Rework hybrid extra tag in SK-files (#107)

dftbplus · Jan 5, 2025 · 5484d08 · 5484d08
1 parent b6c8c31
commit 5484d08
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Showing 18 changed files with 90 additions and 46 deletions.
diff --git a/sktools/src/sktools/oldskfile.py b/sktools/src/sktools/oldskfile.py
@@ -1,6 +1,7 @@
 """Contains the representation of the old SK-file."""
 
 
+import re
 import os.path
 import warnings
 import numpy as np
@@ -30,6 +31,12 @@
 """
 
 FLOAT_FORMSTR = " {:20.12E}"
+PATTERN_EXTRATAG = (
+    r"(?i)\s*RangeSep\s*CAM\s+([-+]?(?:[0-9]+\.[0-9]+|\.[0-9]+|[0-9]+)"
+    r"(?:[eE][-+]?[0-9]+)?)\s+([-+]?(?:[0-9]+\.[0-9]+|\.[0-9]+|[0-9]+)"
+    r"(?:[eE][-+]?[0-9]+)?)\s+([-+]?(?:[0-9]+\.[0-9]+|\.[0-9]+|[0-9]+)"
+    r"(?:[eE][-+]?[0-9]+)?)\s*(?:\n|$)"
+)
 
 
 class OldSKFile:
@@ -85,11 +92,16 @@ def fromfile(cls, fname, homo):
             values = sc.convert_fortran_floats(fp.readline())
             hamiltonian[iline, 0:ninteg] = values[0:ninteg]
             overlap[iline, 0:ninteg] = values[ninteg:2*ninteg]
-        # Currently, everything after SK table is treated as spline repulsive
-        splinerep = fp.read()
+
+        # the remaining content may contain the spline repulsive and hybrid
+        # functional tag
+        remaining_content = fp.read()
+        splinerep, cam_params = parse_cam_from_content(remaining_content)
+        extra_tag = generate_cam_extratag(cam_params)
+
         fp.close()
         return cls(extended, dr, hamiltonian, overlap, onsites, spinpolerror,
-                   hubbardus, occupations, mass, splinerep, polyrep)
+                   hubbardus, occupations, mass, splinerep, polyrep, extra_tag)
 
 
     def tofile(self, fname):
@@ -209,8 +221,21 @@ def equals(self, ref, atol=1e-10, rtol=1e-09):
                 warnings.warn('Mismatch in nuclear mass.')
                 return False
 
-        # Spline/polynomial repulsive comparison and
-        # Hyb/LC/CAM tag still missing in comparison
+        # Spline/polynomial repulsive is still missing in the comparison
+
+        if self.extratag and ref.extratag:
+            _, cam_params_self = parse_cam_from_content(
+                '\n'.join(self.extratag))
+            _, cam_params_ref = parse_cam_from_content(
+                '\n'.join(ref.extratag))
+            equal = np.allclose(
+                cam_params_self, cam_params_ref, rtol=rtol, atol=atol)
+        else:
+            equal = self.extratag == ref.extratag
+
+        if not equal:
+            warnings.warn('Mismatch in the hybrid functional extra tag.')
+            return False
 
         return equal
 
@@ -467,3 +492,32 @@ def _get_grid_parameters(grid):
     def _get_basis_indexed_dict(basis, values):
         mydict = {shell: value for shell, value in zip(basis, values)}
         return mydict
+
+
+def parse_cam_from_content(content):
+    '''Attemps to parse the CAM parameters.'''
+
+    match = re.search(PATTERN_EXTRATAG, content)
+
+    if match:
+        cam_params = tuple(map(float, match.groups()))
+        remaining_content = content[:match.start()] + '\n' \
+            + content[match.end():]
+    else:
+        cam_params = None
+        remaining_content = content
+    remaining_content.strip('\n')
+
+    return remaining_content, cam_params
+
+
+def generate_cam_extratag(cam_params):
+    '''Generates the extra hybrid functional tag from CAM parameters.'''
+
+    if cam_params is not None:
+        hyb_tag = "RangeSep\nCAM" + 3 * FLOAT_FORMSTR
+        extra_tag = [hyb_tag.format(*cam_params)]
+    else:
+        extra_tag = None
+
+    return extra_tag
diff --git a/sktools/src/sktools/skgen/sktable.py b/sktools/src/sktools/skgen/sktable.py
@@ -1,9 +1,9 @@
 import logging
 import numpy as np
-import sktools.oldskfile
 import sktools.common as sc
 from .atom import run_atom
 from .twocnt import run_twocnt
+from sktools.oldskfile import OldSKFileSet, generate_cam_extratag
 
 logger = logging.getLogger("skgen.sktable")
 
