test single-point energies with atomic units

berquist · Apr 6, 2024 · 9e1861b · 9e1861b
1 parent c4ae05a
commit 9e1861b
Show file tree

Hide file tree

Showing 2 changed files with 21 additions and 36 deletions.
diff --git a/cclib/parser/xtbparser.py b/cclib/parser/xtbparser.py
@@ -7,7 +7,7 @@
 from datetime import timedelta
 from typing import List, Optional, Tuple
 
-from cclib.parser import logfileparser, utils
+from cclib.parser import logfileparser
 from cclib.parser.logfilewrapper import FileWrapper
 
 import numpy as np
@@ -359,9 +359,7 @@ def _extract_final_energy(line: str) -> Optional[float]:
         | HOMO-LUMO GAP              14.381252816459 eV   |
         -------------------------------------------------
     """
-    return (
-        utils.convertor(float(line.split()[3]), "hartree", "eV") if "TOTAL ENERGY" in line else None
-    )
+    return float(line.split()[3]) if "TOTAL ENERGY" in line else None
 
 
 def _extract_geom_energy(line: str) -> Optional[float]:
@@ -386,11 +384,7 @@ def _extract_geom_energy(line: str) -> Optional[float]:
         *** GEOMETRY OPTIMIZATION CONVERGED AFTER 1 ITERATIONS ***
     """
 
-    return (
-        utils.convertor(float(line.split()[4]), "hartree", "eV")
-        if "* total energy" in line
-        else None
-    )
+    return float(line.split()[4]) if "* total energy" in line else None
 
 
 # TODO: Add support for POSCAR format.
@@ -636,22 +630,14 @@ def _extract_enthalpy(line: str) -> Optional[float]:
         | HOMO-LUMO GAP              14.381259577706 eV   |
         -------------------------------------------------
     """
-    return (
-        utils.convertor(float(line.split()[3]), "hartree", "eV")
-        if "TOTAL ENTHALPY" in line
-        else None
-    )
+    return float(line.split()[3]) if "TOTAL ENTHALPY" in line else None
 
 
 def _extract_free_energy(line: str) -> Optional[float]:
     """
     Extract total free energy. See summary above.
     """
-    return (
-        utils.convertor(float(line.split()[4]), "hartree", "eV")
-        if "TOTAL FREE ENERGY" in line
-        else None
-    )
+    return float(line.split()[4]) if "TOTAL FREE ENERGY" in line else None
 
 
 def _extract_zpve(line: str) -> Optional[float]:
@@ -669,11 +655,7 @@ def _extract_zpve(line: str) -> Optional[float]:
         :: G(RRHO) contrib.            0.002493863951 Eh   ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
     """
-    return (
-        utils.convertor(float(line.split()[4]), "hartree", "eV")
-        if "zero point energy" in line
-        else None
-    )
+    return float(line.split()[4]) if "zero point energy" in line else None
 
 
 def _extract_frequencies(line: str) -> Optional[List[float]]:

diff --git a/test/data/testSP.py b/test/data/testSP.py
@@ -23,13 +23,13 @@ class GenericSPTest:
     # In STO-3G, H has 1, C has 5 (1 S and 4 SP).
     nbasisdict = {1: 1, 6: 5}
 
-    # Approximate B3LYP energy of dvb after SCF in STO-3G.
-    b3lyp_energy = -10365
+    # Approximate B3LYP energy of dvb after SCF in STO-3G (Gaussian 16).
+    b3lyp_energy = -382.308266602
 
     # Approximate energy of the innermost molecular orbital of DVB with
-    # B3LYP/STO-3G (from Q-Chem 5.4).
-    b3lyp_moenergy = -272.60365543
-    b3lyp_moenergy_delta = 7.55e-2
+    # B3LYP/STO-3G (from Q-Chem 5.4 fchk).
+    b3lyp_moenergy = -10.0179353
+    b3lyp_moenergy_delta = 2.0544595675
 
     # Overlap first two atomic orbitals.
     overlap01 = 0.24
@@ -582,11 +582,11 @@ def testmetadata_times(self, data) -> None:
 
 class GenericHFSPTest(GenericSPTest):
     # Approximate HF energy of dvb after SCF in STO-3G (from DALTON 2015).
-    hf_scfenergy = -10334.03948035995
+    hf_scfenergy = -379.7689629312
 
     # Approximate energy of the innermost molecular orbital of DVB with
     # HF/STO-3G (from Psi4 1.3.1).
-    hf_moenergy = -300.43401785663235
+    hf_moenergy = -11.0407466
 
     @skipForParser("FChk", "Formatted Checkpoint files do not have a section for SCF energy")
     @skipForParser("NBO", "attribute not implemented in this version")
@@ -609,8 +609,9 @@ class ADFSPTest(GenericSPTest):
     foverlap11 = 1.02672
     foverlap22 = 1.03585
     num_scf_criteria = 2
-    b3lyp_energy = -140
-    b3lyp_moenergy = -269.6079423873336
+    # 2013.1/dvb_sp_b.adfout
+    b3lyp_energy = -5.162850967929650
+    b3lyp_moenergy = -9.9079095713775
 
     def testfoverlaps(self, data) -> None:
         """Are the dims and values of the fragment orbital overlap matrix correct?"""
@@ -736,13 +737,14 @@ class XTBSPTest(GenericSPTest):
 
     def testscfenergy(self, data) -> None:
         """Is the SCF energy within the target?"""
-        assert abs(data.scfenergies[-1] - -719.08641119) < 1.0e-6
+        assert abs(data.scfenergies[-1] - -26.425939358406) < 1.0e-6
 
 
 class GenericDispersionTest:
     """Generic single-geometry dispersion correction unittest"""
 
-    dispersionenergy = -0.4005496
+    # Q-Chem 5.4
+    dispersionenergy = -0.0147199319
 
     def testdispersionenergies(self, data) -> None:
         """Is the dispersion energy parsed correctly?"""
@@ -753,7 +755,8 @@ def testdispersionenergies(self, data) -> None:
 class FireflyDispersionTest(GenericDispersionTest):
     """Customized single-geometry dispersion correction unittest"""
 
-    dispersionenergy = -0.4299821
+    # Firefly 8.1
+    dispersionenergy = -0.015801551434377520
 
 
 class SolventMetadataTest: