From 17248bb6351786a15f14e4dab4efe2a2ff1a7e36 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Thu, 10 Nov 2022 22:16:55 -0500 Subject: [PATCH] cc2, cc3, bccd, cepa, dhdft, sdsc separation, zapt. format (#376) * cc2, cc3, bccd, cepa, dhdft, sdsc separation, zapt. format * changelog entries * ccd df/cd uhf refs * fix up for geometric v1.0 * dummy commit --- docs/source/changelog.rst | 25 + qcengine/programs/cfour/germinate.py | 6 + qcengine/programs/cfour/harvester.py | 91 +- qcengine/programs/gamess/harvester.py | 9 +- qcengine/programs/nwchem/harvester.py | 17 +- .../tests/standard_suite_contracts.py | 474 ++- qcengine/programs/tests/standard_suite_ref.py | 3469 +++++++++++++++-- .../programs/tests/standard_suite_runner.py | 8 +- qcengine/programs/tests/test_programs.py | 6 +- .../programs/tests/test_standard_suite.py | 20 +- qcengine/programs/util/ao_reordering.py | 2 +- qcengine/tests/test_procedures.py | 6 +- 12 files changed, 3775 insertions(+), 358 deletions(-) diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst index f9632a6b7..e2c861fd8 100644 --- a/docs/source/changelog.rst +++ b/docs/source/changelog.rst @@ -17,6 +17,31 @@ Changelog .. +++++++++ +v0.25.0 / 2022-11-DD +-------------------- + +Breaking Changes +++++++++++++++++ +- (:pr:`376`) GAMESS - slight breaking changes of (1) ROHF MP2 ZAPT quantities now stored in "ZAPT" variables, not "MP2" + variables; and (2) "HF TOTAL ENERGY" no longer stores DFT energy in DFT computation. +- (:pr:`376`) testing - reference quantities now indexed by "standard" or "semicanonical" orbitals since program defaults + differ (mostly in CCSD ROHF FC). Downstream projects using the stdsuite interface will need to add an extra argument to query + reference data. + +New Features +++++++++++++ + +Enhancements +++++++++++++ +- (:pr:`376`) Cfour - added parsing for BCCD and BCCD(T) methods. +- (:pr:`376`) NWChem - B2PLYP double-hybrid can now be run and parsed. Added CC2 parsing. +- (:pr:`376`) testing - added parsing contracts for ZAPT2, CEPA(1), CEPA(3), ACPF, AQCC, BCCD, BCCD(T), CC2, CC3, and DH-DFT. Added conventional references for most. +- (:pr:`378`) OpenFF - Support OpenFF Toolkit v0.11+ + +Bug Fixes ++++++++++ + + v0.24.1 / 2022-08-16 -------------------- diff --git a/qcengine/programs/cfour/germinate.py b/qcengine/programs/cfour/germinate.py index 96c040e02..72d8917a5 100644 --- a/qcengine/programs/cfour/germinate.py +++ b/qcengine/programs/cfour/germinate.py @@ -44,6 +44,9 @@ def muster_modelchem(method: str, driver: "DriverEnum") -> Dict[str, Any]: elif method == "mp4": opts["calc_level"] = "mp4" + elif method == "bccd": + opts["calc_level"] = "b-ccd" + elif method == "cc2": opts["calc_level"] = "cc2" @@ -57,6 +60,9 @@ def muster_modelchem(method: str, driver: "DriverEnum") -> Dict[str, Any]: # Can't use (T) b/c bug in xsymcor lops it off opts["calc_level"] = "ccsd[t]" + elif method == "bccd(t)": + opts["calc_level"] = "b-ccd(t)" + elif method == "ccsdt": opts["calc_level"] = "ccsdt" diff --git a/qcengine/programs/cfour/harvester.py b/qcengine/programs/cfour/harvester.py index b0ca2081b..773d6d3d3 100644 --- a/qcengine/programs/cfour/harvester.py +++ b/qcengine/programs/cfour/harvester.py @@ -60,10 +60,8 @@ def harvest_outfile_pass(outtext): module = None error = "" - # TODO: BCC - # CI + # TODO: CI # other ROHF tests - # vcc/ecc NUMBER = r"(?x:" + regex.NUMBER + ")" DECIMAL = r"(?x:" + regex.DECIMAL + ")" @@ -117,7 +115,10 @@ def harvest_outfile_pass(outtext): mobj = re.search(r"^\s+" + r"(?:E\(SCF\)=)" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*$", outtext, re.MULTILINE) if mobj: logger.debug("matched scf2") - psivar["SCF TOTAL ENERGY"] = mobj.group(1) + mobj5 = re.search(r"BRUECKNER\s+IBRKNR\s+ON", outtext) + if not mobj5: + # interferes with ROHF BCCD + psivar["SCF TOTAL ENERGY"] = mobj.group(1) if "SCF TOTAL ENERGY" not in psivar: # can be too greedy and match across scf cycles @@ -457,7 +458,7 @@ def harvest_outfile_pass(outtext): psivar["QCISD(T) CORRELATION ENERGY"] = psivar["QCISD(T) TOTAL ENERGY"] - psivar["SCF TOTAL ENERGY"] # Process CC Iterations - mobj = re.search( + cciterations = re.compile( # fmt: off r'^\s+' + r'(?P(?PL?CC(?:\w+(?:-(?:1|1b|2|3))?))(?:\(T\))?)' + r'\s+(?:energy will be calculated.)\s*' + r'(?:.*?)' + @@ -465,15 +466,19 @@ def harvest_outfile_pass(outtext): r'^\s*(?:-+)\s*' + r'^\s*(?:A miracle (?Phas come|come) to pass. The CC iterations have converged.)\s*$', # fmt: on - outtext, - re.MULTILINE | re.DOTALL, + re.MULTILINE + | re.DOTALL, ) - if mobj: - logger.debug("matched cc with full %s iterating %s" % (mobj.group("fullCC"), mobj.group("iterCC"))) - module = {"has come": "vcc", "come": "ecc"}[mobj.group("ccprog")] + mobj_list = [m.groupdict() for m in cciterations.finditer(outtext)] + if mobj_list: + first_match = mobj_list[0] + last_match = mobj_list[-1] + + logger.debug("matched cc with full %s iterating %s" % (last_match["fullCC"], last_match["iterCC"])) + module = {"has come": "vcc", "come": "ecc"}[last_match["ccprog"]] mobj4 = re.search(r"CALCLEVEL\s+ICLLVL\s+CCSDT-1b", outtext) - mtd = mobj.group("iterCC").upper() + mtd = last_match["iterCC"].upper() if mtd == "CCSDT-1": if mobj4 and module == "vcc": mtd = "CCSDT-1B" @@ -481,12 +486,20 @@ def harvest_outfile_pass(outtext): mtd = "CCSDT-1A" elif mtd == "CCSDT-1b": mtd = "CCSDT-1B" - psivar[f"{mtd} CORRELATION ENERGY"] = mobj.group("corl") - psivar[f"{mtd} TOTAL ENERGY"] = mobj.group("tot") - mobj3 = re.search(r"SCF reference function: RHF", outtext) - if mobj3 and mtd not in ["CCSDT-1A", "CCSDT-1B", "CCSDT-2", "CCSDT-3", "CCSDT"]: - psivar[f"{mtd} DOUBLES ENERGY"] = mobj.group("corl") + mobj5 = re.search(r"BRUECKNER\s+IBRKNR\s+ON", outtext) + if mobj5 and mtd == "CCSD": + # BCCD corl = last Brueckner iter total E - first Brueckner iter HF E + psivar[f"BCCD CORRELATION ENERGY"] = Decimal(last_match["tot"]) - psivar["SCF TOTAL ENERGY"] + psivar[f"BCCD TOTAL ENERGY"] = last_match["tot"] + logger.debug("matched Brueckner iter") + else: + psivar[f"{mtd} CORRELATION ENERGY"] = last_match["corl"] + psivar[f"{mtd} TOTAL ENERGY"] = last_match["tot"] + + mobj3 = re.search(r"SCF reference function: RHF", outtext) + if mobj3 and mtd not in ["CCSDT-1A", "CCSDT-1B", "CCSDT-2", "CCSDT-3", "CCSDT"]: + psivar[f"{mtd} DOUBLES ENERGY"] = last_match["corl"] mobj = re.search( # fmt: off @@ -558,10 +571,12 @@ def harvest_outfile_pass(outtext): if mobj: logger.debug("matched ccsd(t) vcc") psivar["SCF TOTAL ENERGY"] = mobj.group(1) - psivar["CCSD TOTAL ENERGY"] = mobj.group(2) - psivar["(T) CORRECTION ENERGY"] = Decimal(mobj.group(3)) - Decimal(mobj.group(2)) - psivar["CCSD(T) CORRELATION ENERGY"] = Decimal(mobj.group(3)) - Decimal(mobj.group(1)) - psivar["CCSD(T) TOTAL ENERGY"] = mobj.group(3) + mobj5 = re.search(r"BRUECKNER\s+IBRKNR\s+ON", outtext) + if not mobj5: + psivar["CCSD TOTAL ENERGY"] = mobj.group(2) + psivar["(T) CORRECTION ENERGY"] = Decimal(mobj.group(3)) - Decimal(mobj.group(2)) + psivar["CCSD(T) CORRELATION ENERGY"] = Decimal(mobj.group(3)) - Decimal(mobj.group(1)) + psivar["CCSD(T) TOTAL ENERGY"] = mobj.group(3) module = "vcc" mobj = re.search( @@ -575,9 +590,15 @@ def harvest_outfile_pass(outtext): ) if mobj: logger.debug("matched ccsd(t) vcc v2") - psivar["CCSD TOTAL ENERGY"] = mobj.group(1) - psivar["(T) CORRECTION ENERGY"] = Decimal(mobj.group(2)) - Decimal(mobj.group(1)) - psivar["CCSD(T) TOTAL ENERGY"] = mobj.group(2) + mobj5 = re.search(r"BRUECKNER\s+IBRKNR\s+ON", outtext) + if mobj5: + psivar["B(T) CORRECTION ENERGY"] = Decimal(mobj.group(2)) - Decimal(mobj.group(1)) + psivar["BCCD(T) TOTAL ENERGY"] = mobj.group(2) + psivar["BCCD(T) CORRELATION ENERGY"] = psivar["BCCD CORRELATION ENERGY"] + psivar["B(T) CORRECTION ENERGY"] + else: + psivar["CCSD TOTAL ENERGY"] = mobj.group(1) + psivar["(T) CORRECTION ENERGY"] = Decimal(mobj.group(2)) - Decimal(mobj.group(1)) + psivar["CCSD(T) TOTAL ENERGY"] = mobj.group(2) module = "vcc" mobj = re.search( @@ -825,13 +846,15 @@ def harvest_outfile_pass(outtext): else: ss = Decimal(mobj.group(3)) + Decimal(mobj.group(4)) - if not ( - re.search(r"executable xvcc finished", outtext) - and re.search(r"The reference state is a ROHF wave function.", outtext) - ): - psivar["%s SAME-SPIN CORRELATION ENERGY" % (mobj.group("iterCC"))] = ss - psivar["%s OPPOSITE-SPIN CORRELATION ENERGY" % (mobj.group("iterCC"))] = mobj.group(5) - psivar["%s CORRELATION ENERGY" % (mobj.group("iterCC"))] = mobj.group(6) + mobj5 = re.search(r"BRUECKNER\s+IBRKNR\s+ON", outtext) + if not mobj5: + if not ( + re.search(r"executable xvcc finished", outtext) + and re.search(r"The reference state is a ROHF wave function.", outtext) + ): + psivar["%s SAME-SPIN CORRELATION ENERGY" % (mobj.group("iterCC"))] = ss + psivar["%s OPPOSITE-SPIN CORRELATION ENERGY" % (mobj.group("iterCC"))] = mobj.group(5) + psivar["%s CORRELATION ENERGY" % (mobj.group("iterCC"))] = mobj.group(6) mobj = re.search( # fmt: off @@ -1086,6 +1109,10 @@ def harvest_outfile_pass(outtext): psivar["CURRENT CORRELATION ENERGY"] = psivar["CCD CORRELATION ENERGY"] psivar["CURRENT ENERGY"] = psivar["CCD TOTAL ENERGY"] + if "BCCD TOTAL ENERGY" in psivar and "BCCD CORRELATION ENERGY" in psivar: + psivar["CURRENT CORRELATION ENERGY"] = psivar["BCCD CORRELATION ENERGY"] + psivar["CURRENT ENERGY"] = psivar["BCCD TOTAL ENERGY"] + if "CCSD TOTAL ENERGY" in psivar and "CCSD CORRELATION ENERGY" in psivar: psivar["CURRENT CORRELATION ENERGY"] = psivar["CCSD CORRELATION ENERGY"] psivar["CURRENT ENERGY"] = psivar["CCSD TOTAL ENERGY"] @@ -1102,6 +1129,10 @@ def harvest_outfile_pass(outtext): psivar["CURRENT CORRELATION ENERGY"] = psivar["A-CCSD(T) CORRELATION ENERGY"] psivar["CURRENT ENERGY"] = psivar["A-CCSD(T) TOTAL ENERGY"] + if "BCCD(T) TOTAL ENERGY" in psivar and "BCCD(T) CORRELATION ENERGY" in psivar: + psivar["CURRENT CORRELATION ENERGY"] = psivar["BCCD(T) CORRELATION ENERGY"] + psivar["CURRENT ENERGY"] = psivar["BCCD(T) TOTAL ENERGY"] + if "CC3 TOTAL ENERGY" in psivar and "CC3 CORRELATION ENERGY" in psivar: psivar["CURRENT CORRELATION ENERGY"] = psivar["CC3 CORRELATION ENERGY"] psivar["CURRENT ENERGY"] = psivar["CC3 TOTAL ENERGY"] diff --git a/qcengine/programs/gamess/harvester.py b/qcengine/programs/gamess/harvester.py index 2fb59bd54..9a9ec1f8e 100644 --- a/qcengine/programs/gamess/harvester.py +++ b/qcengine/programs/gamess/harvester.py @@ -248,8 +248,8 @@ def harvest_outfile_pass(outtext): ) if mobj: logger.debug("matched mp2 b") - qcvar["MP2 CORRELATION ENERGY"] = mobj.group(2) - qcvar["MP2 TOTAL ENERGY"] = mobj.group(3) + qcvar["ZAPT2 CORRELATION ENERGY"] = mobj.group(2) + qcvar["ZAPT2 TOTAL ENERGY"] = mobj.group(3) mobj = re.search( # fmt: off @@ -633,6 +633,10 @@ def harvest_outfile_pass(outtext): qcvar["CURRENT CORRELATION ENERGY"] = qcvar["MP2 CORRELATION ENERGY"] qcvar["CURRENT ENERGY"] = qcvar["MP2 TOTAL ENERGY"] + if "ZAPT2 TOTAL ENERGY" in qcvar and "ZAPT2 CORRELATION ENERGY" in qcvar: + qcvar["CURRENT CORRELATION ENERGY"] = qcvar["ZAPT2 CORRELATION ENERGY"] + qcvar["CURRENT ENERGY"] = qcvar["ZAPT2 TOTAL ENERGY"] + if "CISD TOTAL ENERGY" in qcvar and "CISD CORRELATION ENERGY" in qcvar: qcvar["CURRENT CORRELATION ENERGY"] = qcvar["CISD CORRELATION ENERGY"] qcvar["CURRENT ENERGY"] = qcvar["CISD TOTAL ENERGY"] @@ -664,6 +668,7 @@ def harvest_outfile_pass(outtext): if "DFT TOTAL ENERGY" in qcvar: qcvar["CURRENT REFERENCE ENERGY"] = qcvar["DFT TOTAL ENERGY"] qcvar["CURRENT ENERGY"] = qcvar["DFT TOTAL ENERGY"] + qcvar.pop("HF TOTAL ENERGY") if "FCI TOTAL ENERGY" in qcvar: # and 'FCI CORRELATION ENERGY' in qcvar: qcvar["CURRENT ENERGY"] = qcvar["FCI TOTAL ENERGY"] diff --git a/qcengine/programs/nwchem/harvester.py b/qcengine/programs/nwchem/harvester.py index b92928c47..94425ba9a 100644 --- a/qcengine/programs/nwchem/harvester.py +++ b/qcengine/programs/nwchem/harvester.py @@ -214,16 +214,17 @@ def harvest_outfile_pass(outtext): # fmt: off r'^\s+' + r'DFT energy' + r'\s+' + NUMBER + r'\s*' + r'^\s+' + r'Unscaled MP2 energy' + r'\s+' + NUMBER + r'\s*' + - r'^\s+' + r'Total DFT+MP2 energy' + r'\s+' + NUMBER + r'\s*$', + r'^\s+' + r'Total DFT\+MP2 energy' + r'\s+' + NUMBER + r'\s*$', # fmt: on outtext, re.MULTILINE, ) if mobj: logger.debug("matched dft-mp2") - psivar["DFT TOTAL ENERGY"] = mobj.group(1) - psivar["MP2 CORRELATION ENERGY"] = mobj.group(2) - psivar["MP2 TOTAL ENERGY"] = mobj.group(3) + psivar.pop("DFT TOTAL ENERGY") # remove previously defined DFT energy w/o DH contribution + psivar["DFT FUNCTIONAL TOTAL ENERGY"] = mobj.group(1) + psivar["CURRENT REFERENCE ENERGY"] = mobj.group(1) + psivar["DFT TOTAL ENERGY"] = mobj.group(3) # 3) MP2 with CCSD or CCSD(T) calculation (through CCSD(T) directive) mobj = re.search( @@ -1077,7 +1078,9 @@ def harvest_outfile_pass(outtext): psivar["CURRENT ENERGY"] = psivar["LCCSD TOTAL ENERGY"] if "DFT TOTAL ENERGY" in psivar: - psivar["CURRENT REFERENCE ENERGY"] = psivar["DFT TOTAL ENERGY"] + if "CURRENT REFERENCE ENERGY" not in psivar: + # already set for DH-DFT + psivar["CURRENT REFERENCE ENERGY"] = psivar["DFT TOTAL ENERGY"] psivar["CURRENT ENERGY"] = psivar["DFT TOTAL ENERGY"] # Process TCE CURRENT energies @@ -1092,6 +1095,10 @@ def harvest_outfile_pass(outtext): psivar["CURRENT CORRELATION ENERGY"] = psivar["CCD CORRELATION ENERGY"] psivar["CURRENT ENERGY"] = psivar["CCD TOTAL ENERGY"] + if "CC2 TOTAL ENERGY" in psivar and "CC2 CORRELATION ENERGY" in psivar: + psivar["CURRENT CORRELATION ENERGY"] = psivar["CC2 CORRELATION ENERGY"] + psivar["CURRENT ENERGY"] = psivar["CC2 TOTAL ENERGY"] + if "CCSD TOTAL ENERGY" in psivar and "CCSD CORRELATION ENERGY" in psivar: psivar["CURRENT CORRELATION ENERGY"] = psivar["CCSD CORRELATION ENERGY"] psivar["CURRENT ENERGY"] = psivar["CCSD TOTAL ENERGY"] diff --git a/qcengine/programs/tests/standard_suite_contracts.py b/qcengine/programs/tests/standard_suite_contracts.py index 29ad179b7..b12beced4 100644 --- a/qcengine/programs/tests/standard_suite_contracts.py +++ b/qcengine/programs/tests/standard_suite_contracts.py @@ -9,6 +9,7 @@ "contractual_mp3", "contractual_mp4_prsdq_pr", "contractual_mp4", + "contractual_zapt2", "contractual_cisd", "contractual_qcisd", "contractual_qcisd_prt_pr", @@ -16,11 +17,19 @@ "contractual_remp2", "contractual_lccd", "contractual_lccsd", + "contractual_cepa_pr1_pr", + "contractual_cepa_pr3_pr", + "contractual_acpf", + "contractual_aqcc", "contractual_ccd", + "contractual_bccd", + "contractual_cc2", "contractual_ccsd", "contractual_ccsdpt_prccsd_pr", "contractual_ccsd_prt_pr", "contractual_accsd_prt_pr", + "contractual_bccd_prt_pr", + "contractual_cc3", "contractual_ccsdt", "contractual_ccsdt1a", "contractual_ccsdt1b", @@ -37,6 +46,7 @@ "contractual_occd_prt_pr", "contractual_aoccd_prt_pr", "contractual_dft_current", + "contractual_dhdft_current", "query_qcvar", "query_has_qcvar", ] @@ -121,7 +131,7 @@ def query_has_qcvar(obj: Any, pv: str) -> bool: def contractual_current( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Given the target method, returns the CURRENT QCVariables that should be produced. @@ -148,7 +158,7 @@ def contractual_current( def contractual_hf( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal HF should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -173,7 +183,7 @@ def contractual_hf( def contractual_mp2( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal MP2 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -235,6 +245,7 @@ def contractual_mp2( "mp3", "remp2", "lccd", + "ccd", "ccsd", "ccsd(t)", "a-ccsd(t)", @@ -248,12 +259,18 @@ def contractual_mp2( "a-occd(t)", ] ) + or ( + qc_module == "psi4-mrcc" + and reference in ["rhf", "uhf"] + and method + in ["ccsd", "ccsd(t)", "a-ccsd(t)", "cc3", "ccsdt-1a", "ccsdt-1b", "ccsdt-3", "ccsdt"] + ) ) and pv in ["MP2 SAME-SPIN CORRELATION ENERGY", "MP2 OPPOSITE-SPIN CORRELATION ENERGY"] ) or ( ( - (qc_module == "psi4-detci" and method in ["mp2", "mp3"]) + (qc_module == "psi4-detci" and method in ["mp2", "mp3", "mp4"]) or ( qc_module == "qchem" and method == "mp2" ) # for structured -- can probably get these from parsing @@ -284,18 +301,27 @@ def contractual_mp2( ) or ( ( - (qc_module == "psi4-ccenergy" and reference == "rohf" and method == "ccsd") + (qc_module == "psi4-ccenergy" and reference == "rohf" and method == "ccsd" and sdsc == "sd") + # next two are an evasion as possibly collectable + or (qc_module == "cfour-vcc" and reference in ["rhf", "uhf"] and method == "bccd") + or (qc_module == "cfour-vcc" and reference in ["rhf"] and method == "bccd(t)") or ( qc_module == "nwchem-tce" - and method in ["qcisd", "lccd", "lccsd", "ccd", "ccsd", "ccsd+t(ccsd)", "ccsd(t)", "ccsdt"] + and method + in ["qcisd", "lccd", "lccsd", "ccd", "cc2", "ccsd", "ccsd+t(ccsd)", "ccsd(t)", "ccsdt"] ) or (qc_module == "gamess" and reference == "rohf" and method == "ccsd") or ( qc_module.startswith("cfour") and reference == "rohf" - and fcae == "fc" and method in ["lccsd", "ccd", "ccsd", "ccsd(t)", "ccsdt"] + and sdsc == "sd" ) # this is a cop out as c4 perfectly able to produce good rohf mp2 but not with same orbitals as ref definition on ccsd + or ( + qc_module == "psi4-mrcc" + and reference in ["rohf"] + and method in ["ccsd", "ccsd(t)", "a-ccsd(t)", "ccsdt"] + ) ) and pv in [ @@ -317,7 +343,7 @@ def contractual_mp2( def contractual_mp2p5( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal MP2.5 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -355,7 +381,7 @@ def contractual_mp2p5( and pv in ["MP2.5 SAME-SPIN CORRELATION ENERGY", "MP2.5 OPPOSITE-SPIN CORRELATION ENERGY"] ) or ( ( - (qc_module == "psi4-detci" and method in ["mp3"]) + (qc_module == "psi4-detci" and method in ["mp3", "mp4"]) or ( qc_module == "psi4-occ" and reference == "rohf" @@ -380,7 +406,7 @@ def contractual_mp2p5( def contractual_mp3( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal MP3 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -419,7 +445,7 @@ def contractual_mp3( and pv in ["MP3 SAME-SPIN CORRELATION ENERGY", "MP3 OPPOSITE-SPIN CORRELATION ENERGY"] ) or ( - ((qc_module == "psi4-detci" and method == "mp3")) + ((qc_module == "psi4-detci" and method in ["mp3", "mp4"])) and pv in [ "MP3 SAME-SPIN CORRELATION ENERGY", @@ -455,7 +481,7 @@ def contractual_mp3( def contractual_mp4_prsdq_pr( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal MP4(SDQ) should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -475,17 +501,17 @@ def contractual_mp4_prsdq_pr( for pv in contractual_qcvars: expected = True - if (qc_module.startswith("nwchem") and method == "mp4") and pv in [ - "MP4(SDQ) TOTAL ENERGY", - "MP4(SDQ) CORRELATION ENERGY", - ]: + if ( + (qc_module.startswith("psi4-detci") and method == "mp4") + or (qc_module.startswith("nwchem") and method == "mp4") + ) and pv in ["MP4(SDQ) TOTAL ENERGY", "MP4(SDQ) CORRELATION ENERGY"]: expected = False yield (pv, pv, expected) def contractual_mp4( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal MP4 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -507,14 +533,42 @@ def contractual_mp4( for pv in contractual_qcvars: expected = True - if (qc_module.startswith("nwchem") and method == "mp4") and pv in ["MP4(T) CORRECTION ENERGY"]: + if ( + (qc_module.startswith("psi4-detci") and method == "mp4") + or (qc_module.startswith("nwchem") and method == "mp4") + ) and pv in ["MP4(T) CORRECTION ENERGY"]: expected = False yield (pv, pv, expected) +def contractual_zapt2( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + f"""Of the list of QCVariables an ideal ZAPT2 should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "ZAPT2 CORRELATION ENERGY", + "ZAPT2 TOTAL ENERGY", + ] + if driver == "gradient" and method == "zapt2": + contractual_qcvars.append("ZAPT2 TOTAL GRADIENT") + elif driver == "hessian" and method == "zapt2": + # contractual_qcvars.append("ZAPT2 TOTAL GRADIENT") + contractual_qcvars.append("ZAPT2 TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + + yield (pv, pv, expected) + + def contractual_cisd( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal CISD should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -539,7 +593,7 @@ def contractual_cisd( def contractual_qcisd( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal QCISD should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -564,7 +618,7 @@ def contractual_qcisd( def contractual_qcisd_prt_pr( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal QCISD(T) should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -590,7 +644,7 @@ def contractual_qcisd_prt_pr( def contractual_fci( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal FCI should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -615,7 +669,7 @@ def contractual_fci( def contractual_remp2( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal REMP2 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -665,7 +719,7 @@ def contractual_remp2( def contractual_lccd( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal LCCD should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -733,7 +787,7 @@ def contractual_lccd( def contractual_lccsd( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal LCCSD should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -758,16 +812,164 @@ def contractual_lccsd( for pv in contractual_qcvars: expected = True if ( - (qc_module == "cfour-ncc" and reference in ["rhf"] and method == "lccsd") - or (qc_module == "nwchem-tce" and reference in ["rhf", "uhf"] and method == "lccsd") - ) and pv in ["LCCSD SAME-SPIN CORRELATION ENERGY", "LCCSD OPPOSITE-SPIN CORRELATION ENERGY"]: + ( + ( + (qc_module == "cfour-ncc" and reference in ["rhf"] and method == "lccsd") + or (qc_module == "nwchem-tce" and reference in ["rhf", "uhf"] and method == "lccsd") + ) + and pv in ["LCCSD SAME-SPIN CORRELATION ENERGY", "LCCSD OPPOSITE-SPIN CORRELATION ENERGY"] + ) + or ( + (qc_module == "cfour-vcc" and reference in ["rohf"] and method in ["lccsd"]) + and pv + in [ + "LCCSD SAME-SPIN CORRELATION ENERGY", + "LCCSD SINGLES ENERGY", + "LCCSD DOUBLES ENERGY", + ] + ) + or ( + (qc_module == "nwchem-tce" and reference in ["rohf"] and method in ["lccsd"]) + and pv + in [ + "LCCSD SAME-SPIN CORRELATION ENERGY", + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY", + "LCCSD SINGLES ENERGY", + "LCCSD DOUBLES ENERGY", + ] + ) + ): + expected = False + + yield (pv, pv, expected) + + +def contractual_cepa_pr1_pr( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + f"""Of the list of QCVariables an ideal CEPA(1) should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "CEPA(1) CORRELATION ENERGY", + "CEPA(1) TOTAL ENERGY", + "CEPA(1) SAME-SPIN CORRELATION ENERGY", + "CEPA(1) SINGLES ENERGY", + "CEPA(1) DOUBLES ENERGY", + "CEPA(1) OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "cepa(1)": + contractual_qcvars.append("CEPA(1) TOTAL GRADIENT") + elif driver == "hessian" and method == "cepa(1)": + # contractual_qcvars.append("CEPA(1) TOTAL GRADIENT") + contractual_qcvars.append("CEPA(1) TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if (False) and pv in ["CEPA(1) SAME-SPIN CORRELATION ENERGY", "CEPA(1) OPPOSITE-SPIN CORRELATION ENERGY"]: + expected = False + + yield (pv, pv, expected) + + +def contractual_cepa_pr3_pr( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + f"""Of the list of QCVariables an ideal CEPA(3) should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "CEPA(3) CORRELATION ENERGY", + "CEPA(3) TOTAL ENERGY", + "CEPA(3) SAME-SPIN CORRELATION ENERGY", + "CEPA(3) SINGLES ENERGY", + "CEPA(3) DOUBLES ENERGY", + "CEPA(3) OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "cepa(3)": + contractual_qcvars.append("CEPA(3) TOTAL GRADIENT") + elif driver == "hessian" and method == "cepa(3)": + # contractual_qcvars.append("CEPA(3) TOTAL GRADIENT") + contractual_qcvars.append("CEPA(3) TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if (False) and pv in ["CEPA(3) SAME-SPIN CORRELATION ENERGY", "CEPA(3) OPPOSITE-SPIN CORRELATION ENERGY"]: + expected = False + + yield (pv, pv, expected) + + +def contractual_acpf( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + f"""Of the list of QCVariables an ideal ACPF