Notebooks · lib/hfref/pyscf_tests

The PySCF tests a Viv SCF is held to

Generated by tools/pyscf_suite.py --emit from tools/pyscf_suite.tsv, the assertions harvested from PySCF v2.5.0's own unit tests (pyscf/scf/test and pyscf/gto/test). Each constant is named for the file and line it came from: PST_RHF_406 is the number test_rhf.py asserts on line 406, and PST_RHF_406_P the places it asserts it to. A number the test computes instead of writing down ("mf.e_tot", "eref") is given as PySCF 2.5.0 computed it here.

The rows are grouped by what a Viv code needs before it can reproduce them: T1 needs s and p functions and RHF, T1x one more SCF-driver feature, T2 d functions, T3 UHF or ROHF, T2+T3 both. The Schwarz row (T1s) asserts an inequality, not a value. A row flagged path depends on how the SCF got there — the guess, the DIIS variant, how many cycles — and is scored apart.

Do not edit this file.

Look inside this program

Atlas
The program’s map: every function and which calls which.
There’s no recorded run of this program yet.

Shift+Enter in a cell runs it and moves to the next. Running a cell runs every cell above it too, as one program.

[1]lines 21–696

# ---- tier and file codes used by the row tables ----
PST_TIER_T1 = 1
PST_TIER_T1S = 2
PST_TIER_T1X = 3
PST_TIER_T2 = 4
PST_TIER_T3 = 5
PST_TIER_T2_T3 = 6
PST_N_T1 = 17
PST_N_T1S = 1
PST_N_T1X = 8
PST_N_T2 = 33
PST_N_T3 = 19
PST_N_T2_T3 = 30
PST_N_ROWS = 108
PST_N_PATH = 6
PST_FILE_H2O = 1
PST_FILE_H2O_VDZ = 2
PST_FILE_HE = 3
PST_FILE_RHF = 4
PST_FILE_UHF = 5
PST_FILE_DIIS = 6
PST_FILE_ADDONS = 7
PST_FILE_BZ = 8
PST_FILE_MOLE = 9
PST_FILE_MOLEINTOR = 10

# ---- T1: 17 rows ----
# test_h2o.py:55 test_nr_rhf: water 6-31G; RHF conv_tol=1e-11; asserted -75.98394849812
PST_H2O_55 = -75.98394849812
PST_H2O_55_P = 9
# test_h2o.py:118 test_nr_rhf_no_mem: water 6-31G; RHF conv_tol=1e-11 max_memory=0 (direct J/K); asserted -75.98394849812
PST_H2O_118 = -75.98394849812
PST_H2O_118_P = 9
# test_h2o.py:131 test_nr_rhf_no_direct: water 6-31G; RHF conv_tol=1e-11 max_memory=0 direct_scf=False; asserted -75.98394849812
PST_H2O_131 = -75.98394849812
PST_H2O_131_P = 9
# test_h2o.py:156 test_energy_nuc: water; mol.energy_nuc(); asserted 9.18825841775
PST_H2O_156 = 9.18825841775
PST_H2O_156_P = 10
# test_h2o.py:164 test_nr_rhf_symm: water 6-31G symmetry=1; RHF conv_tol=1e-11; asserted -75.98394849812
PST_H2O_164 = -75.98394849812
PST_H2O_164_P = 9
# test_h2o.py:255 test_init_guess_1e: water 6-31G; norm(init_guess_by_1e) = |D| of the Hcore-guess density; asserted 5.3700828975288122
PST_H2O_255 = 5.370082897528812
PST_H2O_255_P = 9
# test_he.py:47 test_fock_1e: He cc-pVDZ; lowest eigenvalue of Hcore C = S C e; asserted -1.9936233377269388
PST_HE_47 = -1.9936233377269388
PST_HE_47_P = 12
# test_he.py:52 test_nr_rhf: He cc-pVDZ; RHF conv_tol=1e-10; asserted -2.8551604772427379
PST_HE_52 = -2.855160477242738
PST_HE_52_P = 10
# test_rhf.py:264 test_1e: H atom STO-3G spin=1; scf.RHF dispatches to ROHF HF1e: one electron, E = lowest Hcore eigenvalue; asserted -0.46658184955727555
PST_RHF_264 = -0.46658184955727555
PST_RHF_264_P = 9
# test_rhf.py:636 test_get_occ_extreme_case: He STO-3G; RHF; asserted -2.8077839575399737
PST_RHF_636 = -2.8077839575399737
PST_RHF_636_P = 12
# test_rhf.py:640 test_get_occ_extreme_case: He2+ STO-3G; RHF with zero electrons; asserted 0
PST_RHF_640 = 0.0
PST_RHF_640_P = 12

