libcint: Fix +coulomb_erf and add +pypzpx (#34524)
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@ -34,6 +34,11 @@ class Libcint(CMakePackage):
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variant(
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"coulomb_erf", default=True, description="Enable attenuated coulomb operator integrals."
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)
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variant(
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"pypzpx",
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default=False,
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description="Enforce PYPZPX ordering of p-orbitals " "instead of PXPYPZ.",
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)
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variant("test", default=False, description="Build test programs")
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variant("shared", default=True, description="Build the shared library")
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@ -54,7 +59,8 @@ class Libcint(CMakePackage):
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def cmake_args(self):
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spec = self.spec
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args = [
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"-DWITH_COULOMB_ERF=" + str("+coulomb_erf" in spec),
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"-DWITH_RANGE_COULOMB=" + str("+coulomb_erf" in spec),
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"-DPYPZPX=" + str("+pypzpx" in spec),
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"-DWITH_F12=" + str("+f12" in spec),
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"-DBUILD_SHARED_LIBS=" + str("+shared" in spec),
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"-DENABLE_TEST=" + str("+test" in spec),
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