should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "ACPF CORRELATION ENERGY", + "ACPF TOTAL ENERGY", + "ACPF SAME-SPIN CORRELATION ENERGY", + "ACPF SINGLES ENERGY", + "ACPF DOUBLES ENERGY", + "ACPF OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "acpf": + contractual_qcvars.append("ACPF TOTAL GRADIENT") + elif driver == "hessian" and method == "acpf": + # contractual_qcvars.append("ACPF TOTAL GRADIENT") + contractual_qcvars.append("ACPF TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if (False) and pv in ["ACPF SAME-SPIN CORRELATION ENERGY", "ACPF OPPOSITE-SPIN CORRELATION ENERGY"]: + expected = False + + yield (pv, pv, expected) + + +def contractual_aqcc( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + f"""Of the list of QCVariables an ideal AQCC should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "AQCC CORRELATION ENERGY", + "AQCC TOTAL ENERGY", + "AQCC SAME-SPIN CORRELATION ENERGY", + "AQCC SINGLES ENERGY", + "AQCC DOUBLES ENERGY", + "AQCC OPPOSITE-SPIN CORRELATION ENERGY", + ] + if driver == "gradient" and method == "aqcc": + contractual_qcvars.append("AQCC TOTAL GRADIENT") + elif driver == "hessian" and method == "aqcc": + # contractual_qcvars.append("AQCC TOTAL GRADIENT") + contractual_qcvars.append("AQCC TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if (False) and pv in ["AQCC SAME-SPIN CORRELATION ENERGY", "AQCC OPPOSITE-SPIN CORRELATION ENERGY"]: expected = False yield (pv, pv, expected) def contractual_ccd( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal CCD should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -797,6 +999,7 @@ def contractual_ccd( or (qc_module == "cfour-ncc" and reference in ["rhf"] and method == "ccd") or (qc_module == "nwchem-tce" and reference in ["rhf", "uhf"] and method == "ccd") or (qc_module == "gamess" and reference in ["rhf"] and method == "ccd") + or (qc_module == "psi4-occ" and reference in ["rhf", "uhf"] and method == "ccd") ) and pv in ["CCD SAME-SPIN CORRELATION ENERGY", "CCD OPPOSITE-SPIN CORRELATION ENERGY"] ) or ( @@ -817,8 +1020,60 @@ def contractual_ccd( yield (pv, pv, expected) +def contractual_bccd( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal BCCD should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "BCCD CORRELATION ENERGY", + "BCCD TOTAL ENERGY", + ] + if driver == "gradient" and method == "bccd": + contractual_qcvars.append("BCCD TOTAL GRADIENT") + elif driver == "hessian" and method == "bccd": + # contractual_qcvars.append("BCCD TOTAL GRADIENT") + contractual_qcvars.append("BCCD TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if False: + expected = False + + yield (pv, pv, expected) + + +def contractual_cc2( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal CC2 should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "CC2 CORRELATION ENERGY", + "CC2 TOTAL ENERGY", + ] + if driver == "gradient" and method == "cc2": + contractual_qcvars.append("CC2 TOTAL GRADIENT") + elif driver == "hessian" and method == "cc2": + # contractual_qcvars.append("CC2 TOTAL GRADIENT") + contractual_qcvars.append("CC2 TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + + yield (pv, pv, expected) + + def contractual_ccsd( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal CCSD should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -863,6 +1118,11 @@ def contractual_ccsd( and method in ["ccsd", "ccsd(t)", "a-ccsd(t)"] ) or (qc_module in ["cfour-vcc"] and reference in ["rhf", "uhf"] and method in ["ccsd+t(ccsd)"]) + or ( + qc_module == "psi4-mrcc" + and reference in ["rhf", "uhf"] + and method in ["ccsd", "ccsd(t)", "a-ccsd(t)"] + ) ) and pv in ["CCSD SAME-SPIN CORRELATION ENERGY", "CCSD OPPOSITE-SPIN CORRELATION ENERGY"] ) @@ -888,6 +1148,11 @@ def contractual_ccsd( ( (qc_module == "gamess" and reference in ["rohf"] and method == "ccsd") or (qc_module == "nwchem-tce" and reference in ["rohf"] and method in ["ccsd", "ccsd(t)"]) + or ( + qc_module == "psi4-mrcc" + and reference in ["rohf"] + and method in ["ccsd", "ccsd(t)", "a-ccsd(t)"] + ) ) and pv in [ @@ -898,7 +1163,7 @@ def contractual_ccsd( ] ) or ( - (False) + ((qc_module == "cfour-vcc" and method in ["bccd", "bccd(t)"])) and pv in [ "CCSD CORRELATION ENERGY", @@ -918,7 +1183,7 @@ def contractual_ccsd( def contractual_ccsdpt_prccsd_pr( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal CCSD+T(CCSD) (aka CCSD[T]) should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -946,7 +1211,7 @@ def contractual_ccsdpt_prccsd_pr( def contractual_ccsd_prt_pr( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal CCSD(T) should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -968,14 +1233,20 @@ def contractual_ccsd_prt_pr( for pv in contractual_qcvars: # print("WW", qc_module, driver, reference, method, corl_type, fcae, pv) expected = True - if False: + if ( + (qc_module == "psi4-ccenergy" and method == "bccd(t)") or (qc_module == "cfour-vcc" and method == "bccd(t)") + ) and pv in [ + "(T) CORRECTION ENERGY", + "CCSD(T) CORRELATION ENERGY", + "CCSD(T) TOTAL ENERGY", + ]: expected = False yield (pv, pv, expected) def contractual_accsd_prt_pr( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal A-CCSD(T) (aka Lambda-CCSD(T), aka CCSD(aT) should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1002,8 +1273,61 @@ def contractual_accsd_prt_pr( yield (pv, pv, expected) +def contractual_bccd_prt_pr( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal BCCD(T) should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "B(T) CORRECTION ENERGY", + "BCCD(T) CORRELATION ENERGY", + "BCCD(T) TOTAL ENERGY", + ] + if driver == "gradient" and method == "bccd(t)": + contractual_qcvars.append("BCCD(T) TOTAL GRADIENT") + elif driver == "hessian" and method == "bccd(t)": + # contractual_qcvars.append("BCCD(T) TOTAL GRADIENT") + contractual_qcvars.append("BCCD(T) TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + if False: + expected = False + + yield (pv, pv, expected) + + +def contractual_cc3( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + """Of the list of QCVariables an ideal CC3 should produce, returns whether or + not each is expected, given the calculation circumstances (like QC program). + + {_contractual_docstring} + """ + contractual_qcvars = [ + "HF TOTAL ENERGY", + "CC3 CORRELATION ENERGY", + "CC3 TOTAL ENERGY", + ] + if driver == "gradient" and method == "cc3": + contractual_qcvars.append("CC3 TOTAL GRADIENT") + elif driver == "hessian" and method == "cc3": + # contractual_qcvars.append("CC3 TOTAL GRADIENT") + contractual_qcvars.append("CC3 TOTAL HESSIAN") + + for pv in contractual_qcvars: + expected = True + + yield (pv, pv, expected) + + def contractual_ccsdt( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal CCSDT should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1028,7 +1352,7 @@ def contractual_ccsdt( def contractual_ccsdt1a( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal CCSDT-1A should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1053,7 +1377,7 @@ def contractual_ccsdt1a( def contractual_ccsdt1b( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal CCSDT-1B should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1078,7 +1402,7 @@ def contractual_ccsdt1b( def contractual_ccsdt2( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal CCSDT-2 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1103,7 +1427,7 @@ def contractual_ccsdt2( def contractual_ccsdt3( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: f"""Of the list of QCVariables an ideal CCSDT-3 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1128,7 +1452,7 @@ def contractual_ccsdt3( def contractual_ccsdt_prq_pr( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal CCSDT(Q) should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1154,7 +1478,7 @@ def contractual_ccsdt_prq_pr( def contractual_ccsdtq( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal CCSDTQ should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1179,7 +1503,7 @@ def contractual_ccsdtq( def contractual_omp2( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal OMP2 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1211,7 +1535,7 @@ def contractual_omp2( def contractual_omp2p5( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal OMP2.5 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1243,7 +1567,7 @@ def contractual_omp2p5( def contractual_omp3( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal OMP3 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1275,7 +1599,7 @@ def contractual_omp3( def contractual_oremp2( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal OREMP2 should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1313,7 +1637,7 @@ def contractual_oremp2( def contractual_olccd( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal OLCCD should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1345,7 +1669,7 @@ def contractual_olccd( def contractual_occd( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal OCCD should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1382,7 +1706,7 @@ def contractual_occd( def contractual_occd_prt_pr( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal OCCD(T) should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1410,7 +1734,7 @@ def contractual_occd_prt_pr( def contractual_aoccd_prt_pr( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Of the list of QCVariables an ideal A-OCCD(T) (aka Lambda-OCCD(T), aka OCCD(aT) should produce, returns whether or not each is expected, given the calculation circumstances (like QC program). @@ -1438,7 +1762,7 @@ def contractual_aoccd_prt_pr( def contractual_dft_current( - qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str ) -> Tuple[str, str, bool]: """Given the target DFT method, returns the CURRENT QCVariables that should be produced. @@ -1448,6 +1772,8 @@ def contractual_dft_current( (f"{method.upper()} TOTAL ENERGY", "DFT TOTAL ENERGY"), (f"{method.upper()} TOTAL ENERGY", "CURRENT REFERENCE ENERGY"), (f"{method.upper()} TOTAL ENERGY", "CURRENT ENERGY"), + # assert missing + ("HF TOTAL ENERGY", "HF TOTAL ENERGY"), ] if driver == "gradient": contractual_qcvars.append((f"{method.upper()} TOTAL GRADIENT", "CURRENT GRADIENT")) @@ -1457,7 +1783,51 @@ def contractual_dft_current( for rpv, pv in contractual_qcvars: expected = True - if method == "hf" and rpv == f"{method.upper()} CORRELATION ENERGY": + if True and rpv in [ # assert canonical wfn quantities missing in DFT + "HF TOTAL ENERGY", + ]: + expected = False + + yield (rpv, pv, expected) + + +def contractual_dhdft_current( + qc_module: str, driver: str, reference: str, method: str, corl_type: str, fcae: str, sdsc: str +) -> Tuple[str, str, bool]: + """Given the target DFT method, returns the CURRENT QCVariables that should be produced. + + {_contractual_docstring} + """ + contractual_qcvars = [ + (f"{method.upper()} TOTAL ENERGY", "DFT TOTAL ENERGY"), + (f"{method.upper()} FUNCTIONAL TOTAL ENERGY", "CURRENT REFERENCE ENERGY"), + (f"{method.upper()} TOTAL ENERGY", "CURRENT ENERGY"), + # assert missing + ("HF TOTAL ENERGY", "HF TOTAL ENERGY"), + ("MP2 CORRELATION ENERGY", "MP2 CORRELATION ENERGY"), + ("MP2 TOTAL ENERGY", "MP2 TOTAL ENERGY"), + ("MP2 SAME-SPIN CORRELATION ENERGY", "MP2 SAME-SPIN CORRELATION ENERGY"), + ("MP2 SINGLES ENERGY", "MP2 SINGLES ENERGY"), + ("MP2 DOUBLES ENERGY", "MP2 DOUBLES ENERGY"), + ("MP2 OPPOSITE-SPIN CORRELATION ENERGY", "MP2 OPPOSITE-SPIN CORRELATION ENERGY"), + ] + if driver == "gradient": + contractual_qcvars.append((f"{method.upper()} TOTAL GRADIENT", "CURRENT GRADIENT")) + elif driver == "hessian": + # contractual_qcvars.append((f"{method.upper()} TOTAL GRADIENT", "CURRENT GRADIENT")) + contractual_qcvars.append((f"{method.upper()} TOTAL HESSIAN", "CURRENT HESSIAN")) + + for rpv, pv in contractual_qcvars: + expected = True + if True and rpv in [ # assert canonical wfn quantities missing in DFT + "HF TOTAL ENERGY", + "MP2 CORRELATION ENERGY", + "MP2 TOTAL ENERGY", + "MP2 SAME-SPIN CORRELATION ENERGY", + "MP2 SINGLES ENERGY", + "MP2 DOUBLES ENERGY", + "MP2 OPPOSITE-SPIN CORRELATION ENERGY", + ]: expected = False yield (rpv, pv, expected) diff --git a/qcengine/programs/tests/standard_suite_ref.py b/qcengine/programs/tests/standard_suite_ref.py index 492af81b1..45723c9cc 100644 --- a/qcengine/programs/tests/standard_suite_ref.py +++ b/qcengine/programs/tests/standard_suite_ref.py @@ -441,6 +441,46 @@ _hess_scf_h2o_adz_cd_rhf = np.zeros(81).reshape((9, 9)) _hess_scf_nh2_adz_cd_uhf = np.zeros(81).reshape((9, 9)) _hess_scf_nh2_adz_cd_rohf = np.zeros(81).reshape((9, 9)) + + +# DFT FUNCTIONAL portion of B2PLYP from psi 99,590 +_b2plyp_hf_dz_pk_rhf = -100.3005792821600437 +_b2plyp_bh3p_dz_pk_uhf = -26.0528813461710449 +_b2plyp_bh3p_dz_pk_rohf = 0.0 + +_b2plyp_hf_dz_df_rhf = -100.3005907504988699 +_b2plyp_bh3p_dz_df_uhf = -26.0528839219733257 +_b2plyp_bh3p_dz_df_rohf = 0.0 + +_b2plyp_hf_dz_cd_rhf = -100.3006117916440019 +_b2plyp_bh3p_dz_cd_uhf = -26.0528827170103980 +_b2plyp_bh3p_dz_cd_rohf = 0.0 + + +_b2plyp_h2o_qz2p_pk_rhf = -76.3306993470827706 +_b2plyp_nh2_qz2p_pk_uhf = -55.7984427240855254 +_b2plyp_nh2_qz2p_pk_rohf = 0.0 + +_b2plyp_h2o_qz2p_df_rhf = -76.3307137247329877 +_b2plyp_nh2_qz2p_df_uhf = -55.7984551557867974 +_b2plyp_nh2_qz2p_df_rohf = 0.0 + +_b2plyp_h2o_qz2p_cd_rhf = -76.3307381934528735 +_b2plyp_nh2_qz2p_cd_uhf = -55.7984547742191594 +_b2plyp_nh2_qz2p_cd_rohf = 0.0 + + +_b2plyp_h2o_adz_pk_rhf = -76.3084021997237016 +_b2plyp_nh2_adz_pk_uhf = -55.7829154325298688 +_b2plyp_nh2_adz_pk_rohf = 0.0 + +_b2plyp_h2o_adz_df_rhf = -76.3084028180061580 +_b2plyp_nh2_adz_df_uhf = -55.7829186059061328 +_b2plyp_nh2_adz_df_rohf = 0.0 + +_b2plyp_h2o_adz_cd_rhf = -76.3083803442428916 +_b2plyp_nh2_adz_cd_uhf = -55.7828904397309557 +_b2plyp_nh2_adz_cd_rohf = 0.0 # fmt: on # Rarely, reference values by conventional algorithms are _not_ available, while density-fitted or Cholesky-decomposed values _are_ available. @@ -474,6 +514,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, @@ -522,6 +563,18 @@ "LCCSD CORRELATION ENERGY": -0.2107436391, # p4n "LCCSD SINGLES ENERGY": 0.0, "LCCSD SAME-SPIN CORRELATION ENERGY": -0.048460183760, # fnocc + "CEPA(1) CORRELATION ENERGY": -0.2083463452, # fnocc + "CEPA(1) SINGLES ENERGY": 0.0, + "CEPA(1) SAME-SPIN CORRELATION ENERGY": -0.0480716539, # fnocc + "CEPA(3) CORRELATION ENERGY": -0.2067017395, # fnocc + "CEPA(3) SINGLES ENERGY": 0.0, + "CEPA(3) SAME-SPIN CORRELATION ENERGY": -0.0477774156, # fnocc + "ACPF CORRELATION ENERGY": -0.2089157318, # fnocc + "ACPF SINGLES ENERGY": 0.0, + "ACPF SAME-SPIN CORRELATION ENERGY": -0.0481691534, # fnocc + "AQCC CORRELATION ENERGY": -0.2073512040, # fnocc + "AQCC SINGLES ENERGY": 0.0, + "AQCC SAME-SPIN CORRELATION ENERGY": -0.0479164828, # fnocc "CCD CORRELATION ENERGY": -0.20815176752849, # vcc "CCD SINGLES ENERGY": 0.0, "CCD SAME-SPIN CORRELATION ENERGY": -0.04851867, # vcc @@ -536,6 +589,11 @@ [0.00000000e00, 0.00000000e00, -6.40299636e-01, 0.00000000e00, 0.00000000e00, 6.40299636e-01], ] ), + "BCCD CORRELATION ENERGY": -0.20860360, # ccenergy + "CC2 CORRELATION ENERGY": -0.204522923018627, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.004123981053, 0.0, 0.0, -0.004123981053] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.208743643, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04857419039, @@ -579,6 +637,8 @@ [0.000000000000000, 0.000000000000000, -0.003071874425935], ] ), + "B(T) CORRECTION ENERGY": -0.00208496, # ccenergy + "CC3 CORRELATION ENERGY": -0.210769121626813, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.210768179766, # ecc "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR [[0.0, 0.0, 0.00316187041423], [0.0, 0.0, -0.00316187041423]] @@ -716,6 +776,50 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "SVWN TOTAL ENERGY": -99.97965143812243, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.019336350645, -0.0, 0.0, -0.019336301692] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + [ + -0.011155104942, + -0.0, + -0.0, + 0.011159037504, + -0.0, + -0.0, + -0.0, + -0.011155104942, + 0.0, + -0.0, + 0.011159037504, + -0.0, + -0.0, + 0.0, + 0.642252566624, + 0.0, + 0.0, + -0.64223885597, + 0.011159037504, + -0.0, + 0.0, + -0.011150492167, + -0.0, + -0.0, + -0.0, + 0.011159037504, + 0.0, + -0.0, + -0.01115049217, + -0.0, + -0.0, + -0.0, + -0.64223885597, + -0.0, + -0.0, + 0.642235796522, + ] + ).reshape((6, 6)), "PBE TOTAL ENERGY": -100.33517315116806, # psi 99,590 "PBE TOTAL GRADIENT": np.array([[0.0, 0.0, 0.020107103338], [0.0, 0.0, -0.020107128125]]), # psi 99,590 "B3LYP TOTAL ENERGY": -100.43544624005466, # psi 99,590 @@ -726,6 +830,12 @@ "B3LYP5 TOTAL GRADIENT": np.array( # psi 99,590 [[-6.94208991e-16, 1.87550833e-16, 1.16101107e-02], [3.49213371e-14, 3.53945060e-15, -1.16100020e-02]] ), + "WB97X TOTAL ENERGY": -100.41398805061500, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [0.0, 0.0, 0.006570841474, 0.0, 0.0, -0.006570658806] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_pk_rhf, + "B2PLYP TOTAL ENERGY": -100.364597842761, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -738,6 +848,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, @@ -885,6 +996,18 @@ "LCCSD CORRELATION ENERGY": -0.2341051403, # p4n "LCCSD SINGLES ENERGY": 0.0, "LCCSD SAME-SPIN CORRELATION ENERGY": -0.050442387759, # fnocc + "CEPA(1) CORRELATION ENERGY": -0.2299219110, # fnocc + "CEPA(1) SINGLES ENERGY": 0.0, + "CEPA(1) SAME-SPIN CORRELATION ENERGY": -0.0497747018, # fnocc + "CEPA(3) CORRELATION ENERGY": -0.227111702, # fnocc + "CEPA(3) SINGLES ENERGY": 0.0, + "CEPA(3) SAME-SPIN CORRELATION ENERGY": -0.0492934875, # fnocc + "ACPF CORRELATION ENERGY": -0.2308608117, # fnocc + "ACPF SINGLES ENERGY": 0.0, + "ACPF SAME-SPIN CORRELATION ENERGY": -0.0499379269, # fnocc + "AQCC CORRELATION ENERGY": -0.2281621411, # fnocc + "AQCC SINGLES ENERGY": 0.0, + "AQCC SAME-SPIN CORRELATION ENERGY": -0.0495127294, # fnocc "CCD CORRELATION ENERGY": -0.22802083552559, # vcc "CCD SINGLES ENERGY": 0.0, "CCD SAME-SPIN CORRELATION ENERGY": -0.0499178, # vcc @@ -944,6 +1067,11 @@ ], ] ), + "BCCD CORRELATION ENERGY": -0.228985653284813, # ccenergy + "CC2 CORRELATION ENERGY": -0.224173737389996, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.011903811069, 0.0, 0.00673003665, -0.005951905535, 0.0, -0.00673003665, -0.005951905535] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.2294105794, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.050177977945205, @@ -1183,6 +1311,8 @@ [0.000000000000000, -0.006023996226962, -0.005060442435251], ] ), + "B(T) CORRECTION ENERGY": -0.005680766924884, # ccenergy + "CC3 CORRELATION ENERGY": -0.235030687907142, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.23500915078065532, # mrcc "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR [ @@ -1587,6 +1717,95 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "SVWN TOTAL ENERGY": -76.07571659552373, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, -0.0, 0.01699540452, -0.0, 0.012801478421, -0.008497882106, 0.0, -0.012801478421, -0.008497882106] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + [ + -0.01527536, + 0.0, + -0.0, + 0.007667, + 0.0, + -0.0, + 0.007667, + -0.0, + -0.0, + 0.0, + 0.71417558, + 0.0, + -0.0, + -0.35709636, + 0.28242944, + 0.0, + -0.35709636, + -0.28242944, + -0.0, + 0.0, + 0.45653659, + 0.0, + 0.22322552, + -0.22827087, + 0.0, + -0.22322552, + -0.22827087, + 0.007667, + -0.0, + 0.0, + -0.00830423, + 0.0, + 0.0, + 0.0006383, + 0.0, + -0.0, + 0.0, + -0.35709636, + 0.22322552, + 0.0, + 0.38596972, + -0.25282844, + -0.0, + -0.02887102, + 0.02960182, + -0.0, + 0.28242944, + -0.22827087, + 0.0, + -0.25282844, + 0.21900566, + 0.0, + -0.02960182, + 0.00926715, + 0.007667, + 0.0, + 0.0, + 0.0006383, + -0.0, + 0.0, + -0.00830423, + 0.0, + -0.0, + -0.0, + -0.35709636, + -0.22322552, + 0.0, + -0.02887102, + -0.02960182, + 0.0, + 0.38596972, + 0.25282844, + -0.0, + -0.28242944, + -0.22827087, + -0.0, + 0.02960182, + 0.00926715, + -0.0, + 0.25282844, + 0.21900566, + ] + ).reshape((9, 9)), "PBE TOTAL ENERGY": -76.35896461348528, # psi 99,590 "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ @@ -1611,6 +1830,12 @@ [1.93603325e-19, -6.32356448e-03, -3.87045600e-03], ] ), + "WB97X TOTAL ENERGY": -76.42162677735320, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [0.0, -0.0, 0.0028243495, -0.0, 0.002950472033, -0.001411682043, 0.0, -0.002950472033, -0.001411682043] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_pk_rhf, + "B2PLYP TOTAL ENERGY": -76.380406192274, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -1623,6 +1848,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, @@ -1770,6 +1996,18 @@ "LCCSD CORRELATION ENERGY": -0.2808517417, # p4n "LCCSD SINGLES ENERGY": 0.0, "LCCSD SAME-SPIN CORRELATION ENERGY": -0.058297242512, # fnocc + "CEPA(1) CORRELATION ENERGY": -0.27639235, # fnocc + "CEPA(1) SINGLES ENERGY": 0.0, + "CEPA(1) SAME-SPIN CORRELATION ENERGY": -0.05761465, # fnocc + "CEPA(3) CORRELATION ENERGY": -0.27334861, # fnocc + "CEPA(3) SINGLES ENERGY": 0.0, + "CEPA(3) SAME-SPIN CORRELATION ENERGY": -0.05710750, # fnocc + "ACPF CORRELATION ENERGY": -0.27709825, # fnocc + "ACPF SINGLES ENERGY": 0.0, + "ACPF SAME-SPIN CORRELATION ENERGY": -0.05773653, # fnocc + "AQCC CORRELATION ENERGY": -0.27396970, # fnocc + "AQCC SINGLES ENERGY": 0.0, + "AQCC SAME-SPIN CORRELATION ENERGY": -0.05725788, # fnocc "CCD CORRELATION ENERGY": -0.27417224324851, # vcc "CCD SINGLES ENERGY": 0.0, "CCD SAME-SPIN CORRELATION ENERGY": -0.05767874, # vcc @@ -1879,6 +2117,11 @@ ], ] ), + "BCCD CORRELATION ENERGY": -0.27532829, # ccenergy + "CC2 CORRELATION ENERGY": -0.272546060672979, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.001726445285, 0.0, 0.000194402307, -0.000863222642, 0.0, -0.000194402307, -0.000863222642] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.275705491773, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.058006927914493, @@ -2088,6 +2331,8 @@ [0.000000000000000, 0.000769830346953, 0.000131617690376], ] ), + "B(T) CORRECTION ENERGY": -0.00766044, # ccenergy + "CC3 CORRELATION ENERGY": -0.283326604729141, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.283301014194, # ecc "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR [ @@ -2652,6 +2897,95 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "SVWN TOTAL ENERGY": -76.10229674046080, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.01116011934, -0.0, 0.009507405365, -0.005580350828, 0.0, -0.009507405365, -0.005580350828] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + [ + -0.01000736, + -0.0, + 0.0, + 0.00503531, + 0.0, + -0.0, + 0.00503531, + 0.0, + 0.0, + -0.0, + 0.69920603, + -0.0, + 0.0, + -0.34961451, + 0.27459931, + 0.0, + -0.34961451, + -0.27459931, + 0.0, + -0.0, + 0.4496319, + -0.0, + 0.21625396, + -0.22481826, + -0.0, + -0.21625396, + -0.22481826, + 0.00503531, + 0.0, + -0.0, + -0.0058381, + -0.0, + 0.0, + 0.00080331, + 0.0, + 0.0, + 0.0, + -0.34961451, + 0.21625396, + -0.0, + 0.37967873, + -0.24542967, + 0.0, + -0.03005974, + 0.02917238, + -0.0, + 0.27459931, + -0.22481826, + 0.0, + -0.24542967, + 0.21540024, + 0.0, + -0.02917238, + 0.00942102, + 0.00503531, + 0.0, + -0.0, + 0.00080331, + 0.0, + 0.0, + -0.0058381, + 0.0, + -0.0, + 0.0, + -0.34961451, + -0.21625396, + 0.0, + -0.03005974, + -0.02917238, + 0.0, + 0.37967873, + 0.24542967, + 0.0, + -0.27459931, + -0.22481826, + 0.0, + 0.02917238, + 0.00942102, + -0.0, + 0.24542967, + 0.21540024, + ] + ).reshape((9, 9)), "PBE TOTAL ENERGY": -76.38209089347507, # psi 99,590 "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ @@ -2676,6 +3010,12 @@ [9.91741439e-20, -3.23927336e-03, -1.15353738e-03], ] ), + "WB97X TOTAL ENERGY": -76.44423395697297, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [0.0, 0.0, -0.002561607305, 0.0, -0.000034257733, 0.00128137288, -0.0, 0.000034257733, 0.00128137288] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_pk_rhf, + "B2PLYP TOTAL ENERGY": -76.416806713650, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -2688,6 +3028,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, @@ -3116,6 +3457,24 @@ ], ] ), + "BCCD CORRELATION ENERGY": -0.08217317, # ccenergy + "CC2 CORRELATION ENERGY": -0.059830885446002, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [ + 0.0, + 0.0, + 0.012101218207, + 0.0, + 0.0, + -0.011694433668, + 0.0, + 0.010554775214, + -0.000203392269, + 0.0, + -0.010554775214, + -0.000203392269, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.08217287869, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.002377557359, @@ -3489,7 +3848,9 @@ ], ] ), - "A-(T) CORRECTION ENERGY": -0.000609324, # mrcc + "A-(T) CORRECTION ENERGY": -0.000609324, # mrcc only + "B(T) CORRECTION ENERGY": -0.00063370, # ccenergy + "CC3 CORRELATION ENERGY": -0.082800948490126, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.082798380297, # ecc "CCSDT-1B CORRELATION ENERGY": -0.082796300732, # ecc "CCSDT-2 CORRELATION ENERGY": -0.082795702684, # ecc @@ -3597,6 +3958,171 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "SVWN TOTAL ENERGY": -25.88281835226915, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [ + 0.0, + -0.0, + -0.007517701008, + 0.0, + -0.0, + 0.00226814353, + -0.0, + 0.036127961709, + 0.002624776187, + 0.0, + -0.036127961709, + 0.002624776187, + ] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 + [ + -0.001865509938, + 0.0, + 0.0, + 0.002269947766, + 0.0, + 0.0, + -0.000202218914, + 0.0, + 0.0, + -0.000202218914, + 0.0, + 0.0, + 0.0, + -0.002096501204, + 0.0, + 0.0, + 0.002406884872, + 0.0, + 0.0, + -0.000155191834, + -0.000138790593, + 0.0, + -0.000155191834, + 0.000138790593, + 0.0, + 0.0, + 0.209856775843, + 0.0, + 0.0, + -0.211646788845, + 0.0, + 0.003612344032, + 0.000895006501, + 0.0, + -0.003612344032, + 0.000895006501, + 0.002269947766, + 0.0, + 0.0, + -0.001881222548, + 0.0, + 0.0, + -0.000194362609, + 0.0, + 0.0, + -0.000194362609, + 0.0, + 0.0, + 0.0, + 0.002406884872, + 0.0, + 0.0, + -0.00196262459, + 0.0, + 0.0, + -0.000222130141, + 0.000081041368, + 0.0, + -0.000222130141, + -0.000081041368, + 0.0, + 0.0, + -0.211646788845, + 0.0, + 0.0, + 0.211526661243, + 0.0, + 0.000036018441, + 0.000060063801, + 0.0, + -0.000036018441, + 0.000060063801, + -0.000202218914, + 0.0, + 0.0, + -0.000194362609, + 0.0, + 0.0, + -0.025533348395, + 0.0, + 0.0, + 0.025929929918, + 0.0, + 0.0, + 0.0, + -0.000155191834, + 0.003612344032, + 0.0, + -0.000222130141, + 0.000036018441, + 0.0, + 0.408474646099, + -0.001795306624, + 0.0, + -0.408097324124, + -0.001853055849, + 0.0, + -0.000138790593, + 0.000895006501, + 0.0, + 0.000081041368, + 0.000060063801, + 0.0, + -0.001795306624, + -0.026299434591, + 0.0, + 0.001853055849, + 0.025344364289, + -0.000202218914, + 0.0, + 0.0, + -0.000194362609, + 0.0, + 0.0, + 0.025929929918, + 0.0, + 0.0, + -0.025533348395, + 0.0, + 0.0, + 0.0, + -0.000155191834, + -0.003612344032, + 0.0, + -0.000222130141, + -0.000036018441, + 0.0, + -0.408097324124, + 0.001853055849, + 0.0, + 0.408474646099, + 0.001795306624, + 0.0, + 0.000138790593, + 0.000895006501, + 0.0, + -0.000081041368, + 0.000060063801, + 0.0, + -0.001853055849, + 0.025344364289, + 0.0, + 0.001795306624, + -0.026299434591, + ] + ).reshape((12, 12)), "PBE TOTAL ENERGY": -26.04681636799003, # psi 99,590 "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ @@ -3624,6 +4150,25 @@ [5.95843028e-19, -1.94617102e-02, 1.26080391e-03], ] ), + "WB97X TOTAL ENERGY": -26.09949538872584, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [ + 0.0, + 0.0, + 0.003387202757, + 0.0, + -0.0, + -0.006573452287, + -0.0, + 0.01815316913, + 0.001592986157, + 0.0, + -0.01815316913, + 0.001592986157, + ] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_pk_uhf, + "B2PLYP TOTAL ENERGY": -26.072947373723, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -3636,6 +4181,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, @@ -3712,6 +4258,11 @@ [0.0, -0.2467696, -0.19931738, 0.0, 0.02838466, 0.01001413, 0.0, 0.21838493, 0.18930325], ] ), + "BCCD CORRELATION ENERGY": -0.173674381451717, # ccenergy + "CC2 CORRELATION ENERGY": -0.156061046320285, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.026664454971, 0.0, 0.014117073057, -0.013332227485, 0.0, -0.014117073057, -0.013332227485] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.17387203707017695, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.033935818857082, @@ -3823,7 +4374,9 @@ ], ] ), - "A-(T) CORRECTION ENERGY": -0.00376395919, # mrcc + "A-(T) CORRECTION ENERGY": -0.00376395919, # mrcc only + "B(T) CORRECTION ENERGY": -0.004031201058265, # ccenergy + "CC3 CORRELATION ENERGY": -0.177840345513789, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.17782828147829832, # mrcc "CCSDT-1A TOTAL GRADIENT": np.array( # mrcc [[0.0, 0.0, 0.0311852], [0.0, 0.01683584, -0.0155926], [0.0, -0.01683584, -0.0155926]] @@ -3915,31 +4468,136 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, - "PBE TOTAL ENERGY": -55.81473169701641, # psi 99,590 - "PBE TOTAL GRADIENT": np.array( # psi 99,590 - [ - [-0.000000000000, 0.000000000000, 0.035829930902], - [-0.000000000000, 0.019748673246, -0.017915051582], - [0.000000000000, -0.019748673246, -0.017915051582], - ] - ), - "B3LYP TOTAL ENERGY": -55.8900885216505259, # psi 99,590 - "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 + "SVWN TOTAL ENERGY": -55.57342920898311, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 [ - [0.00000000e00, 5.91645679e-31, 2.68092690e-02], - [-4.57342645e-19, 1.49379444e-02, -1.34046506e-02], - [4.57342645e-19, -1.49379444e-02, -1.34046506e-02], + 0.0, + -0.0, + 0.035459696882, + -0.0, + 0.020922069258, + -0.017729858581, + 0.0, + -0.020922069258, + -0.017729858581, ] - ), - "B3LYP5 TOTAL ENERGY": -55.8573454463695782, # psi 99,590 - "B3LYP5 TOTAL GRADIENT": np.array( # psi 99,590 + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 [ - [0.00000000e00, 1.97215226e-30, 2.70819655e-02], - [-4.63472198e-19, 1.51381508e-02, -1.35409990e-02], - [4.63472198e-19, -1.51381508e-02, -1.35409990e-02], - ] - ), - # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), + -0.030579382195, + 0.0, + 0.0, + 0.015289691097, + 0.0, + 0.0, + 0.015289691097, + 0.0, + 0.0, + 0.0, + 0.613663951137, + 0.0, + 0.0, + -0.306831975569, + 0.247172797408, + 0.0, + -0.306831975569, + -0.247172797408, + 0.0, + 0.0, + 0.378510939602, + 0.0, + 0.193986821538, + -0.189255469801, + 0.0, + -0.193986821538, + -0.189255469801, + 0.015289691097, + 0.0, + 0.0, + -0.014567116318, + 0.0, + 0.0, + -0.000722574779, + 0.0, + 0.0, + 0.0, + -0.306831975569, + 0.193986821538, + 0.0, + 0.332462439675, + -0.220579809473, + 0.0, + -0.025630464106, + 0.026592987935, + 0.0, + 0.247172797408, + -0.189255469801, + 0.0, + -0.220579809473, + 0.182536700314, + 0.0, + -0.026592987935, + 0.006718769487, + 0.015289691097, + 0.0, + 0.0, + -0.000722574779, + 0.0, + 0.0, + -0.014567116318, + 0.0, + 0.0, + 0.0, + -0.306831975569, + -0.193986821538, + 0.0, + -0.025630464106, + -0.026592987935, + 0.0, + 0.332462439675, + 0.220579809473, + 0.0, + -0.247172797408, + -0.189255469801, + 0.0, + 0.026592987935, + 0.006718769487, + 0.0, + 0.220579809473, + 0.182536700314, + ] + ).reshape((9, 9)), + "PBE TOTAL ENERGY": -55.81473169701641, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590 + [ + [-0.000000000000, 0.000000000000, 0.035829930902], + [-0.000000000000, 0.019748673246, -0.017915051582], + [0.000000000000, -0.019748673246, -0.017915051582], + ] + ), + "B3LYP TOTAL ENERGY": -55.8900885216505259, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 + [ + [0.00000000e00, 5.91645679e-31, 2.68092690e-02], + [-4.57342645e-19, 1.49379444e-02, -1.34046506e-02], + [4.57342645e-19, -1.49379444e-02, -1.34046506e-02], + ] + ), + "B3LYP5 TOTAL ENERGY": -55.8573454463695782, # psi 99,590 + "B3LYP5 TOTAL GRADIENT": np.array( # psi 99,590 + [ + [0.00000000e00, 1.97215226e-30, 2.70819655e-02], + [-4.63472198e-19, 1.51381508e-02, -1.35409990e-02], + [4.63472198e-19, -1.51381508e-02, -1.35409990e-02], + ] + ), + "WB97X TOTAL ENERGY": -55.86921249027672, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [0.0, -0.0, 0.024476615666, -0.0, 0.01345957865, -0.012237852106, 0.0, -0.01345957865, -0.012237852106] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_pk_uhf, + "B2PLYP TOTAL ENERGY": -55.83362937, # nwc 99,590 + # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, }, @@ -3951,6 +4609,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, @@ -4027,6 +4686,11 @@ [0.0, -0.23106683, -0.19412514, 0.0, 0.02793601, 0.01055554, 0.0, 0.20313082, 0.1835696], ] ), + "BCCD CORRELATION ENERGY": -0.21309874, # ccenergy + "CC2 CORRELATION ENERGY": -0.196947901479342, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.015143356579, 0.0, 0.006071754877, -0.00757167829, 0.0, -0.006071754877, -0.00757167829] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.213298055172, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.039907245914335, @@ -4138,7 +4802,9 @@ ], ] ), - "A-(T) CORRECTION ENERGY": -0.0050643207, # mrcc + "A-(T) CORRECTION ENERGY": -0.0050643207, # mrcc only + "B(T) CORRECTION ENERGY": -0.00537543, # ccenergy + "CC3 CORRELATION ENERGY": -0.218616407232958, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.218598725534, # ecc "CCSDT-1B CORRELATION ENERGY": -0.218597572977, # ecc "CCSDT-2 CORRELATION ENERGY": -0.218253889761, # ecc @@ -4231,6 +4897,105 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "SVWN TOTAL ENERGY": -55.59258481155869, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [ + 0.0, + -0.0, + 0.028874430294, + -0.0, + 0.016569686304, + -0.014437276469, + 0.0, + -0.016569686304, + -0.014437276469, + ] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 + [ + -0.024900525225, + 0.0, + 0.0, + 0.012450262612, + 0.0, + 0.0, + 0.012450262612, + 0.0, + 0.0, + 0.0, + 0.593486612872, + 0.0, + 0.0, + -0.296743306436, + 0.237253020083, + 0.0, + -0.296743306436, + -0.237253020083, + 0.0, + 0.0, + 0.37094039592, + 0.0, + 0.185028837929, + -0.18547019796, + 0.0, + -0.185028837929, + -0.18547019796, + 0.012450262612, + 0.0, + 0.0, + -0.011707373731, + 0.0, + 0.0, + -0.000742888881, + 0.0, + 0.0, + 0.0, + -0.296743306436, + 0.185028837929, + 0.0, + 0.322753427832, + -0.211140929006, + 0.0, + -0.026010121396, + 0.026112091077, + 0.0, + 0.237253020083, + -0.18547019796, + 0.0, + -0.211140929006, + 0.178278351827, + 0.0, + -0.026112091077, + 0.007191846133, + 0.012450262612, + 0.0, + 0.0, + -0.000742888881, + 0.0, + 0.0, + -0.011707373731, + 0.0, + 0.0, + 0.0, + -0.296743306436, + -0.185028837929, + 0.0, + -0.026010121396, + -0.026112091077, + 0.0, + 0.322753427832, + 0.211140929006, + 0.0, + -0.237253020083, + -0.18547019796, + 0.0, + 0.026112091077, + 0.007191846133, + 0.0, + 0.211140929006, + 0.178278351827, + ] + ).reshape((9, 9)), "PBE TOTAL ENERGY": -55.83097248811423, # psi 99,590 "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ @@ -4255,6 +5020,22 @@ [3.25473520e-19, -1.06307719e-02, -1.01358376e-02], ] ), + "WB97X TOTAL ENERGY": -55.88527882823288, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [ + 0.0, + -0.0, + 0.017275816568, + -0.0, + 0.008857017471, + -0.008637144304, + 0.0, + -0.008857017471, + -0.008637144304, + ] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_pk_uhf, + "B2PLYP TOTAL ENERGY": -55.861074179189, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -4267,6 +5048,49 @@ "reference": "rohf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, + "CISD CORRELATION ENERGY": -0.08129169589155, # vcc, sd == sc + "LCCSD CORRELATION ENERGY": -0.08620498, # vcc nyi != p4n, sd == sc + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.08239000, # vcc nyi, sd == sc + "CCD CORRELATION ENERGY": -0.08115920440309, # vcc nyi == tce, sd == sc + "CCSD CORRELATION ENERGY": -0.08357160616, # sd == sc + "CCSD SINGLES ENERGY": -0.0011743271, # sd == sd + "CCSD SAME-SPIN CORRELATION ENERGY": -0.00244892164, # sd == sc + "CCSD TOTAL GRADIENT": np.array( # sd == sc + [ + 0.0, + 0.0, + 0.005568141758, + 0.0, + 0.0, + -0.005430974166, + 0.0, + 0.014884143028, + -0.000068583796, + 0.0, + -0.014884143028, + -0.000068583796, + ] + ).reshape((-1, 3)), + "CCSDT CORRELATION ENERGY": -0.08463562959121, # vcc, sd == sc + # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), + # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), + }, + }, + { + "meta": { + "system": "bh3p", + "basis": "cc-pvdz", + "scf_type": "pk", + "reference": "rohf", + "fcae": "ae", + "corl_type": "conv", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, @@ -4474,14 +5298,34 @@ [0.0, -0.012728956474, -0.000114109949], ] ), - "MP4(SDQ) CORRELATION ENERGY": -0.08034256, # vcc only - "MP4(T) CORRECTION ENERGY": -0.000301596734, # vcc only - "CISD CORRELATION ENERGY": -0.08129169589155, # vcc + "MP4(SDQ) CORRELATION ENERGY": -0.08034256, # vcc only, sc + "MP4(T) CORRECTION ENERGY": -0.000301596734, # vcc only, sc + "ZAPT2 CORRELATION ENERGY": -0.059970897396607, # detci (ZAPT uses special canonicalization but grouping here with sc) + "CISD CORRELATION ENERGY": -0.08129169589155, # vcc, sc # "CISD CORRELATION ENERGY": -0.08142433, # detci != vcc ??? - "LCCD CORRELATION ENERGY": -0.0834094914, # p4n - "LCCSD CORRELATION ENERGY": -0.0861427228, # p4n - # "LCCSD CORRELATION ENERGY": -0.08620498, # vcc != p4n - "CCD CORRELATION ENERGY": -0.08115920440309, # vcc nyi ??? + "LCCD CORRELATION ENERGY": -0.0834094914, # p4n (likely sd since tce matches but leaving here until detangled) + # "LCCSD CORRELATION ENERGY": -0.0861427228, # p4n (was uncommented) + "LCCSD CORRELATION ENERGY": -0.08620498, # vcc nyi != p4n + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.08239000, # vcc nyi + "CCD CORRELATION ENERGY": -0.08115920440309, # vcc nyi == tce, sd == sc + "BCCD CORRELATION ENERGY": -0.08369728, # ccenergy + "CC2 CORRELATION ENERGY": -0.061327748089029, # ccenergy only, sc + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [ + 0.0, + 0.0, + 0.012124989222, + 0.0, + 0.0, + -0.011720065418, + 0.0, + 0.010555684617, + -0.000202461902, + 0.0, + -0.010555684617, + -0.000202461902, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.08357160616, "CCSD SINGLES ENERGY": -0.0011743271, "CCSD SAME-SPIN CORRELATION ENERGY": -0.00244892164, @@ -4510,6 +5354,9 @@ [0.00000000000000, -0.01496337127168, -0.00002655383929], ] ), + "A-(T) CORRECTION ENERGY": -0.000699810766, # mrcc only, sc + "B(T) CORRECTION ENERGY": -0.00063370, # ccenergy + "CC3 CORRELATION ENERGY": -0.084278230953036, # ccenergy only, sc "CCSDT CORRELATION ENERGY": -0.08463562959121, # vcc "OMP2 REFERENCE CORRECTION ENERGY": -0.001128749117, # occ, tight "OMP2 CORRELATION ENERGY": -0.061388690115, # occ, tight @@ -4665,6 +5512,46 @@ "reference": "rohf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, + "CISD CORRELATION ENERGY": -0.17186174301557, # vcc, sd == sc + "LCCSD CORRELATION ENERGY": -0.18308771, # vcc nyi != p4n, sd == sc + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.14511930, # vcc nyi, sd == sc + "CCD CORRELATION ENERGY": -0.17475513572639, # vcc nyi == tce, sd == sc + "CCSD CORRELATION ENERGY": -0.178236032911, # == sc + "CCSD SINGLES ENERGY": -0.00327524740575, # == sc + "CCSD SAME-SPIN CORRELATION ENERGY": -0.033982707798170, # == sc + "CCSD TOTAL GRADIENT": np.array( # == sc + [ + 0.0, + 0.0, + 0.029273628227, + 0.0, + 0.015808308241, + -0.014636814114, + 0.0, + -0.015808308241, + -0.014636814114, + ] + ).reshape((-1, 3)), + "CCSDT CORRELATION ENERGY": -0.18258437583017, # vcc, sd == sc + # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), + # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), + }, + }, + { + "meta": { + "system": "nh2", + "basis": "aug-cc-pvdz", + "scf_type": "pk", + "reference": "rohf", + "fcae": "ae", + "corl_type": "conv", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, @@ -4708,14 +5595,21 @@ [0.00000000000000, -0.01453084545981, -0.01365528117220], ] ), - "MP4(SDQ) CORRELATION ENERGY": -0.17767316, # vcc only - "MP4(T) CORRECTION ENERGY": -0.003373917694, # vcc only - "CISD CORRELATION ENERGY": -0.17186174301557, # vcc + "MP4(SDQ) CORRELATION ENERGY": -0.17767316, # vcc only, sc + "MP4(T) CORRECTION ENERGY": -0.003373917694, # vcc only, sc + "ZAPT2 CORRELATION ENERGY": -0.15875585, # gamess + "CISD CORRELATION ENERGY": -0.17186174301557, # vcc, sc # "CISD CORRELATION ENERGY": -0.1723668643052676, # detci != vcc ??? - "LCCD CORRELATION ENERGY": -0.1791714105, # p4n - "LCCSD CORRELATION ENERGY": -0.1830545845, # p4n - # "LCCSD CORRELATION ENERGY": -0.18308771, # vcc != p4n - "CCD CORRELATION ENERGY": -0.17475513572639, # vcc nyi ??? + "LCCD CORRELATION ENERGY": -0.1791714105, # p4n (likely sd since tce matches but leaving here until detangled) + # "LCCSD CORRELATION ENERGY": -0.1830545845, # p4n (was uncommented) + "LCCSD CORRELATION ENERGY": -0.18308771, # vcc nyi != p4n + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.14511930, # vcc nyi + "CCD CORRELATION ENERGY": -0.17475513572639, # vcc nyi == tce, sd=sc + "BCCD CORRELATION ENERGY": -0.178088085354507, # ccenergy + "CC2 CORRELATION ENERGY": -0.160653595161691, # ccenergy only, sc + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.026788245572, 0.0, 0.014198292126, -0.013394122786, 0.0, -0.014198292126, -0.013394122786] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.178236032911, "CCSD SINGLES ENERGY": -0.00327524740575, "CCSD SAME-SPIN CORRELATION ENERGY": -0.033982707798170, @@ -4741,6 +5635,9 @@ ] ), "CCSDT CORRELATION ENERGY": -0.18258437583017, # vcc + "A-(T) CORRECTION ENERGY": -0.003817334300, # mrcc only, sc + "B(T) CORRECTION ENERGY": -0.004031201058265, # ccenergy + "CC3 CORRELATION ENERGY": -0.182256450138473, # ccenergy only, sc "OMP2 REFERENCE CORRECTION ENERGY": -0.003046592318, # occ, tight "OMP2 CORRELATION ENERGY": -0.160607243189, # occ, tight "OMP2 SAME-SPIN CORRELATION ENERGY": -0.035974454782, # occ, tight @@ -4874,6 +5771,46 @@ "reference": "rohf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, + "CISD CORRELATION ENERGY": -0.20988111766307, # vcc, sd == sc + "LCCSD CORRELATION ENERGY": -0.22316121, # vcc nyi != p4n ???, sd == sc + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.17910640, # vcc nyi, sd == sc + "CCD CORRELATION ENERGY": -0.21415436056607, # vcc nyi == tce, sd == sc + "CCSD CORRELATION ENERGY": -0.217849506326, # sd == sc + "CCSD SINGLES ENERGY": -0.00338286103325, # sd == sc + "CCSD SAME-SPIN CORRELATION ENERGY": -0.039891470497466, # sd == sc + "CCSD TOTAL GRADIENT": np.array( # sd == sc + [ + 0.0, + 0.0, + 0.016833254665, + 0.0, + 0.007144029475, + -0.008416627332, + 0.0, + -0.007144029475, + -0.008416627332, + ] + ).reshape((-1, 3)), + "CCSDT CORRELATION ENERGY": -0.22345631762464, # vcc, sd == sc + # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), + # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), + }, + }, + { + "meta": { + "system": "nh2", + "basis": "cfour-qz2p", + "scf_type": "pk", + "reference": "rohf", + "fcae": "ae", + "corl_type": "conv", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, @@ -4917,14 +5854,21 @@ [0.0, -0.005743113908, -0.007334618759], ] ), - "MP4(SDQ) CORRELATION ENERGY": -0.21748938, # vcc only - "MP4(T) CORRECTION ENERGY": -0.004777946072, # vcc only + "MP4(SDQ) CORRELATION ENERGY": -0.21748938, # vcc only, sc + "MP4(T) CORRECTION ENERGY": -0.004777946072, # vcc only, sc + "ZAPT2 CORRELATION ENERGY": -0.19975428, # gamess "CISD CORRELATION ENERGY": -0.20988111766307, # vcc # "CISD CORRELATION ENERGY": -0.21038651, # detci != vcc ??? - "LCCD CORRELATION ENERGY": -0.2191039411, # p4n - "LCCSD CORRELATION ENERGY": -0.2231241199, # p4n - # "LCCSD CORRELATION ENERGY": -0.22316121, # vcc != p4n ??? - "CCD CORRELATION ENERGY": -0.21415436056607, # vcc nyi ??? + "LCCD CORRELATION ENERGY": -0.2191039411, # p4n (likely sd since tce matches but leaving here until detangled) + # "LCCSD CORRELATION ENERGY": -0.2231241199, # p4n (was uncommented) + "LCCSD CORRELATION ENERGY": -0.22316121, # vcc nyi != p4n ??? + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.17910640, # vcc nyi + "CCD CORRELATION ENERGY": -0.21415436056607, # vcc nyi == tce, sd == sc + "BCCD CORRELATION ENERGY": -0.21770845, # ccenergy + "CC2 CORRELATION ENERGY": -0.201748666827081, # ccenergy only, sc + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.015270065209, 0.0, 0.006152718989, -0.007635032604, 0.0, -0.006152718989, -0.007635032604] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.217849506326, "CCSD SINGLES ENERGY": -0.00338286103325, "CCSD SAME-SPIN CORRELATION ENERGY": -0.039891470497466, @@ -4949,6 +5893,9 @@ [0.00000000000000, -0.00825727647494, -0.00952898781024], ] ), + "A-(T) CORRECTION ENERGY": -0.005126584825, # mrcc only, sc + "B(T) CORRECTION ENERGY": -0.00537543, # ccenergy + "CC3 CORRELATION ENERGY": -0.223229153563849, # ccenergy only, sc "CCSDT CORRELATION ENERGY": -0.22345631762464, # vcc "OMP2 REFERENCE CORRECTION ENERGY": -0.003039092557, # occ, tight "OMP2 CORRELATION ENERGY": -0.201681478150, # occ, tight @@ -5074,6 +6021,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, @@ -5122,10 +6070,27 @@ "LCCSD CORRELATION ENERGY": -0.2087915976, # p4n "LCCSD SINGLES ENERGY": 0.0, "LCCSD SAME-SPIN CORRELATION ENERGY": -0.047754723454, # fnocc + "CEPA(1) CORRELATION ENERGY": -0.2064021969, # fnocc + "CEPA(1) SINGLES ENERGY": 0.0, + "CEPA(1) SAME-SPIN CORRELATION ENERGY": -0.0473671686, # fnocc + "CEPA(3) CORRELATION ENERGY": -0.2047660232, # fnocc + "CEPA(3) SINGLES ENERGY": 0.0, + "CEPA(3) SAME-SPIN CORRELATION ENERGY": -0.0470742732, # fnocc + "ACPF CORRELATION ENERGY": -0.2065398048, # fnocc + "ACPF SINGLES ENERGY": 0.0, + "ACPF SAME-SPIN CORRELATION ENERGY": -0.0473955636, # fnocc + "AQCC CORRELATION ENERGY": -0.2046960774, # fnocc + "AQCC SINGLES ENERGY": 0.0, + "AQCC SAME-SPIN CORRELATION ENERGY": -0.0470964567, # fnocc "CCD CORRELATION ENERGY": -0.20622552201818, # vcc "CCD SINGLES ENERGY": 0.0, "CCD SAME-SPIN CORRELATION ENERGY": -0.04781602, # vcc "CCD TOTAL GRADIENT": np.array([[0.0, 0.0, 0.0011776783], [0.0, 0.0, -0.0011776783]]), # vcc + "BCCD CORRELATION ENERGY": -0.20667693, # ccenergy only + "CC2 CORRELATION ENERGY": -0.2023633612, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.004483211, 0.0, 0.0, -0.004483211] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.2068152041, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.0478712079, @@ -5166,6 +6131,8 @@ "A-CCSD(T) TOTAL GRADIENT": np.array( # ccenergy fd [[0.00000000000, 0.00000000000, 0.00341625320310], [0.00000000000, 0.00000000000, -0.00341625320310]] ), + "B(T) CORRECTION ENERGY": -0.00206676, # ccenergy only + "CC3 CORRELATION ENERGY": -0.208823404506030, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.208822533905, # ecc "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR [[0.0, 0.0, 0.00350581687383], [0.0, 0.0, -0.00350581687383]] @@ -5248,6 +6215,8 @@ ), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_pk_rhf, + "B2PLYP TOTAL ENERGY": -100.363980302665, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -5260,6 +6229,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, @@ -5407,12 +6377,29 @@ "LCCSD CORRELATION ENERGY": -0.2318316308, # p4n "LCCSD SINGLES ENERGY": 0.0, "LCCSD SAME-SPIN CORRELATION ENERGY": -0.049659952324, # fnocc + "CEPA(1) CORRELATION ENERGY": -0.2276613849, # fnocc + "CEPA(1) SINGLES ENERGY": 0.0, + "CEPA(1) SAME-SPIN CORRELATION ENERGY": -0.0489936246, # fnocc + "CEPA(3) CORRELATION ENERGY": -0.2248646422, # fnocc + "CEPA(3) SINGLES ENERGY": 0.0, + "CEPA(3) SAME-SPIN CORRELATION ENERGY": -0.0485143833, # fnocc + "ACPF CORRELATION ENERGY": -0.2278506904, # fnocc + "ACPF SINGLES ENERGY": 0.0, + "ACPF SAME-SPIN CORRELATION ENERGY": -0.0490397538, # fnocc + "AQCC CORRELATION ENERGY": -0.2246992302, # fnocc + "AQCC SINGLES ENERGY": 0.0, + "AQCC SAME-SPIN CORRELATION ENERGY": -0.0485408970, # fnocc "CCD CORRELATION ENERGY": -0.22578168712640, # vcc "CCD SINGLES ENERGY": 0.0, "CCD SAME-SPIN CORRELATION ENERGY": -0.04913759, # vcc "CCD TOTAL GRADIENT": np.array( # vcc findif in psi [[0.0, 0.0, 0.00677294], [0.0, 