@@ -150,33 +150,23 @@ def write_sktables(self, workdir, add_dummy_repulsive):
         # if range-separated hybrid is used, add the RangeSep tag
         extra_tag = None
         xcn = myinput.xcf.type
-        if xcn in ('lcy-bnl', 'lcy-pbe'):
-            rsh_tag = "RangeSep\nLC {:f}".format(myinput.xcf.omega)
-            extra_tag = [rsh_tag]
-        if xcn in ('camy-b3lyp', 'camy-pbeh'):
-            rsh_tag = "RangeSep\nCAM {:f} {:f} {:f}".format(myinput.xcf.omega,
-                                                            myinput.xcf.alpha,
-                                                            myinput.xcf.beta)
-            extra_tag = [rsh_tag]
-        if xcn == 'pbe0':
-            rsh_tag = "GlobalHybrid\nHF {:f}".format(myinput.xcf.alpha)
-            extra_tag = [rsh_tag]
-        if xcn == 'b3lyp':
-            rsh_tag = "GlobalHybrid\nHF {:f}".format(0.20)
-            extra_tag = [rsh_tag]
+        if xcn in ('camy-b3lyp', 'camy-pbeh', 'lcy-bnl', 'lcy-pbe', 'pbe0',
+                   'b3lyp'):
+            extra_tag = generate_cam_extratag((
+                myinput.xcf.omega, myinput.xcf.alpha, myinput.xcf.beta))
 
         if self._input.homo:
             onsites, occs, hubbus, spinpolerr, mass = self._get_atomic_data()
             if not myinput.shellresolved:
                 hubbus = self._override_with_homo_value(
                     myinput.atomconfig1, self._atom_prereq1.result, hubbus)
-            skfiles = sktools.oldskfile.OldSKFileSet(
+            skfiles = OldSKFileSet(
                 grid, ham, over, valshells1, None, onsites=onsites,
                 spinpolerror=spinpolerr, hubbardus=hubbus, occupations=occs,
                 mass=mass, dummy_repulsive=add_dummy_repulsive,
                 extraTag=extra_tag)
         else:
-            skfiles = sktools.oldskfile.OldSKFileSet(
+            skfiles = OldSKFileSet(
                 grid, ham, over, valshells1, valshells2,
                 dummy_repulsive=add_dummy_repulsive, extraTag=extra_tag)
         files_written = skfiles.tofile(workdir, myinput.elem1, myinput.elem2)

diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf
@@ -18,5 +18,5 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.256022427012E-01  -8.967174779220E-02   0.000000000000E+00   2.588766187769E-01  -2.476068796923E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -2.913955665282E-01   1.068825730890E-01   0.000000000000E+00  -2.603110292313E-01   2.012563001197E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.995367491746E-01  -7.074382263751E-02   0.000000000000E+00   2.198979996171E-01  -2.030911129267E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -2.604327068317E-01   8.294384940632E-02   0.000000000000E+00  -2.196433484780E-01   1.627465065248E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.746803540072E-01  -5.555299457765E-02   0.000000000000E+00   1.848103257182E-01  -1.649224912594E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -2.279617062602E-01   6.369812052725E-02   0.000000000000E+00  -1.823952426473E-01   1.298037352539E-01
-GlobalHybrid
-HF 0.200000
+RangeSep
+CAM 1.000000 0.200000 0.000000
diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-N.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-N.skf
@@ -17,5 +17,5 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.385327719867E-01  -8.376675363321E-02   0.000000000000E+00   2.389171365525E-01  -2.382732485867E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -2.516690162904E-01   8.171730271037E-02   0.000000000000E+00  -2.030862709810E-01   1.612183087232E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.057682402167E-01  -6.462623335249E-02   0.000000000000E+00   1.984604158449E-01  -1.901729152563E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -2.186341862813E-01   6.191133087953E-02   0.000000000000E+00  -1.674676887709E-01   1.268456159208E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.756483328669E-01  -4.959767584353E-02   0.000000000000E+00   1.630342828745E-01  -1.502026908944E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.861934530822E-01   4.636971032291E-02   0.000000000000E+00  -1.357552608558E-01   9.829733669489E-02
-GlobalHybrid
-HF 0.200000
+RangeSep
+CAM 1.000000 0.200000 0.000000
diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-C.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-C.skf
@@ -17,5 +17,5 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.385327719867E-01  -8.376675363321E-02   0.000000000000E+00   2.840347432011E-01  -2.382732485867E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -2.516690162904E-01   8.171730271037E-02   0.000000000000E+00  -2.293781587194E-01   1.612183087232E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.057682402167E-01  -6.462623335249E-02   0.000000000000E+00   2.341397683067E-01  -1.901729152563E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -2.186341862813E-01   6.191133087953E-02   0.000000000000E+00  -1.878686339086E-01   1.268456159208E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.756483328669E-01  -4.959767584353E-02   0.000000000000E+00   1.909765669556E-01  -1.502026908944E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.861934530822E-01   4.636971032291E-02   0.000000000000E+00  -1.514084797748E-01   9.829733669489E-02
-GlobalHybrid
-HF 0.200000
+RangeSep
+CAM 1.000000 0.200000 0.000000
diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_N-N.skf
@@ -18,5 +18,5 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.398534554916E-01  -7.422262637971E-02   0.000000000000E+00   2.475351290484E-01  -2.140419370030E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -2.152088904773E-01   6.154360459691E-02   0.000000000000E+00  -1.756356470075E-01   1.248197230168E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   2.010969347871E-01  -5.580074594826E-02   0.000000000000E+00   1.987851838413E-01  -1.655244073453E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.812238646371E-01   4.531820634133E-02   0.000000000000E+00  -1.399129083938E-01   9.493842597522E-02
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.668348208848E-01  -4.170162975821E-02   0.000000000000E+00   1.578712051191E-01  -1.265853940311E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.497058014860E-01   3.293389905912E-02   0.000000000000E+00  -1.095037371491E-01   7.096486230961E-02
-GlobalHybrid
-HF 0.200000
+RangeSep
+CAM 1.000000 0.200000 0.000000
diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-C.skf b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-C.skf
@@ -21,5 +21,5 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.613294772596E-01  -4.676308320680E-02   0.000000000000E+00   1.697262952307E-01  -1.478961068187E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.996592656583E-01   4.937145659831E-02   0.000000000000E+00  -1.501972432585E-01   1.004955673901E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.388709861288E-01  -3.639137385829E-02   0.000000000000E+00   1.398398998143E-01  -1.176394850715E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.687812602656E-01   3.708664228157E-02   0.000000000000E+00  -1.208696562484E-01   7.773242742221E-02
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.183023070816E-01  -2.813674356221E-02   0.000000000000E+00   1.140529806705E-01  -9.267114153932E-02   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.404149446948E-01   2.751410703501E-02   0.000000000000E+00  -9.579554169696E-02   5.925284604508E-02
-GlobalHybrid
-HF 0.350000
+RangeSep
+CAM 1.000000 0.350000 0.000000
diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-N.skf b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-N.skf
@@ -20,5 +20,5 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.598086106448E-01  -4.121621029300E-02   0.000000000000E+00   1.465917121807E-01  -1.299610761722E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.581290422648E-01   3.480034358371E-02   0.000000000000E+00  -1.083088102806E-01   7.353197336217E-02
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.339989808670E-01  -3.131421264213E-02   0.000000000000E+00   1.179363995278E-01  -1.004350517675E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.300584791213E-01   2.539852607010E-02   0.000000000000E+00  -8.477797739917E-02   5.502245996291E-02
