrices(ref_odc13, grad_odc13, 8, "ODC-13 analytic gradient (simultaneous, ao_basis=none)") #TEST
set ao_basis none
set dcft_functional odc-13
set algorithm qc
grad_odc13 = gradient('dcft')
compare_matrices(ref_odc13, grad_odc13, 8, "ODC-13 analytic gradient (qc, ao_basis=none)") #TEST
#AO_BASIS = DISK
set ao_basis disk
set dcft_functional dc-06
set algorithm simultaneous
grad_sim = gradient('dcft')
compare_matrices(ref_dc06, grad_sim, 8, "DC-06 analytic gradient (simultaneous, ao_basis=disk)") #TEST
set ao_basis disk
set dcft_functional odc-06
set algorithm simultaneous
grad_odc06 = gradient('dcft')
compare_matrices(ref_odc06, grad_odc06, 8, "ODC-06 analytic gradient (simultaneous, ao_basis=disk)") #TEST
set ao_basis disk
set dcft_functional odc-12
set algorithm simultaneous
grad_odc12 = gradient('dcft')
compare_matrices(ref_odc12, grad_odc12, 8, "ODC-12 analytic gradient (simultaneous, ao_basis=disk)") #TEST
set ao_basis disk
set dcft_functional odc-13
set algorithm simultaneous
grad_odc13 = gradient('dcft')
compare_matrices(ref_odc13, grad_odc13, 8, "ODC-13 analytic gradient (simultaneous, ao_basis=disk)") #TEST
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