0.00429381, -0.00338647], [0.0, -0.00429381, -0.00338647]] ), + "BCCD CORRELATION ENERGY": -0.226749124382525, # ccenergy only + "CC2 CORRELATION ENERGY": -0.2216835625, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.012528297777, 0.0, 0.007118519319, -0.006264148888, 0.0, -0.007118519319, -0.006264148888] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.22717334532791256, # mrcc "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.049398348010672, @@ -5552,6 +6539,8 @@ [0.00000000000000, -0.00639691786956, -0.00536154751917], ] ), + "B(T) CORRECTION ENERGY": -0.005653584466044, # ccenergy only + "CC3 CORRELATION ENERGY": -0.232764956682754, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.2327434892835214, # mrcc "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR [ @@ -5766,6 +6755,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_pk_rhf, + "B2PLYP TOTAL ENERGY": -76.379687335481, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -5778,6 +6769,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, @@ -5925,12 +6917,29 @@ "LCCSD CORRELATION ENERGY": -0.2553008820, # p4n "LCCSD SINGLES ENERGY": 0.0, "LCCSD SAME-SPIN CORRELATION ENERGY": -0.054321637599, # fnocc + "CEPA(1) CORRELATION ENERGY": -0.25091653, # fnocc + "CEPA(1) SINGLES ENERGY": 0.0, + "CEPA(1) SAME-SPIN CORRELATION ENERGY": -0.05365022, # fnocc + "CEPA(3) CORRELATION ENERGY": -0.24794377, # fnocc + "CEPA(3) SINGLES ENERGY": 0.0, + "CEPA(3) SAME-SPIN CORRELATION ENERGY": -0.05315570, # fnocc + "ACPF CORRELATION ENERGY": -0.25107948, # fnocc + "ACPF SINGLES ENERGY": 0.0, + "ACPF SAME-SPIN CORRELATION ENERGY": -0.05369031, # fnocc + "AQCC CORRELATION ENERGY": -0.24771962, # fnocc + "AQCC SINGLES ENERGY": 0.0, + "AQCC SAME-SPIN CORRELATION ENERGY": -0.05317473, # fnocc "CCD CORRELATION ENERGY": -0.24885097949989, # vcc "CCD SINGLES ENERGY": 0.0, "CCD SAME-SPIN CORRELATION ENERGY": -0.05375108, # vcc "CCD TOTAL GRADIENT": np.array( # vcc [[0.0, 0.0, -0.0038684502], [0.0, -0.0026251298, 0.0019342251], [0.0, 0.0026251298, 0.0019342251]] ), + "BCCD CORRELATION ENERGY": -0.24995280, # ccenergy only + "CC2 CORRELATION ENERGY": -0.247440256353710, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.002577148521, 0.0, 0.000581020448, -0.001288574261, 0.0, -0.000581020448, -0.001288574261] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.250330548844, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.054051928864870, @@ -6170,6 +7179,8 @@ [0.00000000000000, 0.00038770405767, -0.00028616541058], ] ), + "B(T) CORRECTION ENERGY": -0.00749264, # ccenergy only + "CC3 CORRELATION ENERGY": -0.257776704633084, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.257751267313, # ecc "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR [ @@ -6520,6 +7531,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_pk_rhf, + "B2PLYP TOTAL ENERGY": -76.409701597936, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -6532,6 +7545,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, @@ -6789,6 +7803,24 @@ [0.0, -0.0144468804, -0.0001004954], ] ), + "BCCD CORRELATION ENERGY": -0.08117235, # ccenergy only + "CC2 CORRELATION ENERGY": -0.0587557596, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [ + 0.0, + 0.0, + 0.011903275003, + 0.0, + 0.0, + -0.011481983661, + 0.0, + 0.010549441714, + -0.000210645671, + 0.0, + -0.010549441714, + -0.000210645671, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.08117105566, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.002231965267, @@ -7162,7 +8194,9 @@ ], ] ), - "A-(T) CORRECTION ENERGY": -0.000587873, # mrcc + "A-(T) CORRECTION ENERGY": -0.000587873, # mrcc only + "B(T) CORRECTION ENERGY": -0.00061086, # ccenergy only + "CC3 CORRELATION ENERGY": -0.081776957269437, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.081774257938, # ecc "CCSDT-1B CORRELATION ENERGY": -0.081772270576, # ecc "CCSDT-2 CORRELATION ENERGY": -0.081772292290, # ecc @@ -7195,6 +8229,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_pk_uhf, + "B2PLYP TOTAL ENERGY": -26.072618722961, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -7207,6 +8243,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, @@ -7270,6 +8307,11 @@ "CCD TOTAL GRADIENT": np.array( # vcc by psi findif [[0.0, 0.0, 0.02892979], [0.0, 0.01570148, -0.01446489], [0.0, -0.01570148, -0.01446489]] ), + "BCCD CORRELATION ENERGY": -0.171452568164837, # ccenergy only + "CC2 CORRELATION ENERGY": -0.1536230809, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.027451749814, 0.0, 0.014623148752, -0.013725874907, 0.0, -0.014623148752, -0.013725874907] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.1716495276047496, # mrcc "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.033248190929062, @@ -7411,7 +8453,9 @@ ], ] ), - "A-(T) CORRECTION ENERGY": -0.00373191576, # mrcc + "A-(T) CORRECTION ENERGY": -0.00373191576, # mrcc only + "B(T) CORRECTION ENERGY": -0.003997866911315, # ccenergy only + "CC3 CORRELATION ENERGY": -0.175583616794047, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.1755715323437954, # mrcc "CCSDT-1A TOTAL GRADIENT": np.array( # mrcc [[0.0, 0.0, 0.03195915], [0.0, 0.01732744, -0.01597957], [0.0, -0.01732744, -0.01597957]] @@ -7453,6 +8497,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_pk_uhf, + "B2PLYP TOTAL ENERGY": -55.832917564913, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7465,6 +8511,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, @@ -7528,6 +8575,11 @@ "CCD TOTAL GRADIENT": np.array( # vcc [[0.0, 0.0, 0.0166234857], [0.0, 0.0069994421, -0.0083117428], [0.0, -0.0069994421, -0.0083117428]] ), + "BCCD CORRELATION ENERGY": -0.18812319, # ccenergy only + "CC2 CORRELATION ENERGY": -0.1725181374, # ccenergy + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.016128741574, 0.0, 0.006556602185, -0.008064370787, 0.0, -0.006556602185, -0.008064370787] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.188317222733, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.036526852874970, @@ -7639,7 +8691,9 @@ ], ] ), - "A-(T) CORRECTION ENERGY": -0.004882427, # mrcc + "A-(T) CORRECTION ENERGY": -0.004882427, # mrcc only + "B(T) CORRECTION ENERGY": -0.00518450, # ccenergy only + "CC3 CORRELATION ENERGY": -0.193441818385715, # ccenergy "CCSDT-1A CORRELATION ENERGY": -0.193424330972, # ecc "CCSDT-1B CORRELATION ENERGY": -0.193423371134, # ecc "CCSDT-2 CORRELATION ENERGY": -0.193087540038, # vcc @@ -7672,6 +8726,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": _knownmissing, "A-O(T) CORRECTION ENERGY": _knownmissing, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_pk_uhf, + "B2PLYP TOTAL ENERGY": -55.85411445881, # nwc 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -7684,29 +8740,73 @@ "reference": "rohf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, - "MP2 CORRELATION ENERGY": -0.059407254257, - "MP2 SINGLES ENERGY": -0.000688368657, - "MP2 SAME-SPIN CORRELATION ENERGY": -0.001851937488, - "MP2 TOTAL GRADIENT": np.array( + "CISD CORRELATION ENERGY": -0.08032199708731, # vcc, sd + "LCCSD CORRELATION ENERGY": -0.08517989, # vcc != p4n + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.08151590, # vcc nyi + "CCD CORRELATION ENERGY": -0.08016689737891, # vcc nyi == tce, sd + "CCSD CORRELATION ENERGY": -0.08256719, + "CCSD SINGLES ENERGY": -0.00117001688, + "CCSD SAME-SPIN CORRELATION ENERGY": -0.00230304, + "CCSD TOTAL GRADIENT": np.array( [ - # switched sign from unkn ref - 0.000000000000000, - 0.000000000000000, - 0.013388410166131, - 0.000000000000000, - 0.000000000000000, - -0.012907368096590, - 0.000000000000000, - 0.010303507439169, - -0.000240521034770, - 0.000000000000000, - -0.010303507439169, - -0.000240521034770, + 0.0, + 0.0, + 0.005323074361, + 0.0, + 0.0, + -0.005174249172, + 0.0, + 0.014881203442, + -0.000074412594, + 0.0, + -0.014881203442, + -0.000074412594, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00068823, # cfour only + "CCSDT CORRELATION ENERGY": -0.08361110233142, # vcc + # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), + # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), + }, + }, + { + "meta": { + "system": "bh3p", + "basis": "cc-pvdz", + "scf_type": "pk", + "reference": "rohf", + "fcae": "fc", + "corl_type": "conv", + "sdsc": "sc", + }, + "data": { + "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, + "MP2 CORRELATION ENERGY": -0.059407254257, + "MP2 SINGLES ENERGY": -0.000688368657, + "MP2 SAME-SPIN CORRELATION ENERGY": -0.001851937488, + "MP2 TOTAL GRADIENT": np.array( + [ + # switched sign from unkn ref + 0.000000000000000, + 0.000000000000000, + 0.013388410166131, + 0.000000000000000, + 0.000000000000000, + -0.012907368096590, + 0.000000000000000, + 0.010303507439169, + -0.000240521034770, + 0.000000000000000, + -0.010303507439169, + -0.000240521034770, ] ).reshape((-1, 3)), "MP2 TOTAL HESSIAN": np.array( # vcc by psi fd @@ -7891,34 +8991,75 @@ [0.0, -0.012725362696, -0.000120609126], ] ), - "MP4(SDQ) CORRELATION ENERGY": -0.07930873, # vcc only - "MP4(T) CORRECTION ENERGY": -0.000289639941, # vcc only - "CISD CORRELATION ENERGY": -0.08032199708731, # vcc - "LCCD CORRELATION ENERGY": -0.0824056198, # p4n - "LCCSD CORRELATION ENERGY": -0.0851177481, # p4n - # "LCCSD CORRELATION ENERGY": -0.08517989, # vcc != p4n - "CCD CORRELATION ENERGY": -0.08016689737891, # vcc nyi ??? - "CCSD CORRELATION ENERGY": -0.08256719, - "CCSD SINGLES ENERGY": -0.00117001688, - "CCSD SAME-SPIN CORRELATION ENERGY": -0.00230304, + "MP4(SDQ) CORRELATION ENERGY": -0.07930873, # vcc only, sc + "MP4(T) CORRECTION ENERGY": -0.000289639941, # vcc only, sc + "ZAPT2 CORRELATION ENERGY": -0.058899120423767, # detci (ZAPT uses special canonicalization but grouping here with sc) + "CISD CORRELATION ENERGY": -0.08031834747884, # vcc only, sc + "LCCD CORRELATION ENERGY": -0.0824056198, # p4n (likely sd since tce matches but leaving here until detangled) + # "LCCSD CORRELATION ENERGY": -0.0851177481, # p4n (was uncommented) + "LCCSD CORRELATION ENERGY": -0.08517509, # vcc nyi + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.08151150, # vcc nyi + "CCD CORRELATION ENERGY": -0.08016374258389, # vcc, sc + "BCCD CORRELATION ENERGY": -0.08269058, # ccenergy only + "CC2 CORRELATION ENERGY": -0.0602475799, # ccenergy only, sc + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [ + 0.0, + 0.0, + 0.011923571677, + 0.0, + 0.0, + -0.011504255786, + 0.0, + 0.010550478287, + -0.000209657945, + 0.0, + -0.010550478287, + -0.000209657945, + ] + ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.082563103526, # vcc + "CCSD SINGLES ENERGY": -0.001170121907, # vcc & ecc + "CCSD SAME-SPIN CORRELATION ENERGY": -0.0023025, # ecc "CCSD TOTAL GRADIENT": np.array( + # ccenergy findif-5 (to 1e-6 this sc == sd) [ 0.0, 0.0, - 0.005323074361, + 0.005324268016, 0.0, 0.0, - -0.005174249172, + -0.005175469821, 0.0, - 0.014881203442, - -0.000074412594, + 0.014881252049, + -0.000074399098, 0.0, - -0.014881203442, - -0.000074412594, + -0.014881252049, + -0.000074399098, ] ).reshape((-1, 3)), - "(T) CORRECTION ENERGY": -0.00068823, # cfour only - "CCSDT CORRELATION ENERGY": -0.08361110233142, # vcc + "(T) CORRECTION ENERGY": -0.000691982886, # vcc + "CCSD(T) TOTAL GRADIENT": np.array( + # ccenergy findif-5 (to 1e-6 this sc == sd) + [ + 0.0, + 0.0, + 0.004576121181, + 0.0, + 0.0, + -0.004510736115, + 0.0, + 0.01496004535, + -0.000032692533, + 0.0, + -0.01496004535, + -0.000032692533, + ] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.000678625130, # mrcc only, sc + "B(T) CORRECTION ENERGY": -0.00061088, # ccenergy only, sc + "CC3 CORRELATION ENERGY": -0.083247773021380, # ccenergy only, sc + "CCSDT CORRELATION ENERGY": -0.083606448205, # mrcc, sc "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, "OMP2 CORRELATION ENERGY": _knownmissing, "OMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, @@ -7971,14 +9112,55 @@ "reference": "rohf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, + "CISD CORRELATION ENERGY": -0.16970933, # vcc, sd + "LCCSD CORRELATION ENERGY": -0.18080394, # vcc != p4n (was commented) + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.14354870, # vcc nyi only + "CCD CORRELATION ENERGY": -0.17252087862035, # vcc nyi == tce, sd + "CCSD CORRELATION ENERGY": -0.175988485854028, + "CCSD SINGLES ENERGY": -0.003256808469230, + "CCSD SAME-SPIN CORRELATION ENERGY": -0.033291143258924, + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0, + 0.030051791297, + 0.0, + 0.016301545337, + -0.015025895649, + 0.0, + -0.016301545337, + -0.015025895649, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.003863167899, # vcc only + "CCSDT CORRELATION ENERGY": -0.18030677104047, # vcc + # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), + # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), + }, + }, + { + "meta": { + "system": "nh2", + "basis": "aug-cc-pvdz", + "scf_type": "pk", + "reference": "rohf", + "fcae": "fc", + "corl_type": "conv", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, - "MP2 CORRELATION ENERGY": -0.15702660833165538, - "MP2 SINGLES ENERGY": -0.0028059971624814647, - "MP2 SAME-SPIN CORRELATION ENERGY": -0.03466304269235235, + "MP2 CORRELATION ENERGY": -0.15702660833165538, # sd == sc + "MP2 SINGLES ENERGY": -0.0028059971624814647, # sd == sc + "MP2 SAME-SPIN CORRELATION ENERGY": -0.03466304269235235, # sd == sc "MP2 TOTAL GRADIENT": np.array( [ 0.0, @@ -8010,31 +9192,35 @@ "MP3 TOTAL GRADIENT": np.array( # vcc by fd psi [[0.0, 0.0, 0.0280810549], [0.0, 0.0150218165, -0.0140405275], [0.0, -0.0150218165, -0.0140405275]] ), - "MP4(SDQ) CORRELATION ENERGY": -0.17541828, # vcc only - "MP4(T) CORRECTION ENERGY": -0.00334215131, # vcc only - "CISD CORRELATION ENERGY": -0.16970933003145, # vcc - "LCCD CORRELATION ENERGY": -0.1769020687, # p4n - "LCCSD CORRELATION ENERGY": -0.1807707740, # p4n - # "LCCSD CORRELATION ENERGY": -0.18080394, # vcc != p4n - "CCD CORRELATION ENERGY": -0.17252087862035, # vcc nyi ??? - "CCSD CORRELATION ENERGY": -0.175988485854028, - "CCSD SINGLES ENERGY": -0.003256808469230, - "CCSD SAME-SPIN CORRELATION ENERGY": -0.033291143258924, + "MP4(SDQ) CORRELATION ENERGY": -0.17541828, # vcc only, sc + "MP4(T) CORRECTION ENERGY": -0.00334215131, # vcc only, sc + "ZAPT2 CORRELATION ENERGY": -0.156282101871335, # detci + "CISD CORRELATION ENERGY": -0.169713778760, # vcc (-0.16970933003145, # vcc longstanding) + "LCCD CORRELATION ENERGY": -0.1769020687, # p4n (likely sd since tce matches but leaving here until detangled) + # "LCCSD CORRELATION ENERGY": -0.1807707740, # p4n (was uncommented) + "LCCSD CORRELATION ENERGY": -0.18080894256088, # vcc != p4n, sc + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.14355320, # vcc nyi only + "CCD CORRELATION ENERGY": -0.17252609, # vcc + "BCCD CORRELATION ENERGY": -0.175845488255032, # ccenergy only + "CC2 CORRELATION ENERGY": -0.1581932061, # ccenergy only, sc + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.027576804444, 0.0, 0.014704262054, -0.013788402222, 0.0, -0.014704262054, -0.013788402222] + ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.175993216083, # vcc + "CCSD SINGLES ENERGY": -0.003256554797, # vcc & ecc + "CCSD SAME-SPIN CORRELATION ENERGY": -0.033292, # ecc "CCSD TOTAL GRADIENT": np.array( - [ - 0.0, - 0.0, - 0.030051791297, - 0.0, - 0.016301545337, - -0.015025895649, - 0.0, - -0.016301545337, - -0.015025895649, - ] + # ccenergy findif-5 (to 1e-6 this sc == sd) + [0.0, 0.0, 0.030052138921, 0.0, 0.016301704865, -0.015026069461, 0.0, -0.016301704865, -0.015026069461] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.003868160727, # vcc, sc + "CCSD(T) TOTAL GRADIENT": np.array( # ccenergy findif-5 + [0.0, 0.0, 0.031949750405, 0.0, 0.017311094784, -0.015974875203, 0.0, -0.017311094784, -0.015974875203] ).reshape((-1, 3)), - "(T) CORRECTION ENERGY": -0.003863167899, # cfour only - "CCSDT CORRELATION ENERGY": -0.18030677104047, # vcc (different orbs: -0.18031166502580) + "A-(T) CORRECTION ENERGY": -0.003784992966, # mrcc only, sc + "B(T) CORRECTION ENERGY": -0.003998082545023, # ccenergy only, sc + "CC3 CORRELATION ENERGY": -0.179979065555105, # ccenergy only, sc + "CCSDT CORRELATION ENERGY": -0.18031166502580, # vcc "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, "OMP2 CORRELATION ENERGY": _knownmissing, "OMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, @@ -8084,6 +9270,47 @@ "reference": "rohf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", + }, + "data": { + "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, + "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, + "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, + "CISD CORRELATION ENERGY": -0.18613466061896, # vcc + "LCCSD CORRELATION ENERGY": -0.19795428, # vcc != p4n + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.15734510, # vcc nyi, sd + "CCD CORRELATION ENERGY": -0.18921914785643, # vcc nyi == tce, sd + "CCSD CORRELATION ENERGY": -0.19282621471297376, + "CCSD SINGLES ENERGY": -0.003354603508621, + "CCSD SAME-SPIN CORRELATION ENERGY": -0.036502859698546, + "CCSD TOTAL GRADIENT": np.array( + [ + 0.0, + 0.0, + 0.017873897449, + 0.0, + 0.007653541045, + -0.008936948724, + 0.0, + -0.007653541045, + -0.008936948724, + ] + ).reshape((-1, 3)), + "(T) CORRECTION ENERGY": -0.00504351, # cfour only + "CCSDT CORRELATION ENERGY": -0.19824510672649, # vcc + # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), + # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), + }, + }, + { + "meta": { + "system": "nh2", + "basis": "cfour-qz2p", + "scf_type": "pk", + "reference": "rohf", + "fcae": "fc", + "corl_type": "conv", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, @@ -8127,31 +9354,35 @@ [0.0, -0.006224027206, -0.007832241963], ] ), - "MP4(SDQ) CORRELATION ENERGY": -0.19243169, # vcc only - "MP4(T) CORRECTION ENERGY": -0.004597066465, # vcc only - "CISD CORRELATION ENERGY": -0.18613466061896, # vcc - "LCCD CORRELATION ENERGY": -0.1939920915, # p4n - "LCCSD CORRELATION ENERGY": -0.1979175937, # p4n - # "LCCSD CORRELATION ENERGY": -0.19795428, # vcc != p4n - "CCD CORRELATION ENERGY": -0.18921914785643, # vcc nyi ??? - "CCSD CORRELATION ENERGY": -0.19282621471297376, - "CCSD SINGLES ENERGY": -0.003354603508621, - "CCSD SAME-SPIN CORRELATION ENERGY": -0.036502859698546, + "MP4(SDQ) CORRELATION ENERGY": -0.19243169, # vcc only, sc + "MP4(T) CORRECTION ENERGY": -0.004597066465, # vcc only, sc + "ZAPT2 CORRELATION ENERGY": -0.17532659, # gamess + "CISD CORRELATION ENERGY": -0.186140372647, # vcc, sc + "LCCD CORRELATION ENERGY": -0.1939920915, # p4n (likely sd since tce matches but leaving here until detangled) + # "LCCSD CORRELATION ENERGY": -0.1979175937, # p4n (was uncommented) + "LCCSD CORRELATION ENERGY": -0.19796066, # vcc nyi, sc + "LCCSD OPPOSITE-SPIN CORRELATION ENERGY": -0.15734990, # vcc nyi, sc + "CCD CORRELATION ENERGY": -0.18922567778994, # vcc, sc + "BCCD CORRELATION ENERGY": -0.19269438, # ccenergy only + "CC2 CORRELATION ENERGY": -0.1772785627, # ccenergy only, sc + "CC2 TOTAL GRADIENT": np.array( # ccenergy, findif-5 + [0.0, 0.0, 0.016255578053, 0.0, 0.006637178638, -0.008127789026, 0.0, -0.006637178638, -0.008127789026] + ).reshape((-1, 3)), + "CCSD CORRELATION ENERGY": -0.1928322825369395, # vcc + "CCSD SINGLES ENERGY": -0.00335427534294, # vcc & ecc + "CCSD SAME-SPIN CORRELATION ENERGY": -0.0365048, # ecc "CCSD TOTAL GRADIENT": np.array( - [ - 0.0, - 0.0, - 0.017873897449, - 0.0, - 0.007653541045, - -0.008936948724, - 0.0, - -0.007653541045, - -0.008936948724, - ] + # ccenergy findif-5 (to 1e-6 this sc == sd) + [0.0, 0.0, 0.017874684927, 0.0, 0.007653820061, -0.008937342463, 0.0, -0.007653820061, -0.008937342463] ).reshape((-1, 3)), - "(T) CORRECTION ENERGY": -0.00504351, # cfour only - "CCSDT CORRELATION ENERGY": -0.19824510672649, # vcc + "(T) CORRECTION ENERGY": -0.005047880396, # vcc + "CCSD(T) TOTAL GRADIENT": np.array( # ccenergy findif-5 + [0.0, 0.0, 0.020046694566, 0.0, 0.008736311342, -0.010023347283, 0.0, -0.008736311342, -0.010023347283] + ).reshape((-1, 3)), + "A-(T) CORRECTION ENERGY": -0.004942680340, # mrcc only, sc + "B(T) CORRECTION ENERGY": -0.00518478, # ccenergy only, sc + "CC3 CORRELATION ENERGY": -0.198016086042130, # ccenergy only, sc + "CCSDT CORRELATION ENERGY": -0.19825144107785, # vcc "OMP2 REFERENCE CORRECTION ENERGY": _knownmissing, "OMP2 CORRELATION ENERGY": _knownmissing, "OMP2 SAME-SPIN CORRELATION ENERGY": _knownmissing, @@ -8202,6 +9433,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, @@ -8217,6 +9449,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00193646, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00196115, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_pk_rhf, # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -8229,6 +9462,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, @@ -8244,6 +9478,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00523874, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00523635, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_pk_rhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8256,6 +9491,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, @@ -8271,6 +9507,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00726403, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00718185, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_pk_rhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8283,6 +9520,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, @@ -8301,6 +9539,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00062618, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00060937, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_pk_uhf, # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -8313,6 +9552,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, @@ -8331,6 +9571,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00384405, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00376422, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_pk_uhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8343,6 +9584,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, @@ -8361,6 +9603,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00516691, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00506463, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_pk_uhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8373,6 +9616,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, @@ -8393,6 +9637,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, @@ -8413,6 +9658,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, @@ -8434,6 +9680,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, @@ -8449,6 +9696,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00192057, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00194429, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_pk_rhf, # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -8461,6 +9709,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, @@ -8476,6 +9725,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00521255, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00520986, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_pk_rhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8488,6 +9738,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, @@ -8503,6 +9754,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00709694, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00701833, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_pk_rhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8515,6 +9767,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, @@ -8533,6 +9786,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00060405, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00058791, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_pk_uhf, # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -8545,6 +9799,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, @@ -8563,6 +9818,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00381142, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00373217, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_pk_uhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8575,6 +9831,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, @@ -8593,6 +9850,7 @@ "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00498297, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00488274, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_pk_uhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8605,6 +9863,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, @@ -8625,6 +9884,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, @@ -8645,6 +9905,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, @@ -8666,6 +9927,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, @@ -8681,12 +9943,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000926859678, 0.0, 0.0, 0.000926859678]).reshape((-1, 3)), "LCCD CORRELATION ENERGY": -0.2100497124, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002190589954, 0.0, 0.0, -0.002190589954]).