diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml index 8702fa81..beb96d50 100644 --- a/.github/workflows/pytest.yaml +++ b/.github/workflows/pytest.yaml @@ -9,14 +9,17 @@ on: pull_request: jobs: - tests: + pytest: name: "Python ${{ matrix.py }} on OS ${{ matrix.os }}" runs-on: ${{ matrix.os }} + env: + COVERAGE_SINGLE: 78 + COVERAGE_TOTAL: 78 strategy: matrix: os: ["ubuntu-latest", "windows-latest"] - py: ["3.7", "3.9", "3.10", "3.11"] + py: ["3.7", "3.8", "3.9", "3.10", "3.11"] steps: - uses: "actions/checkout@v3" @@ -34,20 +37,16 @@ jobs: - name: Install development version run: | # Need editable mode in order to include the test files - pip install -e . + pip install --user git+https://github.com/theochem/iodata.git@master + pip install -e .[dev,iodata] - - name: Run pytest - uses: pavelzw/pytest-action@v2 - with: - verbose: true - emoji: true - job-summary: true - click-to-expand: true - custom-arguments: "--junitxml=pytest.xml --cov-report=term-missing:skip-covered --cov=gbasis" - report-title: 'Test Report' - - - name: Pytest coverage comment - uses: MishaKav/pytest-coverage-comment@main - with: - pytest-coverage-path: ./pytest-coverage.txt - junitxml-path: ./pytest.xml + - name: Install Libcint library + if: ${{ matrix.os != 'windows-latest' }} + run: | + echo "${{ matrix.os }}" + sudo apt-get install -y sbcl + USE_LIBCINT=1 ./tools/install_libcint.sh + + - name: Run Pytest + run: | + pytest --cov=./gbasis/ --cov-fail-under=78 --cov-report term . diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 669bb11e..85bc231e 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,3 +1,5 @@ +files: "gbasis/" +exclude: "notebooks/|tests/" repos: - repo: https://github.com/pre-commit/pre-commit-hooks rev: v4.5.0 diff --git a/gbasis/contractions.py b/gbasis/contractions.py index 06c26c13..51f9ffe6 100644 --- a/gbasis/contractions.py +++ b/gbasis/contractions.py @@ -495,10 +495,13 @@ def angmom_components_sph(self): ['s2', 's1', 'c0', 'c1', 'c2']. """ - return tuple( - ["s{}".format(m) for m in range(self.angmom, 0, -1)] - + ["c{}".format(m) for m in range(self.angmom + 1)] - ) + if self.angmom == 1: + return tuple(["c1", "s1", "c0"]) + else: + return tuple( + ["s{}".format(m) for m in range(self.angmom, 0, -1)] + + ["c{}".format(m) for m in range(self.angmom + 1)] + ) @property def norm_prim_cart(self): diff --git a/gbasis/integrals/libcint.py b/gbasis/integrals/libcint.py index c0b5c37c..0df6f947 100644 --- a/gbasis/integrals/libcint.py +++ b/gbasis/integrals/libcint.py @@ -458,6 +458,17 @@ def __init__(self, basis, atnums, atcoords, coord_type="spherical"): offs = np.asarray(offs, dtype=c_int) atm_offs = np.cumsum(atm_offs) + # Get permutation vector for ordering convention + permutations = [] + for shell in basis: + if hasattr(shell, "permutation_libcint"): + permutation = shell.permutation_libcint() + else: + permutation = list(range(num_angmom(shell))) + for _ in range(shell.num_seg_cont): + perm_off = len(permutations) + permutations.extend(p + perm_off for p in permutation) + # Allocate and fill C input arrays ienv = 20 atm = np.zeros((natm, 6), dtype=c_int) @@ -536,9 +547,10 @@ def __init__(self, basis, atnums, atcoords, coord_type="spherical"): self.atcoords = atcoords.copy() self._atm_offs = atm_offs - # Save basis function offsets + # Save basis function offsets and ordering permutation self._offs = offs self._max_off = max(offs) + self._permutations = permutations # Set inverse sqrt of overlap integral (temporarily, for __init__) self._ovlp_minhalf = np.ones(nbfn) @@ -740,6 +752,9 @@ def int1e(notation="physicist", origin=None, inv_origin=None): if constant is not None: out *= constant + # Apply permutation + out = out[self._permutations, :][:, self._permutations] + # Return normalized integrals if self.coord_type == "cartesian": return np.einsum(norm_einsum, self._ovlp_minhalf, self._ovlp_minhalf, out) @@ -941,6 +956,12 @@ def int2e(notation="physicist", origin=None, inv_origin=None): if physicist: out = out.transpose(0, 2, 1, 3) + # Apply permutation + out = out[self._permutations] + out = out[:, self._permutations] + out = out[:, :, self._permutations] + out = out[:, :, :, self._permutations] + # Return normalized integrals if self.coord_type == "cartesian": return np.einsum( diff --git a/gbasis/wrappers.py b/gbasis/wrappers.py index 968ad364..833f9a1a 100644 --- a/gbasis/wrappers.py +++ b/gbasis/wrappers.py @@ -3,6 +3,88 @@ import numpy as np +CONVENTIONS_LIBCINT = { + (5, "p"): ["s5", "s4", "s3", "s2", "s1", "c0", "c1", "c2", "c3", "c4", "c5"], + (4, "p"): ["s4", "s3", "s2", "s1", "c0", "c1", "c2", "c3", "c4"], + (3, "p"): ["s3", "s2", "s1", "c0", "c1", "c2", "c3"], + (2, "p"): ["s2", "s1", "c0", "c1", "c2"], + (0, "c"): ["1"], + (1, "c"): ["x", "y", "z"], + (2, "c"): ["xx", "xy", "xz", "yy", "yz", "zz"], + (3, "c"): ["xxx", "xxy", "xxz", "xyy", "xyz", "xzz", "yyy", "yyz", "yzz", "zzz"], + (4, "c"): [ + "xxxx", + "xxxy", + "xxxz", + "xxyy", + "xxyz", + "xxzz", + "xyyy", + "xyyz", + "xyzz", + "xzzz", + "yyyy", + "yyyz", + "yyzz", + "yzzz", + "zzzz", + ], + (5, "c"): [ + "xxxxx", + "xxxxy", + "xxxxz", + "xxxyy", + "xxxyz", + "xxxzz", + "xxyyy", + "xxyyz", + "xxyzz", + "xxzzz", + "xyyyy", + "xyyyz", + "xyyzz", + "xyzzz", + "xzzzz", + "yyyyy", + "yyyyz", + "yyyzz", + "yyzzz", + "yzzzz", + "zzzzz", + ], + (6, "c"): [ + "xxxxxx", + "xxxxxy", + "xxxxxz", + "xxxxyy", + "xxxxyz", + "xxxxzz", + "xxxyyy", + "xxxyyz", + "xxxyzz", + "xxxzzz", + "xxyyyy", + "xxyyyz", + "xxyyzz", + "xxyzzz", + "xxzzzz", + "xyyyyy", + "xyyyyz", + "xyyyzz", + "xyyzzz", + "xyzzzz", + "xzzzzz", + "yyyyyy", + "yyyyyz", + "yyyyzz", + "yyyzzz", + "yyzzzz", + "yzzzzz", + "zzzzzz", + ], +} + + def from_iodata(mol, tol=1e-20, overlap=False): """Return basis set stored within the `IOData` instance in `iodata`. @@ -113,6 +195,39 @@ def angmom_components_sph(self): return tuple(sph_conventions[self.angmom]) + def permutation_libcint(self): + """Returns the permutation of the stored convention to the one used in libcint for + the given angular momentum + + Conventions supported + cartesian: string of X, Y, and Z characters,such that :math:`a_x` `X` characters, + :math:`a_y` `Y` characters, and :math:`a_z` `Z`, characters appear. F + For example, `(2, 1, 1)` corresponds to `XXYZ` + + Spherical: Strings of the form `c{m}` and `s{m}`. + + Rerturns: + -------- + permutation: An integer array that permutes basis function from IOData stored convention + to LibCint. + + """ + + angmom = self.angmom + if self.coord_type == "cartesian": + coord_type = "c" + iodata_shell_convention = cart_conventions[angmom] + elif self.coord_type == "spherical": + coord_type = "p" + iodata_shell_convention = sph_conventions[angmom] + + # Get libcint convention + libcint_convention = CONVENTIONS_LIBCINT[(angmom, coord_type)] + # Generate permutation + permutation = [libcint_convention.index(conv1) for conv1 in iodata_shell_convention] + + return permutation + if molbasis.primitive_normalization != "L2": # pragma: no cover raise ValueError( "Only L2 normalization scheme is supported in `gbasis`. Given `IOData` instance uses " diff --git a/pyproject.toml b/pyproject.toml index fb4f3325..55009124 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -62,7 +62,6 @@ doc = [ ] "dev" = ["tox"] "test" = ["tox", "pytest", "pytest-cov"] -"iodata" = ["iodata>0.1.7"] "pyscf" = ["pyscf>=1.6.1"] [tool.black] diff --git a/tests/h2o_hf_ccpv5z_cart.fchk b/tests/h2o_hf_ccpv5z_cart.fchk new file mode 100644 index 00000000..58a419c5 --- /dev/null +++ b/tests/h2o_hf_ccpv5z_cart.fchk @@ -0,0 +1,22421 @@ +0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable +SP RHF CC-pV5Z +Number of atoms I 3 +Info1-9 I N= 9 + 12 12 0 0 0 110 + 1 1 2 +Full Title C N= 5 +0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable +Route C N= 10 +#p hf/cc-pv5z 6d/10f scf=tight scf=(maxcycle=900,xqc,fermi) +integral=grid=ultrafine symmetry=None density=current +Charge I 0 +Multiplicity I 1 +Number of electrons I 10 +Number of alpha electrons I 5 +Number of beta electrons I 5 +Number of basis functions I 266 +Number of independent functions I 266 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 3 + 8 1 1 +Nuclear charges R N= 3 + 8.00000000E+00 1.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 9 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 + 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 +Number of symbols in /Mol/ I 0 +Int Atom Types I N= 3 + 0 0 0 +Force Field I 0 +Atom Types C N= 3 + +MM charges R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 3 + 16 1 1 +Real atomic weights R N= 3 + 1.59949146E+01 1.00782504E+00 1.00782504E+00 +Atom fragment info I N= 3 + 0 0 0 +Atom residue num I N= 3 + 0 0 0 +Nuclear spins I N= 3 + 0 1 1 +Nuclear ZEff R N= 3 + -5.60000000E+00 -1.00000000E+00 -1.00000000E+00 +Nuclear ZNuc R N= 3 + 8.00000000E+00 1.00000000E+00 1.00000000E+00 +Nuclear QMom R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 3 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 +MicOpt I N= 3 + -1 -1 -1 +Number of residues I 0 +Number of secondary structures I 0 +Number of contracted shells I 51 +Number of primitive shells I 74 +Pure/Cartesian d shells I 1 +Pure/Cartesian f shells I 1 +Highest angular momentum I 5 +Largest degree of contraction I 9 +Shell types I N= 51 + 0 0 0 0 0 0 + 1 1 1 1 1 2 + 2 2 2 3 3 3 + 4 4 5 0 0 0 + 0 0 1 1 1 1 + 2 2 2 3 3 4 + 0 0 0 0 0 1 + 1 1 1 2 2 2 + 3 3 4 +Number of primitives per shell I N= 51 + 9 7 1 1 1 1 + 4 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 4 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 4 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 +Shell to atom map I N= 51 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 2 2 2 + 2 2 2 2 2 2 + 2 2 2 2 2 2 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 +Primitive exponents R N= 74 + 1.64200000E+05 2.45900000E+04 5.59200000E+03 1.58200000E+03 5.16100000E+02 + 1.87200000E+02 7.39300000E+01 3.12200000E+01 1.38100000E+01 1.58200000E+03 + 5.16100000E+02 1.87200000E+02 7.39300000E+01 3.12200000E+01 1.38100000E+01 + 6.25600000E+00 2.77600000E+00 1.13800000E+00 4.60000000E-01 1.82900000E-01 + 1.95500000E+02 4.61600000E+01 1.45800000E+01 5.29600000E+00 2.09400000E+00 + 8.47100000E-01 3.36800000E-01 1.28500000E-01 5.87900000E+00 2.30700000E+00 + 9.05000000E-01 3.55000000E-01 4.01600000E+00 1.55400000E+00 6.01000000E-01 + 3.35000000E+00 1.18900000E+00 2.31900000E+00 4.02000000E+02 6.02400000E+01 + 1.37300000E+01 3.90500000E+00 1.28300000E+00 4.65500000E-01 1.81100000E-01 + 7.27900000E-02 4.51600000E+00 1.71200000E+00 6.49000000E-01 2.46000000E-01 + 2.95000000E+00 1.20600000E+00 4.93000000E-01 2.50600000E+00 8.75000000E-01 + 2.35800000E+00 4.02000000E+02 6.02400000E+01 1.37300000E+01 3.90500000E+00 + 1.28300000E+00 4.65500000E-01 1.81100000E-01 7.27900000E-02 4.51600000E+00 + 1.71200000E+00 6.49000000E-01 2.46000000E-01 2.95000000E+00 1.20600000E+00 + 4.93000000E-01 2.50600000E+00 8.75000000E-01 2.35800000E+00 +Contraction coefficients R N= 74 + 