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.111818467423E-01  -2.362107213395E-02   0.000000000000E+00   9.387677083199E-02  -7.680800987833E-02   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.052472142457E-01   1.825996663003E-02   0.000000000000E+00  -6.522035385369E-02   4.046850782221E-02
-GlobalHybrid
-HF 0.350000
+RangeSep
+CAM 1.000000 0.350000 0.000000
diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_N-C.skf b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_N-C.skf
@@ -20,5 +20,5 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.598086106448E-01  -4.121621029300E-02   0.000000000000E+00   1.694817234966E-01  -1.299610761722E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.581290422648E-01   3.480034358371E-02   0.000000000000E+00  -1.206704112631E-01   7.353197336217E-02
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.339989808670E-01  -3.131421264213E-02   0.000000000000E+00   1.354701908883E-01  -1.004350517675E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.300584791213E-01   2.539852607010E-02   0.000000000000E+00  -9.408171312909E-02   5.502245996291E-02
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.111818467423E-01  -2.362107213395E-02   0.000000000000E+00   1.071346785653E-01  -7.680800987833E-02   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.052472142457E-01   1.825996663003E-02   0.000000000000E+00  -7.212712127355E-02   4.046850782221E-02
-GlobalHybrid
-HF 0.350000
+RangeSep
+CAM 1.000000 0.350000 0.000000
diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_N-N.skf b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_N-N.skf
@@ -21,5 +21,5 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.484665909590E-01  -3.397110940153E-02   0.000000000000E+00   1.366608109025E-01  -1.055516608917E-01   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.227547013722E-01   2.375771620947E-02   0.000000000000E+00  -8.395558850122E-02   5.078817991652E-02
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   1.209103581738E-01  -2.510220854089E-02   0.000000000000E+00   1.062285028097E-01  -7.886320157188E-02   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -9.786072787960E-02   1.671819390588E-02   0.000000000000E+00  -6.322003113303E-02   3.638309998039E-02
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   9.742748840751E-02  -1.839742419209E-02   0.000000000000E+00   8.162721617047E-02  -5.823775769877E-02   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -7.669650026162E-02   1.153359045484E-02   0.000000000000E+00  -4.664177240158E-02   2.548739158560E-02
-GlobalHybrid
-HF 0.350000
+RangeSep
+CAM 1.000000 0.350000 0.000000
diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-N.skf b/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-N.skf
@@ -9,4 +9,4 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   4.251128112329E-01  -8.520413954364E-01   0.000000000000E+00   7.911999264484E-01  -1.195864390877E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -3.125096105836E-02   5.507579595291E-01   0.000000000000E+00  -4.572199054495E-01   6.584063067956E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   5.152677060754E-01  -6.626728103672E-01   0.000000000000E+00   8.204507747816E-01  -1.093677310375E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.665957985938E-01   4.574425782434E-01   0.000000000000E+00  -4.756879621483E-01   5.908017833195E-01
 RangeSep
-LC 0.300000
+CAM 0.300000 0.000000 1.000000
diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-O.skf b/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-O.skf
@@ -8,4 +8,4 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   5.184644474242E-01  -8.842184380269E-01   0.000000000000E+00   8.132455312718E-01  -1.307730556539E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -6.067334254614E-02   5.243983856324E-01   0.000000000000E+00  -4.303815329762E-01   6.412414224181E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   5.891521554104E-01  -6.782716326747E-01   0.000000000000E+00   8.367585632860E-01  -1.172628897477E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.858388087924E-01   4.313506531119E-01   0.000000000000E+00  -4.472553760571E-01   5.697366237013E-01
 RangeSep
-LC 0.300000
+CAM 0.300000 0.000000 1.000000
diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/_O-N.skf b/test/prog/sktable/LCY-BNL/Non-Relativistic/_O-N.skf
@@ -8,4 +8,4 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   5.184644474242E-01  -8.842184380269E-01   0.000000000000E+00   1.048848536136E+00  -1.307730556539E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -6.067334254614E-02   5.243983856324E-01   0.000000000000E+00  -5.068323050883E-01   6.412414224181E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   5.891521554104E-01  -6.782716326747E-01   0.000000000000E+00   1.019994770056E+00  -1.172628897477E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -1.858388087924E-01   4.313506531119E-01   0.000000000000E+00  -5.098215374886E-01   5.697366237013E-01
 RangeSep
-LC 0.300000
+CAM 0.300000 0.000000 1.000000
diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/_O-O.skf b/test/prog/sktable/LCY-BNL/Non-Relativistic/_O-O.skf
@@ -9,4 +9,4 @@
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   6.218630193176E-01  -9.124312071527E-01   0.000000000000E+00   1.072104683372E+00  -1.417305461017E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -9.072171243744E-02   5.003212199244E-01   0.000000000000E+00  -4.809573582154E-01   6.270764052892E-01
    0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   6.658874312672E-01  -6.895890756004E-01   0.000000000000E+00   1.030330196335E+00  -1.240800807878E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00   0.000000000000E+00  -2.052206233888E-01   4.071612550948E-01   0.000000000000E+00  -4.812870834180E-01   5.497107690982E-01
 RangeSep
-LC 0.300000
+CAM 0.300000 0.000000 1.000000