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.20888438, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00193859, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00196333, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_pk_rhf, + "B2PLYP TOTAL ENERGY": -100.3645971549267983, # psi, 99,590 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -8699,6 +9963,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, @@ -8710,11 +9975,13 @@ "MP3 CORRELATION ENERGY": -0.22652962, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2320261414, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.22954333, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00524393, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00524145, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_pk_rhf, + "B2PLYP TOTAL ENERGY": -76.3804039258306062, # psi, 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8727,6 +9994,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, @@ -8738,11 +10006,13 @@ "MP3 CORRELATION ENERGY": -0.27294176, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2786878429, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.27570207, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00726375, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00718158, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_pk_rhf, + "B2PLYP TOTAL ENERGY": -76.4168035769188378, # psi, 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8755,6 +10025,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, @@ -8767,12 +10038,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.00235854, # dfocc "LCCD CORRELATION ENERGY": -0.0835080983, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024018298, # dfocc "CCSD CORRELATION ENERGY": -0.08224363, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00062669, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00060985, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_pk_uhf, + "B2PLYP TOTAL ENERGY": -26.0729378891483954, # psi, 99,590 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -8785,6 +10058,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, @@ -8797,12 +10071,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.03530465, # dfocc "LCCD CORRELATION ENERGY": -0.1771107929, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0340809591, # dfocc "CCSD CORRELATION ENERGY": -0.17396848, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00384851, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00376850, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_pk_uhf, + "B2PLYP TOTAL ENERGY": -55.8336257642485307, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8815,6 +10091,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, @@ -8827,12 +10104,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130382, # dfocc "LCCD CORRELATION ENERGY": -0.2167841215, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401306929, # dfocc "CCSD CORRELATION ENERGY": -0.21329436, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00516666, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00506439, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_pk_uhf, + "B2PLYP TOTAL ENERGY": -55.8610710137206539, # psi, 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8845,6 +10124,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, @@ -8866,6 +10146,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, @@ -8887,6 +10168,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, @@ -8909,6 +10191,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, @@ -8923,11 +10206,13 @@ "MP3 CORRELATION ENERGY": -0.20463304, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2081020566, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.20695586, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00192267, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00194643, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_pk_rhf, + "B2PLYP TOTAL ENERGY": -100.3639796418507899, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -8940,6 +10225,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, @@ -8951,11 +10237,13 @@ "MP3 CORRELATION ENERGY": -0.22425409, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2297524911, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.22730597, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00521769, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00521491, # dfocc, tight + "B2PLYP TOTAL ENERGY": -76.3796850854499780, # psi 55,590 + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_pk_rhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8968,6 +10256,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, @@ -8979,11 +10268,13 @@ "MP3 CORRELATION ENERGY": -0.24747778, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2531939249, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.25033030, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00709666, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00701806, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_pk_rhf, + "B2PLYP TOTAL ENERGY": -76.4096994249378554, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -8996,6 +10287,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, @@ -9008,12 +10300,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.00220548, # dfocc "LCCD CORRELATION ENERGY": -0.0825046579, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022547041, # dfocc "CCSD CORRELATION ENERGY": -0.08124172, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00060454, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00058837, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_pk_uhf, + "B2PLYP TOTAL ENERGY": -26.0726092204242192, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -9026,6 +10320,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, @@ -9038,12 +10333,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.03460729, # dfocc "LCCD CORRELATION ENERGY": -0.1748557523, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333918420, # dfocc "CCSD CORRELATION ENERGY": -0.17174585, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00381584, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00373642, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_pk_uhf, + "B2PLYP TOTAL ENERGY": -55.8329139653478279, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9056,6 +10353,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, @@ -9068,12 +10366,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.03792262, # dfocc "LCCD CORRELATION ENERGY": -0.1917015960, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367596684, # dfocc "CCSD CORRELATION ENERGY": -0.18831642, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00498272, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00488249, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_pk_uhf, + "B2PLYP TOTAL ENERGY": -55.8541121912572009, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9086,6 +10386,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, @@ -9107,6 +10408,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, @@ -9128,6 +10430,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, @@ -9150,10 +10453,12 @@ "reference": "rhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, + # "HF TOTAL HESSIAN": _hess_scf_hf_dz_cd_rhf, "MP2 CORRELATION ENERGY": -0.20377328786815951, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.05427570, @@ -9170,30 +10475,71 @@ "REMP2 CORRELATION ENERGY": -0.208401248910, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.20990226, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array( # dfocc findif-5 [0.0, 0.0, 0.002193849073, 0.0, 0.0, -0.002193849073] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.2081480005, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( + # dfocc findif-5 tight + [0.0, 0.0, 0.000827082456, 0.0, 0.0, -0.000827082456] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.20873986003026, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04857381, + "CCSD TOTAL GRADIENT": np.array( + # dfocc findif-5 tight + [0.0, 0.0, 0.001979500372, 0.0, 0.0, -0.001979500372] + ).reshape((-1, 3)), "(T) CORRECTION ENERGY": -0.00193631092143, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight, findif-5 + [0.0, 0.0, 0.003075112296, 0.0, 0.0, -0.003075112296] + ).reshape((-1, 3)), "A-(T) CORRECTION ENERGY": -0.00196099396220, # dfocc, tight "OMP2 REFERENCE CORRECTION ENERGY": 0.000704847713, # dfocc, tight "OMP2 CORRELATION ENERGY": -0.204457056936, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [0.0, 0.0, 0.004099545733, 0.0, 0.0, -0.004099545733] + ).reshape((-1, 3)), "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000571702068, # dfocc, tight "OMP2.5 CORRELATION ENERGY": -0.205680612213, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [0.0, 0.0, 0.002008491447, 0.0, 0.0, -0.002008491447] + ).reshape((-1, 3)), "OMP3 REFERENCE CORRECTION ENERGY": 0.000467209128, # dfocc, tight "OMP3 CORRELATION ENERGY": -0.206931341471, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [0.0, 0.0, -0.000016455846, 0.0, 0.0, 0.000016455846] + ).reshape((-1, 3)), "OREMP2 REFERENCE CORRECTION ENERGY": 0.000553277131, # dfocc, tight "OREMP2 CORRELATION ENERGY": -0.208938401219, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [0.0, 0.0, 0.00282065206, 0.0, 0.0, -0.00282065206] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.000552265186, # dfocc, tight "OLCCD CORRELATION ENERGY": -0.210437984945, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, findif-5, tight, sc + [0.0, 0.0, 0.003382226985, 0.0, 0.0, -0.003382226985] + ).reshape((-1, 3)), "OCCD REFERENCE CORRECTION ENERGY": 0.000511278480, # dfocc, tight "OCCD CORRELATION ENERGY": -0.208645666360, # dfocc, tight "O(T) CORRECTION ENERGY": -0.002062122653, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.002042124365, # dfocc, tight + "SVWN TOTAL ENERGY": -99.97974226710002, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.019330333461, 0.0, 0.0, -0.019330333461] + ).reshape((-1, 3)), + "PBE TOTAL ENERGY": -100.33526326, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.020101373239, 0.0, 0.0, -0.020101373239] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -100.43551459, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.01136685656, 0.0, 0.0, -0.01136685656] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_cd_rhf, # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -9206,6 +10552,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_cd_rhf, @@ -9232,7 +10579,9 @@ "REMP2 CORRELATION ENERGY": -0.229445833755, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.23188949, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, + "CCD CORRELATION ENERGY": -0.2280230001, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.22941289840818, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05017955, @@ -9252,6 +10601,19 @@ "OCCD CORRELATION ENERGY": -0.229120333540, # dfocc, tight "O(T) CORRECTION ENERGY": -0.005573969849, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.005476248095, # dfocc, tight + "SVWN TOTAL ENERGY": -76.07573625160775, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.017008805687, 0.0, 0.012808822434, -0.008504402844, 0.0, -0.012808822434, -0.008504402844] + ).reshape((-1, 3)), + "PBE TOTAL ENERGY": -76.35898375776449, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.018083226924, 0.0, 0.011576350536, -0.009041613462, 0.0, -0.011576350536, -0.009041613462] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -76.44455249, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.007469575531, 0.0, 0.006128608861, -0.003734787766, 0.0, -0.006128608861, -0.003734787766] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_cd_rhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9264,6 +10626,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_cd_rhf, @@ -9290,7 +10653,9 @@ "REMP2 CORRELATION ENERGY": -0.276442808601, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.27869015, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, + "CCD CORRELATION ENERGY": -0.2741709643, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.27570421327166, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05801141, @@ -9310,6 +10675,19 @@ "OCCD CORRELATION ENERGY": -0.275416999785, # dfocc, tight "O(T) CORRECTION ENERGY": -0.007572980491, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.007457755255, # dfocc, tight + "SVWN TOTAL ENERGY": -76.10234910181312, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.011171500733, 0.0, 0.009514061362, -0.005585750366, 0.0, -0.009514061362, -0.005585750366] + ).reshape((-1, 3)), + "PBE TOTAL ENERGY": -76.38214387, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.012782045518, 0.0, 0.008610884679, -0.006391022759, 0.0, -0.008610884679, -0.006391022759] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -76.46846507, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.00202921515, 0.0, 0.003048184166, -0.001014607575, 0.0, -0.003048184166, -0.001014607575] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_cd_rhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9322,10 +10700,12 @@ "reference": "uhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_cd_uhf, "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_uhf, + # "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_cd_uhf, "MP2 CORRELATION ENERGY": -0.059476326350818454, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.0019188791023, @@ -9369,7 +10749,7 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.002339588819, # dfocc, tight "LCCD CORRELATION ENERGY": -0.08343038, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.00240059, # dfocc "LCCD TOTAL GRADIENT": np.array( [ @@ -9387,28 +10767,213 @@ -0.000043034255, ] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.08113343, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( + # dfocc findif-5 tight + [ + 0.0, + 0.0, + 0.0064041956, + 0.0, + 0.0, + -0.006210948996, + 0.0, + 0.014427521395, + -0.000096623302, + 0.0, + -0.014427521395, + -0.000096623302, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.08216852322069, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, + "CCSD TOTAL GRADIENT": np.array( + # dfocc findif-5 tight + [ + 0.0, + 0.0, + 0.005208056118, + 0.0, + 0.0, + -0.005066275308, + 0.0, + 0.014858029899, + -0.000070890405, + 0.0, + -0.014858029899, + -0.000070890405, + ] + ).reshape((-1, 3)), "(T) CORRECTION ENERGY": -0.00062616540400, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( + # dfocc findif-5 tight + [ + 0.0, + 0.0, + 0.004696859967, + 0.0, + 0.0, + -0.004638013918, + 0.0, + 0.014937987395, + -0.000029423024, + 0.0, + -0.014937987395, + -0.000029423024, + ] + ).reshape((-1, 3)), "A-(T) CORRECTION ENERGY": -0.00060935179141, # dfocc, tight "OMP2 REFERENCE CORRECTION ENERGY": 0.000395339866, # dfocc, tight "OMP2 CORRELATION ENERGY": -0.059851604202, # dfocc, tight "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001971334763, # dfocc, tight - "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000564647007, # dfocc, tight - "OMP2.5 CORRELATION ENERGY": -0.067670676114, # dfocc, tight - "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002198889579, # dfocc, tight - "OMP3 REFERENCE CORRECTION ENERGY": 0.000777636403, # dfocc, tight - "OMP3 CORRELATION ENERGY": -0.075525183445, # dfocc, tight - "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002426255771, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.012014926118, + 0.0, + 0.0, + -0.011616714081, + 0.0, + 0.010556988797, + -0.000199106019, + 0.0, + -0.010556988797, + -0.000199106019, + ] + ).reshape((-1, 3)), + "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000564647007, # dfocc, tight + "OMP2.5 CORRELATION ENERGY": -0.067670676114, # dfocc, tight + "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002198889579, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.010258655017, + 0.0, + 0.0, + -0.009975425021, + 0.0, + 0.011807301213, + -0.000141614998, + 0.0, + -0.011807301213, + -0.000141614998, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000777636403, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.075525183445, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002426255771, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.008454603092, + 0.0, + 0.0, + -0.008286658589, + 0.0, + 0.013068349488, + -0.000083972251, + 0.0, + -0.013068349488, + -0.000083972251, + ] + ).reshape((-1, 3)), "OREMP2 REFERENCE CORRECTION ENERGY": 0.001061022340, # dfocc, tight "OREMP2 CORRELATION ENERGY": -0.078990084532, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.005896409683, + 0.0, + 0.0, + -0.005784924233, + 0.0, + 0.014365074414, + -0.000055742725, + 0.0, + -0.014365074414, + -0.000055742725, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.001484257667, # dfocc, tight "OLCCD CORRELATION ENERGY": -0.084737023607, # dfocc, tight "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002448903277, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, findif-5, tight, sc + [ + 0.0, + 0.0, + 0.002950898504, + 0.0, + 0.0, + -0.002932789842, + 0.0, + 0.015723337205, + -0.000009054331, + 0.0, + -0.015723337205, + -0.000009054331, + ] + ).reshape((-1, 3)), "OCCD REFERENCE CORRECTION ENERGY": 0.001166023651, # dfocc, tight "OCCD CORRELATION ENERGY": -0.082184596469, # dfocc, tight "O(T) CORRECTION ENERGY": -0.000628150337, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.000605639575, # dfocc, tight + "SVWN TOTAL ENERGY": -25.88284516371439, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [ + 0.0, + 0.0, + -0.007521150796, + 0.0, + 0.0, + 0.002274281261, + 0.0, + 0.036134178605, + 0.002623434767, + 0.0, + -0.036134178605, + 0.002623434767, + ] + ).reshape((-1, 3)), + "PBE TOTAL ENERGY": -26.04684191, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [ + 0.0, + 0.0, + -0.002919057618, + 0.0, + 0.0, + -0.000173763979, + 0.0, + 0.02614258472, + 0.001546410798, + 0.0, + -0.02614258472, + 0.001546410798, + ] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -26.11402203, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [ + 0.0, + 0.0, + 0.003320289103, + 0.0, + 0.0, + -0.005826956801, + 0.0, + 0.019182511328, + 0.001253333849, + 0.0, + -0.019182511328, + 0.001253333849, + ] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_cd_uhf, # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -9421,6 +10986,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_cd_uhf, @@ -9448,8 +11014,10 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.034552222422, # dfocc, tight "LCCD CORRELATION ENERGY": -0.17701192, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.03413070, # dfocc + "CCD CORRELATION ENERGY": -0.17274477, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.17387519037716, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00384402655927, # dfocc, tight @@ -9472,6 +11040,19 @@ "OCCD CORRELATION ENERGY": -0.173723374782, # dfocc, tight "O(T) CORRECTION ENERGY": -0.003989459873, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.003889358031, # dfocc, tight + "SVWN TOTAL ENERGY": -55.57345144327663, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.035469689186, 0.0, 0.020928985861, -0.017734844593, 0.0, -0.020928985861, -0.017734844593] + ).reshape((-1, 3)), + "PBE TOTAL ENERGY": -55.81475332612209, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.035840315894, 0.0, 0.019756083894, -0.017920157947, 0.0, -0.019756083894, -0.017920157947] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -55.89009263, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.0268141821, 0.0, 0.01494743893, -0.01340709105, 0.0, -0.01494743893, -0.01340709105] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_cd_uhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9484,6 +11065,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_uhf, @@ -9511,8 +11093,10 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.040612908150, # dfocc, tight "LCCD CORRELATION ENERGY": -0.21678706, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.04013515, # dfocc + "CCD CORRELATION ENERGY": -0.21199584, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.21329730737718, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00516682217061, # dfocc, tight @@ -9535,6 +11119,19 @@ "OCCD CORRELATION ENERGY": -0.213139214735, # dfocc, tight "O(T) CORRECTION ENERGY": -0.005339052936, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.005215408128, # dfocc, tight + "SVWN TOTAL ENERGY": -55.59260769222509, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.028884098124, 0.0, 0.016574869248, -0.014442049062, 0.0, -0.016574869248, -0.014442049062] + ).reshape((-1, 3)), + "PBE TOTAL ENERGY": -55.83099556, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.02962368704, 0.0, 0.015649420616, -0.01481184352, 0.0, -0.015649420616, -0.01481184352] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -55.90727490, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590, findif-5 + [0.0, 0.0, 0.020000075259, 0.0, 0.010436428357, -0.01000003763, 0.0, -0.010436428357, -0.01000003763] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_cd_uhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9547,10 +11144,12 @@ "reference": "rohf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_cd_rohf, "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_rohf, + # "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_cd_rohf, "MP2 CORRELATION ENERGY": -0.06046475293245379, "MP2 SINGLES ENERGY": -0.00069387098844, "MP2 SAME-SPIN CORRELATION ENERGY": -0.002005071400, @@ -9561,17 +11160,97 @@ "OMP2 REFERENCE CORRECTION ENERGY": -0.001128324491, # dfocc, tight "OMP2 CORRELATION ENERGY": -0.061375267646, # dfocc, tight "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001971334332, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.012014926118, + 0.0, + 0.0, + -0.011616714077, + 0.0, + 0.010556988794, + -0.00019910602, + 0.0, + -0.010556988794, + -0.00019910602, + ] + ).reshape((-1, 3)), "OMP2.5 REFERENCE CORRECTION ENERGY": -0.000959016912, # dfocc, tight "OMP2.5 CORRELATION ENERGY": -0.069194339558, # dfocc, tight "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002198888868, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.010258655018, + 0.0, + 0.0, + -0.009975425018, + 0.0, + 0.011807301211, + -0.000141615, + 0.0, + -0.011807301211, + -0.000141615, + ] + ).reshape((-1, 3)), "OMP3 REFERENCE CORRECTION ENERGY": -0.000746026622, # dfocc, tight "OMP3 CORRELATION ENERGY": -0.077048846889, # dfocc, tight "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002426255644, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.008454603088, + 0.0, + 0.0, + -0.008286658586, + 0.0, + 0.013068349485, + -0.000083972251, + 0.0, + -0.013068349485, + -0.000083972251, + ] + ).reshape((-1, 3)), "OREMP2 REFERENCE CORRECTION ENERGY": -0.000462639536, # dfocc, tight "OREMP2 CORRELATION ENERGY": -0.080513747976, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.00589640968, + 0.0, + 0.0, + -0.005784924229, + 0.0, + 