From 1db849ee5ffd4c36f9159ac058689f44c3d13398 Mon Sep 17 00:00:00 2001 From: Fabien Bruneval Date: Thu, 15 Dec 2022 05:31:58 +0100 Subject: libcint: Fix +coulomb_erf and add +pypzpx (#34524) --- var/spack/repos/builtin/packages/libcint/package.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/var/spack/repos/builtin/packages/libcint/package.py b/var/spack/repos/builtin/packages/libcint/package.py index e01023d9bc..f5f7f8dd42 100644 --- a/var/spack/repos/builtin/packages/libcint/package.py +++ b/var/spack/repos/builtin/packages/libcint/package.py @@ -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), -- cgit v1.2.3-70-g09d2