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libcint: Fix +coulomb_erf and add +pypzpx (#34524)

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This commit is contained in:
Fabien Bruneval
2022-12-15 05:31:58 +01:00
committed by GitHub
parent 2f82b213df
commit 1db849ee5f
1 changed files with 7 additions and 1 deletions
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8
var/spack/repos/builtin/packages/libcint/package.py
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@@ -34,6 +34,11 @@ class Libcint(CMakePackage):
variant( variant(
"coulomb_erf", default=True, description="Enable attenuated coulomb operator integrals." "coulomb_erf", default=True, description="Enable attenuated coulomb operator integrals."
) )
variant(
"pypzpx",
default=False,
description="Enforce PYPZPX ordering of p-orbitals " "instead of PXPYPZ.",
)
variant("test", default=False, description="Build test programs") variant("test", default=False, description="Build test programs")
variant("shared", default=True, description="Build the shared library") variant("shared", default=True, description="Build the shared library")
@@ -54,7 +59,8 @@ class Libcint(CMakePackage):
def cmake_args(self): def cmake_args(self):
spec = self.spec spec = self.spec
args = [ args = [
"-DWITH_COULOMB_ERF=" + str("+coulomb_erf" in spec), "-DWITH_RANGE_COULOMB=" + str("+coulomb_erf" in spec),
"-DPYPZPX=" + str("+pypzpx" in spec),
"-DWITH_F12=" + str("+f12" in spec), "-DWITH_F12=" + str("+f12" in spec),
"-DBUILD_SHARED_LIBS=" + str("+shared" in spec), "-DBUILD_SHARED_LIBS=" + str("+shared" in spec),
"-DENABLE_TEST=" + str("+test" in spec), "-DENABLE_TEST=" + str("+test" in spec),