0.014365074413, + -0.000055742725, + 0.0, + -0.014365074413, + -0.000055742725, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": -0.000039411002, # dfocc, tight "OLCCD CORRELATION ENERGY": -0.086260687051, # dfocc, tight "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002448904007, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, findif-5, tight, sc + [ + 0.0, + 0.0, + 0.002950898507, + 0.0, + 0.0, + -0.002932789839, + 0.0, + 0.015723337202, + -0.000009054334, + 0.0, + -0.015723337202, + -0.000009054334, + ] + ).reshape((-1, 3)), "OCCD REFERENCE CORRECTION ENERGY": -0.000357639780, # dfocc, tight "OCCD CORRELATION ENERGY": -0.083708259924, # dfocc, tight "O(T) CORRECTION ENERGY": -0.000628150338, # dfocc, tight @@ -9588,6 +11267,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_cd_rohf, @@ -9638,6 +11318,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_rohf, @@ -9689,10 +11370,12 @@ "reference": "rhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, + # "HF TOTAL HESSIAN": _hess_scf_hf_dz_cd_rhf, "MP2 CORRELATION ENERGY": -0.201619244596, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.05348825, @@ -9709,30 +11392,59 @@ "REMP2 CORRELATION ENERGY": -0.206423120122, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.20795503, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array( # dfocc findif-5 fc cd+cd [0.0, 0.0, 0.002525704147, 0.0, 0.0, -0.002525704147] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.2062220430, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( + # dfocc findif-5 fc cd+cd tight + [0.0, 0.0, 0.001167911218, 0.0, 0.0, -0.001167911218] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.20681170792808, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04787083, + "CCSD TOTAL GRADIENT": np.array( + # dfocc findif-5 fc cd+cd tight + [0.0, 0.0, 0.002325504721, 0.0, 0.0, -0.002325504721] + ).reshape((-1, 3)), "(T) CORRECTION ENERGY": -0.00192042037371, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( # dfocc, tight, findif-5 + [0.0, 0.0, 0.003419339394, 0.0, 0.0, -0.003419339394] + ).reshape((-1, 3)), "A-(T) CORRECTION ENERGY": -0.00194413458399, # dfocc, tight "OMP2 REFERENCE CORRECTION ENERGY": 0.000702500011, # dfocc, tight "OMP2 CORRELATION ENERGY": -0.202330761197, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [0.0, 0.0, 0.004482045565, 0.0, 0.0, -0.004482045565] + ).reshape((-1, 3)), "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000571428855, # dfocc, tight "OMP2.5 CORRELATION ENERGY": -0.203698037577, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [0.0, 0.0, 0.002413412285, 0.0, 0.0, -0.002413412285] + ).reshape((-1, 3)), "OMP3 REFERENCE CORRECTION ENERGY": 0.000468982166, # dfocc, tight "OMP3 CORRELATION ENERGY": -0.205112639670, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [0.0, 0.0, 0.000419528739, 0.0, 0.0, -0.000419528739] + ).reshape((-1, 3)), "OREMP2 REFERENCE CORRECTION ENERGY": 0.000554016472, # dfocc, tight "OREMP2 CORRELATION ENERGY": -0.207066289816, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [0.0, 0.0, 0.003235950588, 0.0, 0.0, -0.003235950588] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.000553491444, # dfocc, tight "OLCCD CORRELATION ENERGY": -0.208617145287, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [0.0, 0.0, 0.003803435612, 0.0, 0.0, -0.003803435612] + ).reshape((-1, 3)), "OCCD REFERENCE CORRECTION ENERGY": 0.000511777936, # dfocc, tight "OCCD CORRELATION ENERGY": -0.206827599221, # dfocc, tight "O(T) CORRECTION ENERGY": -0.002043157128, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.002023030659, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_cd_rhf, # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -9745,6 +11457,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_cd_rhf, @@ -9771,7 +11484,9 @@ "REMP2 CORRELATION ENERGY": -0.227139386881, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.22961642, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, + "CCD CORRELATION ENERGY": -0.2257842561, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.22717606848165, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04939986, @@ -9791,6 +11506,7 @@ "OCCD CORRELATION ENERGY": -0.226990468428, # dfocc, tight "O(T) CORRECTION ENERGY": -0.005543695574, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.005445988059, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_cd_rhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9803,6 +11519,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_cd_rhf, @@ -9829,7 +11546,9 @@ "REMP2 CORRELATION ENERGY": -0.251016068140, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.25319315, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, + "CCD CORRELATION ENERGY": -0.2488498077, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.25032938698805, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05405638, @@ -9849,6 +11568,7 @@ "OCCD CORRELATION ENERGY": -0.250063908572, # dfocc, tight "O(T) CORRECTION ENERGY": -0.007402343012, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.007289120982, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_cd_rhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -9861,10 +11581,12 @@ "reference": "uhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_cd_uhf, "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_uhf, + # "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_cd_uhf, "MP2 CORRELATION ENERGY": -0.058410863785614, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.001767642489, @@ -9908,7 +11630,7 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.002190684009, # dfocc, tight "LCCD CORRELATION ENERGY": -0.08242726, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.00225350, # dfocc "LCCD TOTAL GRADIENT": np.array( [ @@ -9926,28 +11648,162 @@ -0.000048867243, ] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.08014246, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( + # dfocc findif-5 tight + [ + 0.0, + 0.0, + 0.006157735197, + 0.0, + 0.0, + -0.005953159624, + 0.0, + 0.014424722031, + -0.000102287787, + 0.0, + -0.014424722031, + -0.000102287787, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.08116696345172, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, + "CCSD TOTAL GRADIENT": np.array( + # dfocc findif-5 tight + [ + 0.0, + 0.0, + 0.004963224373, + 0.0, + 0.0, + -0.004809612915, + 0.0, + 0.014854893513, + -0.000076805729, + 0.0, + -0.014854893513, + -0.000076805729, + ] + ).reshape((-1, 3)), "(T) CORRECTION ENERGY": -0.00060403476990, # dfocc, tight + "CCSD(T) TOTAL GRADIENT": np.array( + # dfocc findif-5 tight + [ + 0.0, + 0.0, + 0.004461517471, + 0.0, + 0.0, + -0.004390206103, + 0.0, + 0.014934316994, + -0.000035655684, + 0.0, + -0.014934316994, + -0.000035655684, + ] + ).reshape((-1, 3)), "A-(T) CORRECTION ENERGY": -0.00058789584036, # dfocc, tight "OMP2 REFERENCE CORRECTION ENERGY": 0.000393271089, # dfocc, tight "OMP2 CORRELATION ENERGY": -0.058955062039, # dfocc, tight "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001822163929, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.011799994885, + 0.0, + 0.0, + -0.01138752044, + 0.0, + 0.010550315239, + -0.000206237223, + 0.0, + -0.010550315239, + -0.000206237223, + ] + ).reshape((-1, 3)), "OMP2.5 REFERENCE CORRECTION ENERGY": 0.000564442101, # dfocc, tight "OMP2.5 CORRELATION ENERGY": -0.066788204166, # dfocc, tight "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002049209044, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.010034895199, + 0.0, + 0.0, + -0.009737937774, + 0.0, + 0.011801086788, + -0.000148478713, + 0.0, + -0.011801086788, + -0.000148478713, + ] + ).reshape((-1, 3)), "OMP3 REFERENCE CORRECTION ENERGY": 0.000780607023, # dfocc, tight "OMP3 CORRELATION ENERGY": -0.074661038269, # dfocc, tight "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002276029266, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.00821954564, + 0.0, + 0.0, + -0.008038362344, + 0.0, + 0.013062527819, + -0.000090591648, + 0.0, + -0.013062527819, + -0.000090591648, + ] + ).reshape((-1, 3)), "OREMP2 REFERENCE CORRECTION ENERGY": 0.001065407270, # dfocc, tight "OREMP2 CORRELATION ENERGY": -0.078143718483, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.005658577881, + 0.0, + 0.0, + -0.005534792789, + 0.0, + 0.014360022699, + -0.000061892546, + 0.0, + -0.014360022699, + -0.000061892546, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": 0.001492355224, # dfocc, tight "OLCCD CORRELATION ENERGY": -0.083912298766, # dfocc, tight "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002307760137, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.002702310243, + 0.0, + 0.0, + -0.002672567295, + 0.0, + 0.015718809974, + -0.000014871474, + 0.0, + -0.015718809974, + -0.000014871474, + ] + ).reshape((-1, 3)), "OCCD REFERENCE CORRECTION ENERGY": 0.001173585912, # dfocc, tight "OCCD CORRELATION ENERGY": -0.081366382141, # dfocc, tight "O(T) CORRECTION ENERGY": -0.000608522852, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.000586642668, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_cd_uhf, # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -9960,6 +11816,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_cd_uhf, @@ -9987,8 +11844,10 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.033852995535, # dfocc, tight "LCCD CORRELATION ENERGY": -0.17475747, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0334416820, # dfocc + "CCD CORRELATION ENERGY": -0.17052456, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.17165311633501, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00381139581323, # dfocc, tight @@ -10011,6 +11870,7 @@ "OCCD CORRELATION ENERGY": -0.171635485628, # dfocc, tight "O(T) CORRECTION ENERGY": -0.003954325581, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.003854709089, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_cd_uhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10023,6 +11883,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_uhf, @@ -10050,8 +11911,10 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.037236809266, # dfocc, tight "LCCD CORRELATION ENERGY": -0.19170174, # dfocc - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.03676422, # dfocc + "CCD CORRELATION ENERGY": -0.18708450, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.18831657592466, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00498288386522, # dfocc, tight @@ -10074,6 +11937,7 @@ "OCCD CORRELATION ENERGY": -0.188236874643, # dfocc, tight "O(T) CORRECTION ENERGY": -0.005146215122, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.005026054902, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_cd_uhf, # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10086,10 +11950,12 @@ "reference": "rohf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_cd_rohf, "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_rohf, + # "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_cd_rohf, "MP2 CORRELATION ENERGY": -0.05939419492939635, "MP2 SINGLES ENERGY": -0.0006881934, "MP2 SAME-SPIN CORRELATION ENERGY": -0.0018520881544, @@ -10113,17 +11979,97 @@ "OMP2 REFERENCE CORRECTION ENERGY": -0.001130393431, # dfocc, tight "OMP2 CORRELATION ENERGY": -0.060478725483, # dfocc, tight "OMP2 SAME-SPIN CORRELATION ENERGY": -0.001822163952, # dfocc, tight + "OMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.011799994879, + 0.0, + 0.0, + -0.011387520433, + 0.0, + 0.01055031524, + -0.000206237223, + 0.0, + -0.01055031524, + -0.000206237223, + ] + ).reshape((-1, 3)), "OMP2.5 REFERENCE CORRECTION ENERGY": -0.000959218077, # dfocc, tight "OMP2.5 CORRELATION ENERGY": -0.068311867609, # dfocc, tight "OMP2.5 SAME-SPIN CORRELATION ENERGY": -0.002049209005, # dfocc, tight + "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight, sc + [ + 0.0, + 0.0, + 0.010034895198, + 0.0, + 0.0, + -0.009737937769, + 0.0, + 0.011801086785, + -0.000148478714, + 0.0, + -0.011801086785, + -0.000148478714, + ] + ).reshape((-1, 3)), "OMP3 REFERENCE CORRECTION ENERGY": -0.000743052999, # dfocc, tight "OMP3 CORRELATION ENERGY": -0.076184701712, # dfocc, tight "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002276029277, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.008219545639, + 0.0, + 0.0, + -0.008038362341, + 0.0, + 0.013062527816, + -0.000090591649, + 0.0, + -0.013062527816, + -0.000090591649, + ] + ).reshape((-1, 3)), "OREMP2 REFERENCE CORRECTION ENERGY": -0.000458253707, # dfocc, tight "OREMP2 CORRELATION ENERGY": -0.079667381927, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.005658577879, + 0.0, + 0.0, + -0.005534792785, + 0.0, + 0.014360022698, + -0.000061892547, + 0.0, + -0.014360022698, + -0.000061892547, + ] + ).reshape((-1, 3)), "OLCCD REFERENCE CORRECTION ENERGY": -0.000031311396, # dfocc, tight "OLCCD CORRELATION ENERGY": -0.085435962210, # dfocc, tight "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002307761175, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, findif-5, tight + [ + 0.0, + 0.0, + 0.002702310244, + 0.0, + 0.0, + -0.002672567292, + 0.0, + 0.015718809973, + -0.000014871476, + 0.0, + -0.015718809973, + -0.000014871476, + ] + ).reshape((-1, 3)), "OCCD REFERENCE CORRECTION ENERGY": -0.000350077551, # dfocc, tight "OCCD CORRELATION ENERGY": -0.082890045477, # dfocc, tight "O(T) CORRECTION ENERGY": -0.000608522844, # dfocc, tight @@ -10140,6 +12086,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_cd_rohf, @@ -10190,6 +12137,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "cd", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_rohf, @@ -10241,10 +12189,12 @@ "reference": "rhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, + # "HF TOTAL HESSIAN": _hess_scf_hf_dz_cd_rhf, "MP2 CORRELATION ENERGY": -0.2037748110768, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.054311870576, @@ -10256,13 +12206,15 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000934631868, 0.0, 0.0, 0.000934631868]).reshape((-1, 3)), "LCCD CORRELATION ENERGY": -0.2100441271, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.00218256974, 0.0, 0.0, -0.00218256974]).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.20887887, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04845784, "(T) CORRECTION ENERGY": -0.00193844, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00196317, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_cd_rhf, + "B2PLYP TOTAL ENERGY": -100.3646277114083887, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -10275,6 +12227,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_cd_rhf, @@ -10285,12 +12238,14 @@ "MP3 CORRELATION ENERGY": -0.22652912, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2320256729, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.22954292, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05010092, "(T) CORRECTION ENERGY": -0.00524386, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00524138, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_cd_rhf, + "B2PLYP TOTAL ENERGY": -76.3803817300909031, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10303,6 +12258,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_cd_rhf, @@ -10313,12 +12269,14 @@ "MP3 CORRELATION ENERGY": -0.27294050, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2786865554, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.27570087, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05800702, "(T) CORRECTION ENERGY": -0.00726367, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00718150, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_cd_rhf, + "B2PLYP TOTAL ENERGY": -76.4168421953897052, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10331,10 +12289,12 @@ "reference": "uhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_cd_uhf, "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_uhf, + # "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_cd_uhf, "MP2 CORRELATION ENERGY": -0.059456828193, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.00192025457659, @@ -10342,12 +12302,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.00235846, # dfocc "LCCD CORRELATION ENERGY": -0.0835057932, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024017496, # dfocc "CCSD CORRELATION ENERGY": -0.08224146, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00062667, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00060983, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_cd_uhf, + "B2PLYP TOTAL ENERGY": -26.0729387146540788, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -10360,6 +12322,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_cd_uhf, @@ -10371,12 +12334,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.03530448, # dfocc "LCCD CORRELATION ENERGY": -0.1771099018, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0340807883, # dfocc "CCSD CORRELATION ENERGY": -0.17396776, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00384848, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00376848, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_cd_uhf, + "B2PLYP TOTAL ENERGY": -55.8336002883394400, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10389,6 +12354,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_uhf, @@ -10400,12 +12366,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130347, # dfocc "LCCD CORRELATION ENERGY": -0.2167832515, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401303480, # dfocc "CCSD CORRELATION ENERGY": -0.21329358, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00516657, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00506430, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_cd_uhf, + "B2PLYP TOTAL ENERGY": -55.8610829799526698, # psi 55,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10418,10 +12386,12 @@ "reference": "rohf", "fcae": "ae", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_cd_rohf, "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_rohf, + # "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_cd_rohf, "MP2 CORRELATION ENERGY": -0.06044431529, "MP2 SINGLES ENERGY": -0.00069387098844, "MP2 SAME-SPIN CORRELATION ENERGY": -0.0020066063, @@ -10438,6 +12408,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_cd_rohf, @@ -10458,6 +12429,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_rohf, @@ -10479,10 +12451,12 @@ "reference": "rhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, + # "HF TOTAL HESSIAN": _hess_scf_hf_dz_cd_rhf, "MP2 CORRELATION ENERGY": -0.2016205147678, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.0535243575, @@ -10493,12 +12467,14 @@ "MP3 CORRELATION ENERGY": -0.20462784, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2080964757, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.20695035, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04775464, "(T) CORRECTION ENERGY": -0.00192252, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00194627, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_cd_rhf, + "B2PLYP TOTAL ENERGY": -100.3640101961093478, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -10511,6 +12487,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_cd_rhf, @@ -10521,12 +12498,14 @@ "MP3 CORRELATION ENERGY": -0.22425360, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2297520405, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.22730551, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04932106, "(T) CORRECTION ENERGY": -0.00521762, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00521484, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_cd_rhf, + "B2PLYP TOTAL ENERGY": -76.3796628907550996, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10539,6 +12518,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_cd_rhf, @@ -10549,12 +12529,14 @@ "MP3 CORRELATION ENERGY": -0.24747659, # dfocc "MP3 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2531926943, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "CCSD CORRELATION ENERGY": -0.25032917, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05405189, "(T) CORRECTION ENERGY": -0.00709658, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00701799, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_cd_rhf, + "B2PLYP TOTAL ENERGY": -76.4097380606132361, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10567,10 +12549,12 @@ "reference": "uhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_cd_uhf, "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_uhf, + # "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_cd_uhf, "MP2 CORRELATION ENERGY": -0.05839103061, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.00176895897, @@ -10578,12 +12562,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.00220541, # dfocc "LCCD CORRELATION ENERGY": -0.0825023638, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022546311, # dfocc "CCSD CORRELATION ENERGY": -0.08123956, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00060452, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00058836, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_cd_uhf, + "B2PLYP TOTAL ENERGY": -26.0726100467676396, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -10596,6 +12582,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_cd_uhf, @@ -10607,12 +12594,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.03460714, # dfocc "LCCD CORRELATION ENERGY": -0.1748548876, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333916888, # dfocc "CCSD CORRELATION ENERGY": -0.17174515, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00381581, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00373640, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_cd_uhf, + "B2PLYP TOTAL ENERGY": -55.8328884911895713, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10625,6 +12614,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_uhf, @@ -10636,12 +12626,14 @@ "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.03792228, # dfocc "LCCD CORRELATION ENERGY": -0.1917007514, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367593319, # dfocc "CCSD CORRELATION ENERGY": -0.18831566, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "(T) CORRECTION ENERGY": -0.00498264, # dfocc, tight "A-(T) CORRECTION ENERGY": -0.00488241, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_cd_uhf, + "B2PLYP TOTAL ENERGY": -55.8541241661683614, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10654,10 +12646,12 @@ "reference": "rohf", "fcae": "fc", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_cd_rohf, "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_rohf, + # "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_cd_rohf, "MP2 CORRELATION ENERGY": -0.05937342969795, "MP2 SINGLES ENERGY": -0.0006881934, "MP2 SAME-SPIN CORRELATION ENERGY": -0.001853561678, @@ -10674,6 +12668,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_cd_rohf, @@ -10694,6 +12689,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_rohf, @@ -10715,6 +12711,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, @@ -10741,6 +12738,11 @@ "LCCD CORRELATION ENERGY": -0.2100337333, # p4n "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002183232102, 0.0, 0.0, -0.002183232102]).