4.49112566E-05 3.61624169E-04 1.88339428E-03 7.88317089E-03 2.79922597E-02 + 8.37142246E-02 2.06350654E-01 3.76897488E-01 4.14901402E-01 -4.28453395E-05 + -2.71439680E-04 -2.95026082E-03 -1.63349789E-02 -8.52526950E-02 -2.93974897E-01 + -6.54266624E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.27445151E-03 5.04963483E-02 2.38934941E-01 7.88961016E-01 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.08810428E-03 3.94829597E-02 + 2.04271885E-01 8.18437075E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 5.08810428E-03 3.94829597E-02 2.04271885E-01 8.18437075E-01 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Coordinates of each shell R N= 153 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 + 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 + 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 + 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 + 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 + 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 + 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 + 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 + 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 + 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 + 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 + -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 + 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 + 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 + -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 + 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 + 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 + -2.58401495E+00 3.55136194E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 + 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 + 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 + -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 + 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 + 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 + -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 + 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 + 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 + -4.92380519E+00 5.20496220E+00 0.00000000E+00 +Num ILSW I 100 +ILSW I N= 100 + 0 0 0 0 0 0 + 0 0 0 0 0 -1 + 5 0 0 1 -1 0 + 0 0 0 0 1 0 + 1 1 0 0 0 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 -2000000000 1 0 0 0 + 0 0 4 52 0 0 + 0 0 0 0 0 0 + 0 0 0 3 0 1 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Num RLSW I 52 +RLSW R N= 52 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 +MxBond I 2 +NBond I N= 3 + 2 1 1 +IBond I N= 6 + 2 3 1 0 1 0 +RBond R N= 6 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 +Virial Ratio R 2.002273480157625E+00 +SCF Energy R -7.606244166577918E+01 +Total Energy R 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Gaussian Version C N= 2 +ES64L-G16RevC.01 diff --git a/tests/h2o_hf_ccpv5z_sph.fchk b/tests/h2o_hf_ccpv5z_sph.fchk new file mode 100644 index 00000000..254309f4 --- /dev/null +++ b/tests/h2o_hf_ccpv5z_sph.fchk @@ -0,0 +1,21392 @@ +0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable +Force RHF CC-pV5Z +Number of atoms I 3 +Info1-9 I N= 9 + 13 9 0 0 0 100 + 5 1 2 +Full Title C N= 5 +0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable +Route C N= 15 +#p hf/cc-pv5z 5d/7f force guess=read geom=check scf=(maxcycl +e=900,verytightlineq,xqc) integral=grid=ultrafine symmetry=N +one density=current pop=(cm5,hlygat,mbs,npa) output=wfx +Charge I 0 +Multiplicity I 1 +Number of electrons I 10 +Number of alpha electrons I 5 +Number of beta electrons I 5 +Number of basis functions I 201 +Number of independent functions I 201 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 3 + 8 1 1 +Nuclear charges R N= 3 + 8.00000000E+00 1.