/usr/share/psi4/samples/dft-psivar/test.in is in psi4-data 1:1.1-5.
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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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 | #! HF and DFT variants single-points on zmat methane, mostly to test that
#! PSI variables are set and computed correctly.
#! Now also testing that CSX harvesting PSI variables correctly
molecule meth {
0 1
C
H 1 CH2
H 1 CH2 2 HCH
H 1 CH2 2 HCH 3 120.0
H 1 CH2 2 HCH 3 240.0
CH2 = 1.099503
HCH = 109.471209
units angstrom
}
set basis 6-31g*
set scf_type df
set dft_radial_points 99
set dft_spherical_points 302
set scf e_convergence 8
set scf d_convergence 8
ref_nn = 13.3192671807114618 #TEST
ref_hf_1e = -79.4733850581794741 #TEST
ref_hf_2e = 25.9596108805441901 #TEST
ref_b3lyp_1e = -79.6166113095392944 #TEST
ref_b3lyp_2e = 31.3588340059263366 #TEST
ref_b3lyp_xc = -5.5797988602981317 #TEST
ref_b3lyp_d = -0.0011375959850045 #TEST
ref_b2plyp_1e = -79.5662307580948180 #TEST
ref_b2plyp_2e = 29.1404434159047234 #TEST
ref_b2plyp_xc = -3.2968844482848700 #TEST
ref_b2plyp_d = -0.0005958836111929 #TEST
ref_b2plyp_dh = -0.046404359527 #TEST
energy('scf')
compare_values(ref_nn, get_variable("Nuclear Repulsion Energy"), 6, "HF: NN") #TEST
compare_values(ref_hf_1e, get_variable("One-Electron Energy"), 6, "HF: 1e") #TEST
compare_values(ref_hf_2e, get_variable("Two-Electron Energy"), 6, "HF: 2e") #TEST
compare_values(ref_nn + ref_hf_1e + ref_hf_2e, get_variable("hf Total Energy"), 6, "HF: total HF") #TEST
compare_values(ref_nn + ref_hf_1e + ref_hf_2e, get_variable("SCF Total Energy"), 6, "HF: total SCF") #TEST
compare_csx() #TEST
clean()
energy('b3lyp')
compare_values(ref_nn, get_variable("Nuclear Repulsion Energy"), 6, "DFT: NN") #TEST
compare_values(ref_b3lyp_1e, get_variable("One-Electron Energy"), 6, "DFT: 1e") #TEST
compare_values(ref_b3lyp_2e, get_variable("Two-Electron Energy"), 6, "DFT: 2e") #TEST
compare_values(ref_b3lyp_xc, get_variable("DFT XC Energy"), 6, "DFT: XC") #TEST
compare_values(ref_nn + ref_b3lyp_1e + ref_b3lyp_2e + ref_b3lyp_xc, get_variable("DFT Functional Total Energy"), 6, "DFT: total FNCL") #TEST
compare_values(ref_nn + ref_b3lyp_1e + ref_b3lyp_2e + ref_b3lyp_xc, get_variable("SCF Total Energy"), 6, "DFT: total SCF") #TEST
compare_values(ref_nn + ref_b3lyp_1e + ref_b3lyp_2e + ref_b3lyp_xc, get_variable("DFT Total Energy"), 6, "DFT: total DFT") #TEST
compare_csx() #TEST
clean()
energy('b3lyp-d')
compare_values(ref_nn, get_variable("Nuclear Repulsion Energy"), 6, "DFT-D: NN") #TEST
compare_values(ref_b3lyp_1e, get_variable("One-Electron Energy"), 6, "DFT-D: 1e") #TEST
compare_values(ref_b3lyp_2e, get_variable("Two-Electron Energy"), 6, "DFT-D: 2e") #TEST
compare_values(ref_b3lyp_xc, get_variable("DFT XC Energy"), 6, "DFT-D: XC") #TEST
compare_values(ref_b3lyp_d, get_variable("dispersion correction Energy"), 6, "DFT-D: D") #TEST