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.2082764592, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, 0.000818124849, -0.0, -0.0, -0.000818124849] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.20886881949604, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04845491, @@ -10791,6 +12793,64 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.002064008068, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.002043954736, # dfocc, tight + "SVWN TOTAL ENERGY": -99.97968868729104, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, -0.0, 0.019359029672, 0.0, 0.0, -0.019358980719] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + [ + -0.011168131792, + -0.0, + 0.0, + 0.011172130726, + 0.0, + -0.0, + -0.0, + -0.011168131791, + -0.0, + -0.0, + 0.011172130726, + 0.0, + 0.0, + -0.0, + 0.642302311047, + -0.0, + 0.0, + -0.642288537528, + 0.011172130726, + -0.0, + -0.0, + -0.011163568945, + 0.0, + -0.0, + 0.0, + 0.011172130726, + 0.0, + 0.0, + -0.011163568946, + -0.0, + -0.0, + 0.0, + -0.642288537528, + -0.0, + -0.0, + 0.6422854146, + ] + ).reshape((6, 6)), + "PBE TOTAL ENERGY": -100.33521027, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.020130499789, 0.0, -0.0, -0.020130524567] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -100.43547355, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, -0.0, 0.011392119703, 0.0, -0.0, -0.011392010986] + ).reshape((-1, 3)), + "WB97X TOTAL ENERGY": -100.41421085713486, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [0.0, -0.0, 0.006648755885, 0.0, -0.0, -0.006648573196] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_df_rhf, + "B2PLYP TOTAL ENERGY": -100.3646058112210824, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -10803,6 +12863,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_df_rhf, @@ -10832,10 +12893,15 @@ "REMP2 CORRELATION ENERGY": -0.22954466014956, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2320149229, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.008561006838, 0.0, 0.005236802973, -0.004280503419, 0.0, -0.005236802973, -0.004280503419] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.2281433856, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, -0.0, 0.006179417919, -0.0, 0.00392052373, -0.00308970896, 0.0, -0.003920523729, -0.003089708959] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.22953288030956, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05009877, @@ -10949,6 +13015,109 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.005578769043, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.005480838164, # dfocc, tight + "SVWN TOTAL ENERGY": -76.07574048609808, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.017021972532, -0.0, 0.012817893242, -0.008511166112, 0.0, -0.012817893242, -0.008511166112] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + [ + -0.015299334632, + -0.0, + -0.000000000002, + 0.007678980381, + -0.0, + 0.0, + 0.007678980385, + 0.0, + 0.0, + -0.0, + 0.714101517289, + -0.000000000032, + -0.0, + -0.357059324641, + 0.282410047669, + 0.0, + -0.357059324634, + -0.282410047587, + -0.000000000002, + -0.000000000032, + 0.456490029157, + 0.0, + 0.22319113684, + -0.228247587643, + 0.0, + -0.223191136802, + -0.228247587644, + 0.007678980381, + -0.0, + 0.0, + -0.008315956845, + 0.0, + 0.0, + 0.00063803809, + -0.0, + -0.0, + -0.0, + -0.357059324641, + 0.22319113684, + 0.0, + 0.385931772222, + -0.252801553596, + 0.0, + -0.0288700995, + 0.029609316084, + 0.0, + 0.282410047669, + -0.228247587643, + 0.0, + -0.252801553596, + 0.218980782707, + -0.0, + -0.029609316078, + 0.009268752866, + 0.007678980385, + 0.0, + 0.0, + 0.00063803809, + 0.0, + -0.0, + -0.008315956847, + -0.0, + -0.0, + 0.0, + -0.357059324634, + -0.223191136802, + -0.0, + -0.0288700995, + -0.029609316078, + -0.0, + 0.385931772317, + 0.252801553661, + 0.0, + -0.282410047587, + -0.228247587644, + -0.0, + 0.029609316084, + 0.009268752866, + -0.0, + 0.252801553661, + 0.218980782752, + ] + ).reshape((9, 9)), + "PBE TOTAL ENERGY": -76.35898912990783, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.018097092596, -0.0, 0.011586123511, -0.009048894034, 0.0, -0.011586123511, -0.009048894034] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -76.44456455, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.007475949858, -0.0, 0.00613847913, -0.003738203973, 0.0, -0.00613847913, -0.003738203973] + ).reshape((-1, 3)), + "WB97X TOTAL ENERGY": -76.42164084415194, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [0.0, 0.0, 0.00284541, -0.0, 0.00296728, -0.00142221, 0.0, -0.00296728, -0.00142221] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_df_rhf, + "B2PLYP TOTAL ENERGY": -76.3804028015970857, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -10961,6 +13130,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_df_rhf, @@ -10990,10 +13160,25 @@ "REMP2 CORRELATION ENERGY": -0.276419945808, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2786671617, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, -0.002344345036, 0.0, -0.001783728285, 0.001172172518, 0.0, 0.001783728285, 0.001172172518] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.2741489819, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.0, + -0.004790202029, + -0.0, + -0.003048964224, + 0.002395101014, + -0.0, + 0.003048964224, + 0.002395101014, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.27568224252782, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05800380, @@ -11097,6 +13282,109 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.007571167323, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.007455996809, # dfocc, tight + "SVWN TOTAL ENERGY": -76.10232964924052, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.011132147324, -0.0, 0.009489578319, -0.005566364846, 0.0, -0.009489578319, -0.005566364846] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590 + [ + -0.009982123608, + -0.000000000003, + 0.000000000001, + 0.005022694229, + -0.0, + -0.0, + 0.005022694229, + -0.0, + 0.0, + -0.000000000003, + 0.699083187256, + -0.000000000003, + -0.0, + -0.349553083271, + 0.274541978121, + 0.0, + -0.349553083268, + -0.274541978118, + 0.000000000001, + -0.000000000003, + 0.449571259443, + 0.0, + 0.216193555918, + -0.224787939359, + -0.0, + -0.216193555917, + -0.224787939349, + 0.005022694229, + -0.0, + 0.0, + -0.005825563758, + 0.0, + 0.0, + 0.000803395893, + 0.0, + 0.0, + -0.0, + -0.349553083271, + 0.216193555918, + 0.0, + 0.379628979061, + -0.245370803861, + -0.0, + -0.030071414048, + 0.029173919817, + -0.0, + 0.274541978121, + -0.224787939359, + 0.0, + -0.245370803861, + 0.21536910855, + 0.0, + -0.029173919811, + 0.009421830645, + 0.005022694229, + 0.0, + -0.0, + 0.000803395893, + -0.0, + 0.0, + -0.005825563757, + 0.0, + 0.0, + -0.0, + -0.349553083268, + -0.216193555917, + 0.0, + -0.030071414048, + -0.029173919811, + 0.0, + 0.379628979061, + 0.245370803855, + 0.0, + -0.274541978118, + -0.224787939349, + 0.0, + 0.029173919817, + 0.009421830645, + 0.0, + 0.245370803855, + 0.215369108539, + ] + ).reshape((9, 9)), + "PBE TOTAL ENERGY": -76.38213149, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.012739554295, -0.0, 0.008585626913, -0.006370169853, 0.0, -0.008585626913, -0.006370169853] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -76.46844827, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.001992158396, -0.0, 0.003027194556, -0.00099636428, 0.0, -0.003027194556, -0.00099636428] + ).reshape((-1, 3)), + "WB97X TOTAL ENERGY": -76.44427590906572, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [0.0, 0.0, -0.002582039801, 0.0, -0.000046718668, 0.001291589931, -0.0, 0.000046718668, 0.001291589931] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_df_rhf, + "B2PLYP TOTAL ENERGY": -76.4168144583403830, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -11109,6 +13397,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, @@ -11156,7 +13445,7 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.002340709678, # dfocc, tight "LCCD CORRELATION ENERGY": -0.0835030877, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024016379, # dfocc "LCCD TOTAL GRADIENT": np.array( [ @@ -11174,6 +13463,24 @@ -0.00004272599, ] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.08120235, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.0, + 0.006399006162, + -0.0, + -0.0, + -0.006206323117, + -0.0, + 0.014450800585, + -0.000096341522, + 0.0, + -0.014450800585, + -0.000096341522, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.08223900985527, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD TOTAL GRADIENT": np.array( # dfocc, tight @@ -11235,95 +13542,313 @@ "OMP2.5 TOTAL GRADIENT": np.array( # dfocc, tight [ 0.0, - 0.000000000000, - 0.010263706524, + 0.000000000000, + 0.010263706524, + 0.0, + -0.000000000000, + -0.009982176653, + 0.0, + 0.011813660618, + -0.000140764936, + 0.0, + -0.011813660618, + -0.000140764936, + ] + ).reshape((-1, 3)), + "OMP3 REFERENCE CORRECTION ENERGY": 0.000780187024, # dfocc, tight + "OMP3 CORRELATION ENERGY": -0.075581499723, # dfocc, tight + "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002427625806, # dfocc, tight + "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.008448066470, + 0.0, + -0.000000000000, + -0.008281866938, + 0.0, + 0.013097326629, + -0.000083099766, + 0.0, + -0.013097326629, + -0.000083099766, + ] + ).reshape((-1, 3)), + "OREMP2 REFERENCE CORRECTION ENERGY": 0.001063189693, # dfocc, tight + "OREMP2 CORRELATION ENERGY": -0.079048591655, # dfocc, tight + "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.000000000000, + 0.005890513253, + 0.0, + -0.000000000000, + -0.005780178036, + 0.0, + 0.014386023476, + -0.000055167609, + 0.0, + -0.014386023476, + -0.000055167609, + ] + ).reshape((-1, 3)), + "OLCCD REFERENCE CORRECTION ENERGY": 0.001486131044, # dfocc, tight + "OLCCD CORRELATION ENERGY": -0.084811453110, # dfocc, tight + "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002450103204, # dfocc, tight + "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.000000000000, + 0.000000000000, + 0.002942322545, + 0.000000000000, + -0.000000000000, + -0.002924986204, + -0.000000000000, + 0.015750409537, + -0.000008668171, + 0.000000000000, + -0.015750409537, + -0.000008668171, + ] + ).reshape((-1, 3)), + "OCCD REFERENCE CORRECTION ENERGY": 0.00116757931849, # dfocc, tight + "OCCD CORRELATION ENERGY": -0.08225497590846, # dfocc, tight + "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + 0.0, + 0.005192742269, + 0.0, + -0.0, + -0.005046526613, + -0.0, + 0.014877327584, + -0.000073107828, + 0.0, + -0.014877327584, + -0.000073107828, + ] + ).reshape((-1, 3)), + "O(T) CORRECTION ENERGY": -0.000628655467, # dfocc, tight + "A-O(T) CORRECTION ENERGY": -0.000606118093, # dfocc, tight + "SVWN TOTAL ENERGY": -25.88283110277485, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [ + -0.0, + 0.0, + -0.007528180742, + 0.0, + 0.0, + 0.002278298181, + -0.0, + 0.036125770495, + 0.002624938728, + 0.0, + -0.036125770495, + 0.002624938728, + ] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 + [ + -0.001868632523, + 0.0, + 0.0, + 0.002273478054, + 0.0, + 0.0, + -0.000202422765, + 0.0, + 0.0, + -0.000202422765, + 0.0, + 0.0, + 0.0, + -0.002099514447, + 0.0, + 0.0, + 0.002410237082, + 0.0, + 0.0, + -0.000155361318, + -0.000139354921, + 0.0, + -0.000155361318, + 0.000139354921, + 0.0, + 0.0, + 0.209841529106, + 0.0, + 0.0, + -0.211634651715, + 0.0, + 0.003613009863, + 0.000896561305, + 0.0, + -0.003613009863, + 0.000896561305, + 0.002273478054, + 0.0, + 0.0, + -0.001884996935, + 0.0, + 0.0, + -0.000194240559, + 0.0, + 0.0, + -0.000194240559, + 0.0, + 0.0, + 0.0, + 0.002410237082, + 0.0, + 0.0, + -0.001966220902, + 0.0, + 0.0, + -0.00022200809, + 0.000081337758, + 0.0, + -0.00022200809, + -0.000081337758, + 0.0, + 0.0, + -0.211634651715, + 0.0, + 0.0, + 0.211515553657, + 0.0, + 0.000035537687, + 0.000059549029, + 0.0, + -0.000035537687, + 0.000059549029, + -0.000202422765, + 0.0, + 0.0, + -0.000194240559, + 0.0, + 0.0, + -0.025531746834, + 0.0, + 0.0, + 0.025928410159, + 0.0, + 0.0, + 0.0, + -0.000155361318, + 0.003613009863, + 0.0, + -0.00022200809, + 0.000035537687, + 0.0, + 0.40846028102, + -0.001795265194, + 0.0, + -0.408082911612, + -0.001853282357, + 0.0, + -0.000139354921, + 0.000896561305, + 0.0, + 0.000081337758, + 0.000059549029, + 0.0, + -0.001795265194, + -0.026298945203, + 0.0, + 0.001853282357, + 0.025342834869, + -0.000202422765, + 0.0, + 0.0, + -0.000194240559, + 0.0, + 0.0, + 0.025928410159, + 0.0, + 0.0, + -0.025531746834, + 0.0, + 0.0, + 0.0, + -0.000155361318, + -0.003613009863, + 0.0, + -0.00022200809, + -0.000035537687, 0.0, - -0.000000000000, - -0.009982176653, + -0.408082911612, + 0.001853282357, 0.0, - 0.011813660618, - -0.000140764936, + 0.40846028102, + 0.001795265194, 0.0, - -0.011813660618, - -0.000140764936, + 0.000139354921, + 0.000896561305, + 0.0, + -0.000081337758, + 0.000059549029, + 0.0, + -0.001853282357, + 0.025342834869, + 0.0, + 0.001795265194, + -0.026298945203, ] - ).reshape((-1, 3)), - "OMP3 REFERENCE CORRECTION ENERGY": 0.000780187024, # dfocc, tight - "OMP3 CORRELATION ENERGY": -0.075581499723, # dfocc, tight - "OMP3 SAME-SPIN CORRELATION ENERGY": -0.002427625806, # dfocc, tight - "OMP3 TOTAL GRADIENT": np.array( # dfocc, tight + ).reshape((12, 12)), + "PBE TOTAL ENERGY": -26.04682962, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590 [ + -0.0, + -0.0, + -0.00292661285, 0.0, - 0.000000000000, - 0.008448066470, - 0.0, - -0.000000000000, - -0.008281866938, 0.0, - 0.013097326629, - -0.000083099766, + -0.000169218875, + -0.0, + 0.026134688736, + 0.001547921503, 0.0, - -0.013097326629, - -0.000083099766, + -0.026134688736, + 0.001547921503, ] ).reshape((-1, 3)), - "OREMP2 REFERENCE CORRECTION ENERGY": 0.001063189693, # dfocc, tight - "OREMP2 CORRELATION ENERGY": -0.079048591655, # dfocc, tight - "OREMP2 TOTAL GRADIENT": np.array( # dfocc, tight + "B3LYP TOTAL ENERGY": -26.11401525, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 [ 0.0, - 0.000000000000, - 0.005890513253, 0.0, - -0.000000000000, - -0.005780178036, + 0.003314065304, 0.0, - 0.014386023476, - -0.000055167609, 0.0, - -0.014386023476, - -0.000055167609, - ] - ).reshape((-1, 3)), - "OLCCD REFERENCE CORRECTION ENERGY": 0.001486131044, # dfocc, tight - "OLCCD CORRELATION ENERGY": -0.084811453110, # dfocc, tight - "OLCCD SAME-SPIN CORRELATION ENERGY": -0.002450103204, # dfocc, tight - "OLCCD TOTAL GRADIENT": np.array( # dfocc, tight - [ - -0.000000000000, - 0.000000000000, - 0.002942322545, - 0.000000000000, - -0.000000000000, - -0.002924986204, - -0.000000000000, - 0.015750409537, - -0.000008668171, - 0.000000000000, - -0.015750409537, - -0.000008668171, + -0.005823149531, + -0.0, + 0.019174183281, + 0.001254732996, + 0.0, + -0.019174183281, + 0.001254732996, ] ).reshape((-1, 3)), - "OCCD REFERENCE CORRECTION ENERGY": 0.00116757931849, # dfocc, tight - "OCCD CORRELATION ENERGY": -0.08225497590846, # dfocc, tight - "OCCD TOTAL GRADIENT": np.array( # dfocc, tight + "WB97X TOTAL ENERGY": -26.09949176460252, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202 findif-5 [ -0.0, 0.0, - 0.005192742269, - 0.0, + 0.003379717239, -0.0, - -0.005046526613, + 0.0, + -0.006574418407, -0.0, - 0.014877327584, - -0.000073107828, + 0.018193361281, + 0.001597213407, 0.0, - -0.014877327584, - -0.000073107828, + -0.018193361281, + 0.001597213407, ] ).reshape((-1, 3)), - "O(T) CORRECTION ENERGY": -0.000628655467, # dfocc, tight - "A-O(T) CORRECTION ENERGY": -0.000606118093, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_df_uhf, + "B2PLYP TOTAL ENERGY": -26.0729396999567840, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -11336,6 +13861,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_df_uhf, @@ -11367,11 +13893,16 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.03451443433327, # dfocc, tight "LCCD CORRELATION ENERGY": -0.1770997033, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0340788149, # dfocc "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.030686886723, 0.0, 0.016619966665, -0.015343443362, 0.0, -0.016619966665, -0.015343443362] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.17282784, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [-0.0, -0.0, 0.028141518582, 0.0, 0.01520232422, -0.014070759291, 0.0, -0.01520232422, -0.014070759291] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.17395818499234, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD TOTAL GRADIENT": np.array( # dfocc, tight @@ -11488,6 +14019,109 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.003993549226, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.003893263740, # dfocc, tight + "SVWN TOTAL ENERGY": -55.57344983107319, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [-0.0, 0.0, 0.035469475022, -0.0, 0.020928806811, -0.01773474765, 0.0, -0.020928806811, -0.01773474765] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 + [ + -0.030587815367, + 0.0, + 0.0, + 0.015293907684, + 0.0, + 0.0, + 0.015293907684, + 0.0, + 0.0, + 0.0, + 0.613620758584, + 0.0, + 0.0, + -0.306810379292, + 0.247159475157, + 0.0, + -0.306810379292, + -0.247159475157, + 0.0, + 0.0, + 0.378480199957, + 0.0, + 0.193966522798, + -0.189240099979, + 0.0, + -0.193966522798, + -0.189240099979, + 0.015293907684, + 0.0, + 0.0, + -0.014571453885, + 0.0, + 0.0, + -0.000722453798, + 0.0, + 0.0, + 0.0, + -0.306810379292, + 0.193966522798, + 0.0, + 0.332432750472, + -0.220562998977, + 0.0, + -0.02562237118, + 0.02659647618, + 0.0, + 0.247159475157, + -0.189240099979, + 0.0, + -0.220562998977, + 0.182521675397, + 0.0, + -0.02659647618, + 0.006718424581, + 0.015293907684, + 0.0, + 0.0, + -0.000722453798, + 0.0, + 0.0, + -0.014571453885, + 0.0, + 0.0, + 0.0, + -0.306810379292, + -0.193966522798, + 0.0, + -0.02562237118, + -0.02659647618, + 0.0, + 0.332432750472, + 0.220562998977, + 0.0, + -0.247159475157, + -0.189240099979, + 0.0, + 0.02659647618, + 0.006718424581, + 0.0, + 0.220562998977, + 0.182521675397, + ] + ).reshape((9, 9)), + "PBE TOTAL ENERGY": -55.81475290212862, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590 + [-0.0, 0.0, 0.035840402792, -0.0, 0.01975585323, -0.017920287524, 0.0, -0.01975585323, -0.017920287524] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -55.89010330, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 + [0.0, 0.0, 0.026815461209, -0.0, 0.014944070844, -0.013407746678, 0.0, -0.014944070844, -0.013407746678] + ).reshape((-1, 3)), + "WB97X TOTAL ENERGY": -55.86922972100922, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202 findif-5 + [0.0, 0.0, 0.02448296743, -0.0, 0.013468925278, -0.012241027965, 0.0, -0.013468925278, -0.012241027965] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_df_uhf, + "B2PLYP TOTAL ENERGY": -55.8336273896870736, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -11500,6 +14134,7 @@ "reference": "uhf", "fcae": "ae", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_df_uhf, @@ -11531,11 +14166,16 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.040606132872, # dfocc, tight "LCCD CORRELATION ENERGY": -0.2167706529, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401283617, # dfocc "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.018122428755, 0.0, 0.007810952273, -0.009061214377, 0.0, -0.007810952273, -0.009061214377] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.21198023, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [-0.0, -0.0, 0.015551859519, -0.0, 0.006470515012, -0.00777592976, 0.0, -0.006470515012, -0.00777592976] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.21328159274710, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD TOTAL GRADIENT": np.array( # dfocc, tight @@ -11642,6 +14282,119 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.005337854371, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.005214252989, # dfocc, tight + "SVWN TOTAL ENERGY": -55.59261213872637, # psi 99,590 + "SVWN TOTAL GRADIENT": np.array( # psi 99,590 + [ + -0.0, + 0.0, + 0.028854540696, + -0.0, + 0.016550659197, + -0.014427331687, + 0.0, + -0.016550659197, + -0.014427331687, + ] + ).reshape((-1, 3)), + "SVWN TOTAL HESSIAN": np.array( # psi 99,590, findif-5 + [ + -0.024883374093, + 0.0, + 0.0, + 0.012441687046, + 0.0, + 0.0, + 0.012441687046, + 0.0, + 0.0, + 0.0, + 0.593390763591, + 0.0, + 0.0, + -0.296695381795, + 0.237209665984, + 0.0, + -0.296695381795, + -0.237209665984, + 0.0, + 0.0, + 0.370911215894, + 0.0, + 0.184982972616, + -0.185455607947, + 0.0, + -0.184982972616, + -0.185455607947, + 0.012441687046, + 0.0, + 0.0, + -0.011696790889, + 0.0, + 0.0, + -0.000744896157, + 0.0, + 0.0, + 0.0, + -0.296695381795, + 0.184982972616, + 0.0, + 0.322707377502, + -0.2110963193, + 0.0, + -0.026011995706, + 0.026113346684, + 0.0, + 0.237209665984, + -0.185455607947, + 0.0, + -0.2110963193, + 0.178260718446, + 0.0, + -0.026113346684, + 0.007194889501, + 0.012441687046, + 0.0, + 0.0, + -0.000744896157, + 0.0, + 0.0, + -0.011696790889, + 0.0, + 0.0, + 0.0, + -0.296695381795, + -0.184982972616, + 0.0, + -0.026011995706, + -0.026113346684, + 0.0, + 0.322707377502, + 0.2110963193, + 0.0, + -0.237209665984, + -0.185455607947, + 0.0, + 0.026113346684, + 0.007194889501, + 0.0, + 0.2110963193, + 0.178260718446, + ] + ).reshape((9, 9)), + "PBE TOTAL ENERGY": -55.83100498, # psi 99,590 + "PBE TOTAL GRADIENT": np.array( # psi 99,590 + [-0.0, 0.0, 0.029591151947, -0.0, 0.015623483695, -0.01479570471, 0.0, -0.015623483695, -0.01479570471] + ).reshape((-1, 3)), + "B3LYP TOTAL ENERGY": -55.90728149, # psi 99,590 + "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 + [-0.0, 0.0, 0.01997080535, -0.0, 0.010412948823, -0.009985460257, 0.0, -0.010412948823, -0.009985460257] + ).reshape((-1, 3)), + "WB97X TOTAL ENERGY": -55.88530822384336, # psi 500,1202 + "WB97X TOTAL GRADIENT": np.array( # psi 500,1202, findif-5 + [-0.0, 0.0, 0.01726863113, -0.0, 0.008837123397, -0.008633551557, 0.0, -0.008837123397, -0.008633551557] + ).reshape((-1, 3)), + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_df_uhf, + "B2PLYP TOTAL ENERGY": -55.8610813741572159, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -11654,6 +14407,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, @@ -11806,6 +14560,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_df_rohf, @@ -11936,6 +14691,7 @@ "reference": "rohf", "fcae": "ae", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_df_rohf, @@ -12067,6 +14823,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, @@ -12091,8 +14848,13 @@ "REMP2 CORRELATION ENERGY": -0.206525739571, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2080860831, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002514968877, 0.0, 0.0, -0.002514968877]).