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

This commit is contained in:
Fabien Bruneval 2022-12-15 05:31:58 +01:00 committed by GitHub
parent 2f82b213df
commit 1db849ee5f
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23

View File

@ -34,6 +34,11 @@ class Libcint(CMakePackage):
variant(
"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("shared", default=True, description="Build the shared library")
@ -54,7 +59,8 @@ class Libcint(CMakePackage):
def cmake_args(self):
spec = self.spec
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),
"-DBUILD_SHARED_LIBS=" + str("+shared" in spec),
"-DENABLE_TEST=" + str("+test" in spec),