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 9 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 + 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 +Number of symbols in /Mol/ I 0 +Int Atom Types I N= 3 + 0 0 0 +Force Field I 0 +Atom Types C N= 3 + +MM charges R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 3 + 16 1 1 +Real atomic weights R N= 3 + 1.59949146E+01 1.00782504E+00 1.00782504E+00 +Atom fragment info I N= 3 + 0 0 0 +Atom residue num I N= 3 + 0 0 0 +Nuclear spins I N= 3 + 0 1 1 +Nuclear ZEff R N= 3 + -5.60000000E+00 -1.00000000E+00 -1.00000000E+00 +Nuclear ZNuc R N= 3 + 8.00000000E+00 1.00000000E+00 1.00000000E+00 +Nuclear QMom R N= 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 3 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 +MicOpt I N= 3 + -1 -1 -1 +Number of residues I 0 +Number of secondary structures I 0 +Number of contracted shells I 51 +Number of primitive shells I 74 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Highest angular momentum I 5 +Largest degree of contraction I 9 +Shell types I N= 51 + 0 0 0 0 0 0 + 1 1 1 1 1 -2 + -2 -2 -2 -3 -3 -3 + -4 -4 -5 0 0 0 + 0 0 1 1 1 1 + -2 -2 -2 -3 -3 -4 + 0 0 0 0 0 1 + 1 1 1 -2 -2 -2 + -3 -3 -4 +Number of primitives per shell I N= 51 + 9 7 1 1 1 1 + 4 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 4 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 4 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 +Shell to atom map I N= 51 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 2 2 2 + 2 2 2 2 2 2 + 2 2 2 2 2 2 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 +Primitive exponents R N= 74 + 1.64200000E+05 2.45900000E+04 5.59200000E+03 1.58200000E+03 5.16100000E+02 + 1.87200000E+02 7.39300000E+01 3.12200000E+01 1.38100000E+01 1.58200000E+03 + 5.16100000E+02 1.87200000E+02 7.39300000E+01 3.12200000E+01 1.38100000E+01 + 6.25600000E+00 2.77600000E+00 1.13800000E+00 4.60000000E-01 1.82900000E-01 + 1.95500000E+02 4.61600000E+01 1.45800000E+01 5.29600000E+00 2.09400000E+00 + 8.47100000E-01 3.36800000E-01 1.28500000E-01 5.87900000E+00 2.30700000E+00 + 9.05000000E-01 3.55000000E-01 4.01600000E+00 1.55400000E+00 6.01000000E-01 + 3.35000000E+00 1.18900000E+00 2.31900000E+00 4.02000000E+02 6.02400000E+01 + 1.37300000E+01 3.90500000E+00 1.28300000E+00 4.65500000E-01 1.81100000E-01 + 7.27900000E-02 4.51600000E+00 1.71200000E+00 6.49000000E-01 2.46000000E-01 + 2.95000000E+00 1.20600000E+00 4.93000000E-01 2.50600000E+00 8.75000000E-01 + 2.35800000E+00 4.02000000E+02 6.02400000E+01 1.37300000E+01 3.90500000E+00 + 1.28300000E+00 4.65500000E-01 1.81100000E-01 7.27900000E-02 4.51600000E+00 + 1.71200000E+00 6.49000000E-01 2.46000000E-01 2.95000000E+00 1.20600000E+00 + 4.93000000E-01 2.50600000E+00 8.75000000E-01 2.35800000E+00 +Contraction coefficients R N= 74 + 4.49112566E-05 3.61624169E-04 1.88339428E-03 7.88317089E-03 2.79922597E-02 + 8.37142246E-02 2.06350654E-01 3.76897488E-01 4.14901402E-01 -4.28453395E-05 + -2.71439680E-04 -2.95026082E-03 -1.63349789E-02 -8.52526950E-02 -2.93974897E-01 + -6.54266624E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.27445151E-03 5.04963483E-02 2.38934941E-01 7.88961016E-01 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.08810428E-03 3.94829597E-02 + 2.04271885E-01 8.18437075E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 5.08810428E-03 3.94829597E-02 2.04271885E-01 8.18437075E-01 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Coordinates of each shell R N= 153 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 + 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 + 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 + 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 + 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 + 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 + 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 + 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 -4.44734101E+00 + 3.39697999E+00 0.00000000E+00 -4.44734101E+00 3.39697999E+00 0.00000000E+00 + -4.44734101E+00 3.39697999E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 + 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 + 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 + -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 + 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 + 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 + -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 + 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 -2.58401495E+00 + 3.55136194E+00 0.00000000E+00 -2.58401495E+00 3.55136194E+00 0.00000000E+00 + -2.58401495E+00 3.55136194E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 + 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 + 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 + -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 + 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 + 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 + -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 + 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 -4.92380519E+00 + 5.20496220E+00 0.00000000E+00 -4.92380519E+00 5.20496220E+00 0.00000000E+00 + -4.92380519E+00 5.20496220E+00 0.00000000E+00 +Num ILSW I 100 +ILSW I N= 100 + 0 0 0 0 2 0 + 0 0 0 0 0 -1 + 5 0 0 0 2 0 + 0 0 0 0 1 0 + 1 1 0 0 0 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 -2000000000 1 0 0 0 + 0 0 4 52 0 0 + 0 0 0 0 0 0 + 0 0 0 3 0 1 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Num RLSW I 52 +RLSW R N= 52 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 +MxBond I 2 +NBond I N= 3 + 2 1 1 +IBond I N= 6 + 2 3 1 0 1 0 +RBond R N= 6 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 + 0.00000000E+00 +Virial Ratio R 2.002271383422203E+00 +SCF Energy R -7.606234845007903E+01 +Total Energy R -7.606234845007903E+01 +RMS Force R 3.269638259019157E-02 +RMS Density R 1.667553296843943E-09 +Job Status I 1 +Nuclear derivative order I 1 +External E-field R N= 35 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +IOpCl I 0 +IROHF I 0 +Alpha Orbital Energies R N= 201 + -2.05704642E+01 -1.33896664E+00 -6.91314702E-01 -5.86778343E-01 -5.08855254E-01 + 8.74078017E-02 1.34063581E-01 3.11406997E-01 3.41823239E-01 3.72488683E-01 + 3.95901806E-01 4.76231986E-01 4.83704570E-01 5.51268525E-01 5.81206754E-01 + 6.66845731E-01 7.48232755E-01 8.11531680E-01 8.49565340E-01 9.53839743E-01 + 1.00767552E+00 1.17457643E+00 1.19215111E+00 1.20882732E+00 1.28157394E+00 + 1.38885574E+00 1.47199436E+00 1.52248873E+00 1.59551207E+00 1.70589193E+00 + 1.72782353E+00 1.73161710E+00 1.84323547E+00 1.87997905E+00 1.89154544E+00 + 1.95884761E+00 1.98426826E+00 2.00602024E+00 2.08386826E+00 2.18009183E+00 + 2.20295811E+00 2.33047801E+00 2.49965171E+00 2.59567206E+00 2.67279691E+00 + 2.67516871E+00 2.88206166E+00 2.90478208E+00 2.95048358E+00 2.99841612E+00 + 3.12520849E+00 3.21407016E+00 3.23738040E+00 3.45661559E+00 3.52873711E+00 + 3.63241413E+00 3.68669694E+00 3.69831293E+00 3.82022448E+00 3.82156887E+00 + 3.98996229E+00 4.04295032E+00 4.15419926E+00 4.21969951E+00 4.34143586E+00 + 4.48268476E+00 4.66831457E+00 4.67022856E+00 4.67551090E+00 4.74095729E+00 + 4.77625740E+00 4.79840640E+00 4.84112969E+00 4.91528012E+00 4.97826737E+00 + 