diff --git a/sktools/src/sktools/oldskfile.py b/sktools/src/sktools/oldskfile.py index 106022d7..6aa09a0d 100644 --- 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 index fd34d669..602ccf80 100644 --- 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 index 75020178..6f7e7689 100644 --- 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 index ae20bd49..f17cea12 100644 --- 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 index 1a90f560..b948363e 100644 --- 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 index 62dd0ee0..abfa6ef5 100644 --- 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 index 74e0c69f..82599236 100644 --- 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 index 982a31f7..0d3fc165 100644 --- 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 index cbf28a04..765978f8 100644 --- 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 index 672b6adf..ac44951e 100644 --- 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 index 249f8edd..ee4bc98e 100644 --- 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 index bddf8b89..9e02776e 100644 --- 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 index f284d80a..4e578395 100644 --- 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 index 408a6959..c92c1396 100644 --- 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 diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf index 9738f1db..cf80ba06 100644 --- a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf +++ b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf @@ -14,4 +14,4 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.391607494580E-01 -2.362197373273E-01 0.000000000000E+00 5.615538523839E-01 -5.900652538853E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.378281610729E-01 1.832786233921E-01 0.000000000000E+00 -3.577131010918E-01 3.124895527301E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3.905076373019E-01 -1.819171947183E-01 0.000000000000E+00 4.786904505983E-01 -4.828670831193E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.188213946129E-01 1.405467303430E-01 0.000000000000E+00 -3.077294724280E-01 2.541769313254E-01 RangeSep -LC 0.300000 +CAM 0.300000 0.000000 1.000000 diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-O.skf b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-O.skf index 8ee07d97..5e39ce17 100644 --- a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-O.skf +++ b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-O.skf @@ -13,4 +13,4 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.555791178089E-01 -2.310298971521E-01 0.000000000000E+00 5.473376017095E-01 -5.815518995860E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.215517160175E-01 1.669439594235E-01 0.000000000000E+00 -3.279953496284E-01 2.850797221717E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3.992716184466E-01 -1.761231910663E-01 0.000000000000E+00 4.618023429226E-01 -4.666996494399E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.989717038888E-01 1.270941658063E-01 0.000000000000E+00 -2.800994195852E-01 2.285046868325E-01 RangeSep -LC 0.300000 +CAM 0.300000 0.000000 1.000000 diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-N.skf b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-N.skf index ad5f4422..6f533818 100644 --- a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-N.skf +++ b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-N.skf @@ -13,4 +13,4 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.555791178089E-01 -2.310298971521E-01 0.000000000000E+00 6.054253814659E-01 -5.815518995860E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.215517160175E-01 1.669439594235E-01 0.000000000000E+00 -3.446957867438E-01 2.850797221717E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3.992716184466E-01 -1.761231910663E-01 0.000000000000E+00 5.031464355340E-01 -4.666996494399E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.989717038888E-01 1.270941658063E-01 0.000000000000E+00 -2.903401573516E-01 2.285046868325E-01 RangeSep -LC 0.300000 +CAM 0.300000 0.000000 1.000000 diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-O.skf b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-O.skf index 0fb282da..ac7a40e8 100644 --- a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-O.skf +++ b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_O-O.skf @@ -14,4 +14,4 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.669893417883E-01 -2.242117361524E-01 0.000000000000E+00 5.823587214822E-01 -5.623398863672E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.055376693897E-01 1.518558705137E-01 0.000000000000E+00 -3.150252649564E-01 2.580800005033E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.033519512985E-01 -1.692420344184E-01 0.000000000000E+00 4.790722048650E-01 -4.424313954089E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.797596338226E-01 1.147468033141E-01 0.000000000000E+00 -2.632425578109E-01 2.036711831447E-01 RangeSep -LC 0.300000 +CAM 0.300000 0.000000 1.000000