compare_values(ref_nn + ref_b3lyp_1e + ref_b3lyp_2e + ref_b3lyp_xc, get_variable("DFT Functional Total Energy"), 6, "DFT-D: total FNCL") #TEST
compare_values(ref_nn + ref_b3lyp_1e + ref_b3lyp_2e + ref_b3lyp_xc + ref_b3lyp_d, get_variable("SCF Total Energy"), 6, "DFT-D: total SCF") #TEST
compare_values(ref_nn + ref_b3lyp_1e + ref_b3lyp_2e + ref_b3lyp_xc + ref_b3lyp_d, get_variable("DFT Total Energy"), 6, "DFT-D: total DFT") #TEST
compare_csx() #TEST
clean()
energy('b2plyp')
compare_values(ref_nn, get_variable("Nuclear Repulsion Energy"), 6, "DH-DFT: NN") #TEST
compare_values(ref_b2plyp_1e, get_variable("One-Electron Energy"), 6, "DH-DFT: 1e") #TEST
compare_values(ref_b2plyp_2e, get_variable("Two-Electron Energy"), 6, "DH-DFT: 2e") #TEST
compare_values(ref_b2plyp_xc, get_variable("DFT XC Energy"), 6, "DH-DFT: XC") #TEST
compare_values(ref_b2plyp_dh, get_variable("DOUBLE-hybrid correction Energy"), 6, "DH-DFT: DH") #TEST
compare_values(ref_nn + ref_b2plyp_1e + ref_b2plyp_2e + ref_b2plyp_xc, get_variable("DFT Functional Total Energy"), 6, "DH-DFT: total FNCL") #TEST
compare_values(ref_nn + ref_b2plyp_1e + ref_b2plyp_2e + ref_b2plyp_xc, get_variable("SCF Total Energy"), 6, "DH-DFT: total SCF") #TEST
compare_values(ref_nn + ref_b2plyp_1e + ref_b2plyp_2e + ref_b2plyp_xc + ref_b2plyp_dh, get_variable("DFT Total Energy"), 6, "DH-DFT: total DFT") #TEST
compare_csx() #TEST
clean()
# this will trigger if -D psivar from b3lyp-d shows up here after b2plyp #TEST
if 'csx4psi' in sys.modules.keys(): #TEST
if get_global_option('WRITE_CSX'): #TEST
enedict = csx2endict() #TEST
if 'DISPERSION CORRECTION ENERGY' in enedict.keys(): #TEST
compare_values(enedict['DISPERSION CORRECTION ENERGY'], 0.0, 4, '-D psivar cleaned') #TEST
energy('b2plyp-d')
compare_values(ref_nn, get_variable("Nuclear Repulsion Energy"), 6, "DH-DFT-D: NN") #TEST
compare_values(ref_b2plyp_1e, get_variable("One-Electron Energy"), 6, "DH-DFT-D: 1e") #TEST
compare_values(ref_b2plyp_2e, get_variable("Two-Electron Energy"), 6, "DH-DFT-D: 2e") #TEST
compare_values(ref_b2plyp_xc, get_variable("DFT XC Energy"), 6, "DH-DFT-D: XC") #TEST
compare_values(ref_b2plyp_d, get_variable("dispersion correction Energy"), 6, "DH-DFT-D: D") #TEST
compare_values(ref_b2plyp_dh, get_variable("double-hybrid correction Energy"), 6, "DH-DFT-D: DH") #TEST
compare_values(ref_nn + ref_b2plyp_1e + ref_b2plyp_2e + ref_b2plyp_xc, get_variable("DFT Functional Total Energy"), 6, "DH-DFT-D: total FNCL") #TEST
compare_values(ref_nn + ref_b2plyp_1e + ref_b2plyp_2e + ref_b2plyp_xc + ref_b2plyp_d, get_variable("SCF Total Energy"), 6, "DH-DFT-D: total SCF") #TEST
compare_values(ref_nn + ref_b2plyp_1e + ref_b2plyp_2e + ref_b2plyp_xc + ref_b2plyp_d + ref_b2plyp_dh, get_variable("DFT Total Energy"), 6, "DH-DFT-D: total DFT") #TEST
compare_csx() #TEST
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