5.04848538E+00 5.09461328E+00 5.19481212E+00 5.29969177E+00 5.49617669E+00 + 5.55638318E+00 5.68550499E+00 5.76435892E+00 5.85586200E+00 5.97097503E+00 + 6.17459294E+00 6.36772356E+00 6.52421163E+00 6.60478086E+00 6.64847117E+00 + 6.90282759E+00 7.04632640E+00 7.08360761E+00 7.12556481E+00 7.18001392E+00 + 7.27093925E+00 7.35637243E+00 7.46996818E+00 7.54909215E+00 7.62517203E+00 + 7.63350033E+00 7.85195239E+00 7.94836449E+00 8.16489888E+00 8.17297052E+00 + 8.22517154E+00 8.58704264E+00 8.89539716E+00 9.30879784E+00 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Gaussian Version C N= 2 +ES64L-G16RevC.01 diff --git a/tests/test_contractions.py b/tests/test_contractions.py index 5d2448f7..0d446b06 100644 --- a/tests/test_contractions.py +++ b/tests/test_contractions.py @@ -215,7 +215,7 @@ def test_angmom_components_sph(): test._angmom = 0 assert test.angmom_components_sph == ("c0",) test._angmom = 1 - assert test.angmom_components_sph == ("s1", "c0", "c1") + assert test.angmom_components_sph == ("c1", "s1", "c0") test._angmom = 2 assert test.angmom_components_sph == ("s2", "s1", "c0", "c1", "c2") test._angmom = 3 diff --git a/tests/test_libcint.py b/tests/test_libcint.py index 84edee90..33fad629 100644 --- a/tests/test_libcint.py +++ b/tests/test_libcint.py @@ -1,6 +1,8 @@ """Test gbasis.integrals.libcint.""" import pytest +import os as os +import sys as sys import numpy as np import numpy.testing as npt @@ -14,9 +16,8 @@ from gbasis.integrals.overlap import overlap_integral from gbasis.integrals.point_charge import point_charge_integral -from gbasis.integrals.libcint import ELEMENTS, LIBCINT, CBasis - from gbasis.parsers import make_contractions, parse_nwchem +from gbasis.wrappers import from_iodata from utils import find_datafile @@ -57,12 +58,16 @@ pytest.param("moment", id="Moment"), ] - +@pytest.mark.skipif(sys.platform == "win32", reason="This test does not work on Windows") +@pytest.mark.skipif(os.path.exists(f"{os.path.dirname(os.path.abspath(__file__).split('tests')[0])}/build") == False, + reason="Libcint build not found") @pytest.mark.parametrize("integral", TEST_INTEGRALS) @pytest.mark.parametrize("coord_type", TEST_COORD_TYPES) @pytest.mark.parametrize("atsyms, atcoords", TEST_SYSTEMS) @pytest.mark.parametrize("basis", TEST_BASIS_SETS) def test_integral(basis, atsyms, atcoords, coord_type, integral): + from gbasis.integrals.libcint import ELEMENTS, LIBCINT, CBasis + r""" Test gbasis.integrals.libcint.CBasis integrals against the GBasis Python integrals. @@ -156,3 +161,114 @@ def test_integral(basis, atsyms, atcoords, coord_type, integral): raise ValueError("Invalid integral name '{integral}' passed") npt.assert_allclose(lc_int, py_int, atol=atol, rtol=rtol) + + + +TEST_SYSTEMS_IODATA = [ + pytest.param("h2o_hf_ccpv5z_cart.fchk", ["O", "H", "H"], "Cartesian", id="h2o_cart"), + pytest.param("h2o_hf_ccpv5z_sph.fchk", ["O", "H", "H"], "Spherical", id="h2o_sph"), + ] + +TEST_INTEGRALS_IODATA = [ + pytest.param("overlap", id="Overlap"), + pytest.param("kinetic_energy", id="KineticEnergy"), + pytest.param("nuclear_attraction", id="NuclearAttraction"), + pytest.param("momentum", id="Momentum"), + pytest.param("angular_momentum", id="AngularMomentum"), + pytest.param("electron_repulsion", marks=pytest.mark.skip(reason='TOO SLOW'), id="ElectronRepulsion"), + pytest.param("point_charge", id="PointCharge"), + pytest.param("moment", id="Moment"), +] +@pytest.mark.skipif(sys.platform == "win32", reason="This test does not work on Windows") +@pytest.mark.skipif(os.path.exists(f"{os.path.dirname(os.path.abspath(__file__).split('tests')[0])}/build") == False, + reason="Libcint build not