# ---- tier and file codes used by the row tables ----
PST_TIER_T1 = 1
PST_TIER_T1S = 2
PST_TIER_T1X = 3
PST_TIER_T2 = 4
PST_TIER_T3 = 5
PST_TIER_T2_T3 = 6
PST_N_T1 = 17
PST_N_T1S = 1
PST_N_T1X = 8
PST_N_T2 = 33
PST_N_T3 = 19
PST_N_T2_T3 = 30
PST_N_ROWS = 108
PST_N_PATH = 6
PST_FILE_H2O = 1
PST_FILE_H2O_VDZ = 2
PST_FILE_HE = 3
PST_FILE_RHF = 4
PST_FILE_UHF = 5
PST_FILE_DIIS = 6
PST_FILE_ADDONS = 7
PST_FILE_BZ = 8
PST_FILE_MOLE = 9
PST_FILE_MOLEINTOR = 10

# ---- T1: 17 rows ----
# test_h2o.py:55 test_nr_rhf: water 6-31G; RHF conv_tol=1e-11; asserted -75.98394849812
PST_H2O_55 = -75.98394849812
PST_H2O_55_P = 9
# test_h2o.py:118 test_nr_rhf_no_mem: water 6-31G; RHF conv_tol=1e-11 max_memory=0 (direct J/K); asserted -75.98394849812
PST_H2O_118 = -75.98394849812
PST_H2O_118_P = 9
# test_h2o.py:131 test_nr_rhf_no_direct: water 6-31G; RHF conv_tol=1e-11 max_memory=0 direct_scf=False; asserted -75.98394849812
PST_H2O_131 = -75.98394849812
PST_H2O_131_P = 9
# test_h2o.py:156 test_energy_nuc: water; mol.energy_nuc(); asserted 9.18825841775
PST_H2O_156 = 9.18825841775
PST_H2O_156_P = 10
# test_h2o.py:164 test_nr_rhf_symm: water 6-31G symmetry=1; RHF conv_tol=1e-11; asserted -75.98394849812
PST_H2O_164 = -75.98394849812
PST_H2O_164_P = 9
# test_h2o.py:255 test_init_guess_1e: water 6-31G; norm(init_guess_by_1e) = |D| of the Hcore-guess density; asserted 5.3700828975288122
PST_H2O_255 = 5.370082897528812
PST_H2O_255_P = 9
# test_he.py:47 test_fock_1e: He cc-pVDZ; lowest eigenvalue of Hcore C = S C e; asserted -1.9936233377269388
PST_HE_47 = -1.9936233377269388
PST_HE_47_P = 12
# test_he.py:52 test_nr_rhf: He cc-pVDZ; RHF conv_tol=1e-10; asserted -2.8551604772427379
PST_HE_52 = -2.855160477242738
PST_HE_52_P = 10
# test_rhf.py:264 test_1e: H atom STO-3G spin=1; scf.RHF dispatches to ROHF HF1e: one electron, E = lowest Hcore eigenvalue; asserted -0.46658184955727555
PST_RHF_264 = -0.46658184955727555
PST_RHF_264_P = 9
# test_rhf.py:636 test_get_occ_extreme_case: He STO-3G; RHF; asserted -2.8077839575399737
PST_RHF_636 = -2.8077839575399737
PST_RHF_636_P = 12
# test_rhf.py:640 test_get_occ_extreme_case: He2+ STO-3G; RHF with zero electrons; asserted 0
PST_RHF_640 = 0.0
PST_RHF_640_P = 12