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.2063501312, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [0.0, 0.0, 0.001158833226, -0.0, -0.0, -0.001158833226] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.20694030442285, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04775171, @@ -12143,6 +14905,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.002045023614, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.002024842553, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_df_rhf, + "B2PLYP TOTAL ENERGY": -100.3639883016977876, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -12155,6 +14919,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_adz_df_rhf, @@ -12184,10 +14949,25 @@ "REMP2 CORRELATION ENERGY": -0.22723769214209, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2297412879, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.009150916979, 0.0, 0.005603501036, -0.00457545849, 0.0, -0.005603501036, -0.00457545849] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.2259041334, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.0, + 0.006780363587, + -0.0, + 0.004293361962, + -0.003390181794, + 0.0, + -0.004293361962, + -0.003390181793, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.22729553766998, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04931891, @@ -12311,6 +15091,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.005548457534, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.005450541943, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_adz_df_rhf, + "B2PLYP TOTAL ENERGY": -76.3796839677439721, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -12323,6 +15105,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_h2o_qz2p_df_rhf, @@ -12352,10 +15135,25 @@ "REMP2 CORRELATION ENERGY": -0.251000783874, # dfocc, tight "REMP2 SINGLES ENERGY": 0.0, "LCCD CORRELATION ENERGY": -0.2531777549, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, -0.001506644114, 0.0, -0.001400658245, 0.000753322057, 0.0, 0.001400658245, 0.000753322057] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.2488353928, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + -0.0, + -0.003903171069, + -0.0, + -0.002634101054, + 0.001951585534, + -0.0, + 0.002634101055, + 0.001951585534, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.25031496729288, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.05404876, @@ -12469,6 +15267,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.007400543965, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.007287376322, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_h2o_qz2p_df_rhf, + "B2PLYP TOTAL ENERGY": -76.4097108446835733, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -12481,6 +15281,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, @@ -12528,7 +15329,7 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.002191757201, # dfocc, tight "LCCD CORRELATION ENERGY": -0.0824996438, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022545103, # dfocc "LCCD TOTAL GRADIENT": np.array( [ @@ -12546,6 +15347,24 @@ -0.000048563431, ] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.08021106, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + 0.0, + 0.0, + 0.006152061332, + -0.0, + -0.0, + -0.005948040465, + -0.0, + 0.014448001505, + -0.000102010434, + 0.0, + -0.014448001505, + -0.000102010434, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.08123709133288, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD TOTAL GRADIENT": np.array( # dfocc, tight @@ -12696,6 +15515,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.000609013952, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.000587107823, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_bh3p_dz_df_uhf, + "B2PLYP TOTAL ENERGY": -26.0726110365712387, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), }, @@ -12708,6 +15529,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_df_uhf, @@ -12739,11 +15561,26 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.03381515362353, # dfocc, tight "LCCD CORRELATION ENERGY": -0.1748446809, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333897039, # dfocc "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.031455324295, 0.0, 0.017108389967, -0.015727662148, 0.0, -0.017108389967, -0.015727662148] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.17060710, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + -0.0, + 0.028917529759, + 0.0, + 0.015695181131, + -0.014458764879, + 0.0, + -0.015695181131, + -0.014458764879, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.17173557387375, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD TOTAL GRADIENT": np.array( # dfocc, tight @@ -12870,6 +15707,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.003958389693, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.003858590576, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_adz_df_uhf, + "B2PLYP TOTAL ENERGY": -55.8329155987089578, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -12882,6 +15721,7 @@ "reference": "uhf", "fcae": "fc", "corl_type": "df", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_df_uhf, @@ -12913,11 +15753,26 @@ "REMP2 SINGLES ENERGY": 0.0, "REMP2 SAME-SPIN CORRELATION ENERGY": -0.037230047131, # dfocc, tight "LCCD CORRELATION ENERGY": -0.1916908596, # p4n - "LCCD SINGLES ENERGY": 0.0000000000, + "LCCD SINGLES ENERGY": 0.0, "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367574293, "LCCD TOTAL GRADIENT": np.array( [0.0, 0.0, 0.019127907852, 0.0, 0.00829827557, -0.009563953926, 0.0, -0.00829827557, -0.009563953926] ).reshape((-1, 3)), + "CCD CORRELATION ENERGY": -0.18707439, # dfocc, tight + "CCD SINGLES ENERGY": 0.0, + "CCD TOTAL GRADIENT": np.array( # dfocc, tight + [ + -0.0, + -0.0, + 0.016599541828, + -0.0, + 0.006987201946, + -0.008299770914, + 0.0, + -0.006987201946, + -0.008299770914, + ] + ).reshape((-1, 3)), "CCSD CORRELATION ENERGY": -0.18830636267506, # dfocc, tight "CCSD SINGLES ENERGY": 0.0, "CCSD TOTAL GRADIENT": np.array( # dfocc, tight @@ -13044,6 +15899,8 @@ ).reshape((-1, 3)), "O(T) CORRECTION ENERGY": -0.005145029771, # dfocc, tight "A-O(T) CORRECTION ENERGY": -0.005024912480, # dfocc, tight + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_nh2_qz2p_df_uhf, + "B2PLYP TOTAL ENERGY": -55.8541228738473166, # psi 99,590 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), }, @@ -13056,6 +15913,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, @@ -13207,6 +16065,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_adz_df_rohf, @@ -13337,6 +16196,7 @@ "reference": "rohf", "fcae": "fc", "corl_type": "df", + "sdsc": "sc", }, "data": { "HF TOTAL ENERGY": _scf_nh2_qz2p_df_rohf, @@ -13469,6 +16329,7 @@ "reference": "rhf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, @@ -13483,6 +16344,7 @@ "MP3 CORRELATION ENERGY": -0.20452073, "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.04918306, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_df_rhf, # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -13496,10 +16358,12 @@ "reference": "rhf", "fcae": "fc", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, + # "HF TOTAL HESSIAN": _hess_scf_hf_dz_cd_rhf, "MP2 CORRELATION ENERGY": -0.20162236483, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.053488165399, @@ -13509,6 +16373,7 @@ "MP3 CORRELATION ENERGY": -0.20453091, "MP3 SINGLES ENERGY": 0.0, "MP3 SAME-SPIN CORRELATION ENERGY": -0.04918609, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_cd_rhf, # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -13521,6 +16386,7 @@ # "reference": "rhf", # "fcae": "fc", # "corl_type": "cd", + # "sdsc": "sd", # }, # "data": { # "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, @@ -13538,6 +16404,7 @@ # "reference": "uhf", # "fcae": "fc", # "corl_type": "conv", + # "sdsc": "sd", # }, # "data": { # "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, @@ -13555,6 +16422,7 @@ # "reference": "uhf", # "fcae": "fc", # "corl_type": "cd", + # "sdsc": "sd", # }, # "data": { # "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, @@ -13572,6 +16440,7 @@ # "reference": "rohf", # "fcae": "fc", # "corl_type": "conv", + # "sdsc": "sc", # }, # "data": { # "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, @@ -13589,6 +16458,7 @@ # "reference": "rohf", # "fcae": "fc", # "corl_type": "cd", + # "sdsc": "sc", # }, # "data": { # "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, @@ -13607,6 +16477,7 @@ "reference": "rhf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, @@ -13632,6 +16503,7 @@ "CCSD CORRELATION ENERGY": -0.20872812, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04857038, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_df_rhf, # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -13645,10 +16517,12 @@ "reference": "rhf", "fcae": "ae", "corl_type": "conv", + "sdsc": "sd", }, "data": { "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, + # "HF TOTAL HESSIAN": _hess_scf_hf_dz_cd_rhf, "MP2 CORRELATION ENERGY": -0.2037767503537, "MP2 SINGLES ENERGY": 0.0, "MP2 SAME-SPIN CORRELATION ENERGY": -0.05427563053, @@ -13669,6 +16543,7 @@ "CCSD CORRELATION ENERGY": -0.20873814, "CCSD SINGLES ENERGY": 0.0, "CCSD SAME-SPIN CORRELATION ENERGY": -0.04857333, + "B2PLYP FUNCTIONAL TOTAL ENERGY": _b2plyp_hf_dz_cd_rhf, # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), }, @@ -13681,6 +16556,7 @@ # "reference": "rhf", # "fcae": "ae", # "corl_type": "cd", + # "sdsc": "sd", # }, # "data": { # "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, @@ -13697,6 +16573,7 @@ # "reference": "uhf", # "fcae": "ae", # "corl_type": "conv", + # "sdsc": "sd", # }, # "data": { # "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, @@ -13713,6 +16590,7 @@ # "reference": "uhf", # "fcae": "ae", # "corl_type": "cd", + # "sdsc": "sd", # }, # "data": { # "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, @@ -13729,6 +16607,7 @@ # "reference": "rohf", # "fcae": "ae", # "corl_type": "conv", + # "sdsc": "sc", # }, # "data": { # "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, @@ -13745,6 +16624,7 @@ # "reference": "rohf", # "fcae": "ae", # "corl_type": "cd", + # "sdsc": "sc", # }, # "data": { # "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, @@ -13847,6 +16727,11 @@ def compute_derived_qcvars(std_suite_list): calc["data"]["MP4 CORRELATION ENERGY"] - calc["data"]["MP3 CORRELATION ENERGY"] ) + if "ZAPT2 CORRELATION ENERGY" in calc["data"]: + calc["data"]["ZAPT2 TOTAL ENERGY"] = ( + calc["data"]["ZAPT2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "CISD CORRELATION ENERGY" in calc["data"]: calc["data"]["CISD TOTAL ENERGY"] = ( calc["data"]["CISD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] @@ -13914,6 +16799,66 @@ def compute_derived_qcvars(std_suite_list): - calc["data"]["LCCSD SINGLES ENERGY"] ) + if "CEPA(1) CORRELATION ENERGY" in calc["data"]: + calc["data"]["CEPA(1) TOTAL ENERGY"] = ( + calc["data"]["CEPA(1) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "CEPA(1) SINGLES ENERGY" in calc["data"]: + calc["data"]["CEPA(1) DOUBLES ENERGY"] = ( + calc["data"]["CEPA(1) CORRELATION ENERGY"] - calc["data"]["CEPA(1) SINGLES ENERGY"] + ) + if "CEPA(1) SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["CEPA(1) OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["CEPA(1) CORRELATION ENERGY"] + - calc["data"]["CEPA(1) SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["CEPA(1) SINGLES ENERGY"] + ) + + if "CEPA(3) CORRELATION ENERGY" in calc["data"]: + calc["data"]["CEPA(3) TOTAL ENERGY"] = ( + calc["data"]["CEPA(3) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "CEPA(3) SINGLES ENERGY" in calc["data"]: + calc["data"]["CEPA(3) DOUBLES ENERGY"] = ( + calc["data"]["CEPA(3) CORRELATION ENERGY"] - calc["data"]["CEPA(3) SINGLES ENERGY"] + ) + if "CEPA(3) SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["CEPA(3) OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["CEPA(3) CORRELATION ENERGY"] + - calc["data"]["CEPA(3) SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["CEPA(3) SINGLES ENERGY"] + ) + + if "ACPF CORRELATION ENERGY" in calc["data"]: + calc["data"]["ACPF TOTAL ENERGY"] = ( + calc["data"]["ACPF CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "ACPF SINGLES ENERGY" in calc["data"]: + calc["data"]["ACPF DOUBLES ENERGY"] = ( + calc["data"]["ACPF CORRELATION ENERGY"] - calc["data"]["ACPF SINGLES ENERGY"] + ) + if "ACPF SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["ACPF OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["ACPF CORRELATION ENERGY"] + - calc["data"]["ACPF SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["ACPF SINGLES ENERGY"] + ) + + if "AQCC CORRELATION ENERGY" in calc["data"]: + calc["data"]["AQCC TOTAL ENERGY"] = ( + calc["data"]["AQCC CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "AQCC SINGLES ENERGY" in calc["data"]: + calc["data"]["AQCC DOUBLES ENERGY"] = ( + calc["data"]["AQCC CORRELATION ENERGY"] - calc["data"]["AQCC SINGLES ENERGY"] + ) + if "AQCC SAME-SPIN CORRELATION ENERGY" in calc["data"]: + calc["data"]["AQCC OPPOSITE-SPIN CORRELATION ENERGY"] = ( + calc["data"]["AQCC CORRELATION ENERGY"] + - calc["data"]["AQCC SAME-SPIN CORRELATION ENERGY"] + - calc["data"]["AQCC SINGLES ENERGY"] + ) + if "CCD CORRELATION ENERGY" in calc["data"]: calc["data"]["CCD TOTAL ENERGY"] = ( calc["data"]["CCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] @@ -13929,6 +16874,16 @@ def compute_derived_qcvars(std_suite_list): - calc["data"]["CCD SINGLES ENERGY"] ) + if "BCCD CORRELATION ENERGY" in calc["data"]: + calc["data"]["BCCD TOTAL ENERGY"] = ( + calc["data"]["BCCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + + if "CC2 CORRELATION ENERGY" in calc["data"]: + calc["data"]["CC2 TOTAL ENERGY"] = ( + calc["data"]["CC2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "CCSD CORRELATION ENERGY" in calc["data"]: calc["data"]["CCSD TOTAL ENERGY"] = ( calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] @@ -13968,6 +16923,19 @@ def compute_derived_qcvars(std_suite_list): calc["data"]["A-CCSD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] ) + if "B(T) CORRECTION ENERGY" in calc["data"]: + calc["data"]["BCCD(T) CORRELATION ENERGY"] = ( + calc["data"]["BCCD CORRELATION ENERGY"] + calc["data"]["B(T) CORRECTION ENERGY"] + ) + calc["data"]["BCCD(T) TOTAL ENERGY"] = ( + calc["data"]["BCCD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + + if "CC3 CORRELATION ENERGY" in calc["data"]: + calc["data"]["CC3 TOTAL ENERGY"] = ( + calc["data"]["CC3 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] + ) + if "CCSDT-1A CORRELATION ENERGY" in calc["data"]: calc["data"]["CCSDT-1A TOTAL ENERGY"] = ( calc["data"]["CCSDT-1A CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] @@ -14137,8 +17105,9 @@ def answer_hash(**kwargs): reference = kwargs.pop("reference") fcae = kwargs.pop("fcae") corl_type = kwargs.pop("corl_type") + sdsc = kwargs.pop("sdsc") - return "_".join([system, basis, scf_type, reference, fcae, corl_type]) + return "_".join([system, basis, scf_type, reference, fcae, corl_type, sdsc]) compute_derived_qcvars(_std_suite) diff --git a/qcengine/programs/tests/standard_suite_runner.py b/qcengine/programs/tests/standard_suite_runner.py index 711b33389..b49c56890 100644 --- a/qcengine/programs/tests/standard_suite_runner.py +++ b/qcengine/programs/tests/standard_suite_runner.py @@ -27,6 +27,7 @@ def runner_asserter(inp, ref_subject, method, basis, tnm, scramble, frame): driver = inp["driver"] reference = inp["reference"] fcae = inp["fcae"] + sdsc = inp.get("sdsc", "") or ("sc" if reference == "rohf" else "sd") if basis == "cfour-qz2p" and qcprog in ["gamess", "nwchem", "qchem"]: pytest.skip(f"basis {basis} not available in {qcprog} library") @@ -103,6 +104,7 @@ def runner_asserter(inp, ref_subject, method, basis, tnm, scramble, frame): scf_type=scf_type, reference=reference, corl_type=corl_type, + sdsc=sdsc, ) ref_block = std_suite[chash] @@ -116,6 +118,7 @@ def runner_asserter(inp, ref_subject, method, basis, tnm, scramble, frame): reference=reference, corl_type="conv", scf_type="pk", + sdsc=sdsc, ) ref_block_conv = std_suite[chash_conv] @@ -139,13 +142,13 @@ def runner_asserter(inp, ref_subject, method, basis, tnm, scramble, frame): if "error" in inp: errtype, errmatch, reason = inp["error"] with pytest.raises(errtype) as e: - qcng.compute(atin, qcprog, raise_error=True, return_dict=True, local_options=local_options) + qcng.compute(atin, qcprog, raise_error=True, return_dict=True, task_config=local_options) assert re.search(errmatch, str(e.value)), f"Not found: {errtype} '{errmatch}' in {e.value}" # _recorder(qcprog, qc_module_in, driver, method, reference, fcae, scf_type, corl_type, "error", "nyi: " + reason) return - wfn = qcng.compute(atin, qcprog, raise_error=True, local_options=local_options) + wfn = qcng.compute(atin, qcprog, raise_error=True, task_config=local_options) print("WFN") pp.pprint(wfn.dict()) @@ -212,6 +215,7 @@ def runner_asserter(inp, ref_subject, method, basis, tnm, scramble, frame): method, corl_type, fcae, + sdsc, ] asserter_args = [ [wfn.extras["qcvars"], wfn.properties], diff --git a/qcengine/programs/tests/test_programs.py b/qcengine/programs/tests/test_programs.py index b3c7b3e29..410fff2b0 100644 --- a/qcengine/programs/tests/test_programs.py +++ b/qcengine/programs/tests/test_programs.py @@ -220,12 +220,12 @@ def test_random_failure_no_retries(failure_engine): def test_random_failure_with_retries(failure_engine): failure_engine.iter_modes = ["random_error", "random_error", "random_error"] - ret = qcng.compute(failure_engine.get_job(), failure_engine.name, raise_error=False, local_options={"retries": 2}) + ret = qcng.compute(failure_engine.get_job(), failure_engine.name, raise_error=False, task_config={"retries": 2}) assert ret.input_data["provenance"]["retries"] == 2 assert ret.error.error_type == "random_error" failure_engine.iter_modes = ["random_error", "input_error"] - ret = qcng.compute(failure_engine.get_job(), failure_engine.name, raise_error=False, local_options={"retries": 4}) + ret = qcng.compute(failure_engine.get_job(), failure_engine.name, raise_error=False, task_config={"retries": 4}) assert ret.input_data["provenance"]["retries"] == 1 assert ret.error.error_type == "input_error" @@ -234,7 +234,7 @@ def test_random_failure_with_success(failure_engine): failure_engine.iter_modes = ["random_error", "pass"] failure_engine.ncalls = 0 - ret = qcng.compute(failure_engine.get_job(), failure_engine.name, raise_error=False, local_options={"retries": 1}) + ret = qcng.compute(failure_engine.get_job(), failure_engine.name, raise_error=False, task_config={"retries": 1}) assert ret.success, ret.error.error_message assert ret.provenance.retries == 1 diff --git a/qcengine/programs/tests/test_standard_suite.py b/qcengine/programs/tests/test_standard_suite.py index aa4c11ceb..ba9a00bb5 100644 --- a/qcengine/programs/tests/test_standard_suite.py +++ b/qcengine/programs/tests/test_standard_suite.py @@ -58,7 +58,7 @@ def clsd_open_pmols(): _q1 = (qcng.exceptions.InputError, "unknown SCFTYPE", "no ROHF reference for NWChem hand-coded MP2.") _q2 = (qcng.exceptions.InputError, "CCTYP IS PROGRAMMED ONLY FOR SCFTYP=RHF OR ROHF", "no UHF CC in GAMESS.") _q3 = (qcng.exceptions.InputError, "ccsd: nopen is not zero", "no non-RHF reference for NWChem hand-coded CC.") -_q6 = (qcng.exceptions.InputError, "Only RHF/UHF Hessians are currently implemented.", "no ROHF Hessian for Psi4 HF.") +_q6 = (qcng.exceptions.InputError, r"Only RHF/UHF(/RKS|) Hessians are currently implemented.", "no ROHF Hessian for Psi4 HF.") _q45 = (qcng.exceptions.UnknownError, "non-Abelian symmetry not permitted", "temporary excuse of failure. I think NWChem has fixed upstream.") _w1 = ("MP2 CORRELATION ENERGY", "nonstandard answer: NWChem TCE MP2 doesn't report singles (affects ROHF)") @@ -412,15 +412,15 @@ def test_mp2_energy_module(inp, dertype, basis, subjects, clsd_open_pmols, reque pytest.param({"call": "gamess", "reference": "rohf", "fcae": "ae", "keywords": {"contrl__scftyp": "rohf", "ccinp__ncore": 0, "ccinp__maxcc": 50}, }, id="ccsd rohf ae: gamess", marks=using("gamess")), pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "ae", "keywords": {"qc_module": "tce", "scf__rohf": True}, }, id="ccsd rohf ae: nwchem-tce", marks=using("nwchem")), pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "ae", "keywords": {"scf__rohf": True}, "error": {0: _q3 }}, id="ccsd rohf ae: nwchem", marks=using("nwchem")), - pytest.param({"call": "psi4", "reference": "rohf", "fcae": "ae", "keywords": {"reference": "rohf", "qc_module": "ccenergy"}, }, id="ccsd rohf ae: psi4", marks=using("psi4_mp2qcsk")), # TODO another way for ccenergy? (fc, too) - - pytest.param({"call": "cfour", "reference": "rohf", "fcae": "fc", "keywords": {"dropmo": [1], "REFerence": "roHF", "SCF_CONV": 12, "CC_CONV": 12, "orbitals": 0, "cc_program": "vcc", "print": 2}, }, id="ccsd rohf fc: cfour-vcc", marks=using("cfour")), - pytest.param({"call": "cfour", "reference": "rohf", "fcae": "fc", "keywords": {"dropmo": [1], "REFerence": "roHF", "SCF_CONV": 12, "CC_CONV": 12, "orbitals": 0, "cc_program": "ecc"}, }, id="ccsd rohf fc: cfour-ecc", marks=using("cfour")), - # pytest.param({"call": "cfour", "reference": "rohf", "fcae": "fc", "keywords": {"dropmo": 1, "reference": "rohf", "orbitals": 0}, }, id="ccsd rohf fc: cfour", marks=using("cfour")), - pytest.param({"call": "gamess", "reference": "rohf", "fcae": "fc", "keywords": {"contrl__scftyp": "rohf", "ccinp__iconv": 9, "scf__conv": 9}, "wrong": {0: _w2 }}, id="ccsd rohf fc: gamess", marks=using("gamess")), - pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc", "keywords": {"tce__freeze": 1, "qc_module": "tce", "scf__rohf": True}, }, id="ccsd rohf fc: nwchem-tce", marks=using("nwchem")), - pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc", "keywords": {"ccsd__freeze": 1, "scf__rohf": True}, "error": {0: _q3 }}, id="ccsd rohf fc: nwchem", marks=using("nwchem")), - pytest.param({"call": "psi4", "reference": "rohf", "fcae": "fc", "keywords": {"e_convergence": 8, "r_convergence": 7, "freeze_core": True, "reference": "rohf", "qc_module": "ccenergy"}, }, id="ccsd rohf fc: psi4", marks=using("psi4_mp2qcsk")), + pytest.param({"call": "psi4", "reference": "rohf", "fcae": "ae", "sdsc": "sd", "keywords": {"reference": "rohf", "qc_module": "ccenergy"}, }, id="ccsd rohf ae: psi4", marks=using("psi4_mp2qcsk")), # TODO another way for ccenergy? (fc, too) + + pytest.param({"call": "cfour", "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"dropmo": [1], "REFerence": "roHF", "SCF_CONV": 12, "CC_CONV": 12, "orbitals": 0, "cc_program": "vcc", "print": 2}, }, id="ccsd rohf fc: cfour-vcc", marks=using("cfour")), + pytest.param({"call": "cfour", "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"dropmo": [1], "REFerence": "roHF", "SCF_CONV": 12, "CC_CONV": 12, "orbitals": 0, "cc_program": "ecc"}, }, id="ccsd rohf fc: cfour-ecc", marks=using("cfour")), + # pytest.param({"call": "cfour", "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"dropmo": 1, "reference": "rohf", "orbitals": 0}, }, id="ccsd rohf fc: cfour", marks=using("cfour")), + pytest.param({"call": "gamess", "reference": "rohf", "fcae": "fc", "keywords": {"contrl__scftyp": "rohf", "ccinp__iconv": 9, "scf__conv": 9}, "wrong": {0: _w2 }}, id="ccsd rohf fc: gamess", marks=using("gamess")), + pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"tce__freeze": 1, "qc_module": "tce", "scf__rohf": True}, }, id="ccsd rohf fc: nwchem-tce", marks=using("nwchem")), + pytest.param({"call": "nwchem", "reference": "rohf", "fcae": "fc", "keywords": {"ccsd__freeze": 1, "scf__rohf": True}, "error": {0: _q3 }}, id="ccsd rohf fc: nwchem", marks=using("nwchem")), + pytest.param({"call": "psi4", "reference": "rohf", "fcae": "fc", "sdsc": "sd", "keywords": {"e_convergence": 8, "r_convergence": 7, "freeze_core": True, "reference": "rohf", "qc_module": "ccenergy"}, }, id="ccsd rohf fc: psi4", marks=using("psi4_mp2qcsk")), # yapf: enable ], ) diff --git a/qcengine/programs/util/ao_reordering.py b/qcengine/programs/util/ao_reordering.py index 3cec8137d..a86ad0567 100644 --- a/qcengine/programs/util/ao_reordering.py +++ b/qcengine/programs/util/ao_reordering.py @@ -74,7 +74,7 @@ def mill_qcvars(mill: "AlignmentMill", qcvars: Dict[str, Any]) -> Dict[str, Any] milled = {} for k, v in qcvars.items(): - if v == "KnownMissing": + if isinstance(v, str) and v == "KnownMissing": milled[k] = v elif k.endswith("GRADIENT"): milled[k] = mill.align_gradient(v) diff --git a/qcengine/tests/test_procedures.py b/qcengine/tests/test_procedures.py index fad44011c..5f4988737 100644 --- a/qcengine/tests/test_procedures.py +++ b/qcengine/tests/test_procedures.py @@ -153,7 +153,6 @@ def test_optimization_protocols(input_data): @using("geometric") -@using("rdkit") def test_geometric_retries(failure_engine, input_data): failure_engine.iter_modes = ["random_error", "pass", "random_error", "random_error", "pass"] # Iter 1 # Iter 2 @@ -165,10 +164,11 @@ def test_geometric_retries(failure_engine, input_data): } input_data["input_specification"]["model"] = {"method": "something"} input_data["keywords"]["program"] = failure_engine.name + input_data["keywords"]["coordsys"] = "cart" # needed by geometric v1.0 to play nicely with failure_engine input_data = OptimizationInput(**input_data) - ret = qcng.compute_procedure(input_data, "geometric", local_options={"ncores": 13}, raise_error=True) + ret = qcng.compute_procedure(input_data, "geometric", task_config={"ncores": 13}, raise_error=True) assert ret.success is True assert ret.trajectory[0].provenance.retries == 1 assert ret.trajectory[0].provenance.ncores == 13 @@ -178,7 +178,7 @@ def test_geometric_retries(failure_engine, input_data): # Ensure we still fail failure_engine.iter_modes = ["random_error", "pass", "random_error", "random_error", "pass"] # Iter 1 # Iter 2 - ret = qcng.compute_procedure(input_data, "geometric", local_options={"ncores": 13, "retries": 1}) + ret = qcng.compute_procedure(input_data, "geometric", task_config={"ncores": 13, "retries": 1}) assert ret.success is False assert ret.input_data["trajectory"][0]["provenance"]["retries"] == 1 assert len(ret.input_data["trajectory"]) == 2