found") +@pytest.mark.parametrize("fname, elements, coord_type", TEST_SYSTEMS_IODATA) +@pytest.mark.parametrize("integral", TEST_INTEGRALS_IODATA) +def test_integral_iodata(fname, elements, coord_type, integral): + pytest.importorskip("iodata") + from iodata import load_one + from gbasis.integrals.libcint import ELEMENTS, LIBCINT, CBasis + + atol, rtol = 1e-4, 1e-4 + + mol=load_one(find_datafile(fname)) + py_basis=from_iodata(mol) + + lc_basis = CBasis(py_basis, elements, mol.atcoords, coord_type=coord_type) + + if integral == "overlap": + py_int = overlap_integral(py_basis) + npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn)) + lc_int = lc_basis.overlap() + npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn)) + + elif integral == "kinetic_energy": + py_int = kinetic_energy_integral(py_basis) + npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn)) + lc_int = lc_basis.kinetic_energy() + npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn)) + + elif integral == "nuclear_attraction": + py_int = nuclear_electron_attraction_integral(py_basis, mol.atcoords, mol.atnums) + npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn)) + lc_int = lc_basis.nuclear_attraction() + npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn)) + + elif integral == "angular_momentum": + # py_int = angular_momentum_integral(py_basis) + # npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, 3)) + with pytest.raises(NotImplementedError): + lc_int = lc_basis.angular_momentum(origin=np.zeros(3)) + # npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, 3)) + return + + elif integral == "momentum": + py_int = momentum_integral(py_basis) + npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, 3)) + lc_int = lc_basis.momentum(origin=np.zeros(3)) + npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, 3)) + + elif integral == "electron_repulsion": + py_int = electron_repulsion_integral(py_basis) + npt.assert_array_equal( + py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, lc_basis.nbfn, lc_basis.nbfn) + ) + lc_int = lc_basis.electron_repulsion() + npt.assert_array_equal( + lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, lc_basis.nbfn, lc_basis.nbfn) + ) + + elif integral == "point_charge": + charge_coords = np.asarray([[2.0, 2.0, 2.0], [-3.0, -3.0, -3.0], [-1.0, 2.0, -3.0]]) + charges = np.asarray([1.0, 0.666, -3.1415926]) + for i in range(1, len(charges) + 1): + py_int = point_charge_integral(py_basis, charge_coords[:i], charges[:i]) + npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, i)) + lc_int = lc_basis.point_charge(charge_coords[:i], charges[:i]) + npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, i)) + + elif integral == "moment": + origin = np.zeros(3) + orders = np.asarray( + [ + [0, 0, 0], + [1, 0, 0], + [0, 1, 0], + [0, 0, 1], + [2, 0, 0], + [0, 2, 0], + [0, 0, 2], + [1, 1, 0], + [1, 0, 1], + [0, 1, 1], + ] + ) + py_int = moment_integral(py_basis, origin, orders) + npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, len(orders))) + lc_int = lc_basis.moment(orders, origin=origin) + npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, len(orders))) + + else: + raise ValueError("Invalid integral name '{integral}' passed") + + npt.assert_allclose(lc_int, py_int, atol=atol, rtol=rtol) diff --git a/tools/install_libcint.sh b/tools/install_libcint.sh index 0653be27..0cc090da 100755 --- a/tools/install_libcint.sh +++ b/tools/install_libcint.sh @@ -47,7 +47,6 @@ trap cleanup EXIT lc_cmake_opts= lc_cmake_opts+=' -DWITH_FORTRAN=0' lc_cmake_opts+=' -DWITH_CINT2_INTERFACE=0' -lc_cmake_opts+=' -DPYPZPX=1' lc_cmake_opts+=' -DWITH_RANGE_COULOMB=1' # Ensure build directory exists and enter it