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authorFabien Bruneval <bruneval@users.noreply.github.com>2020-07-17 21:10:05 +0200
committerGitHub <noreply@github.com>2020-07-17 12:10:05 -0700
commitbbbf0466dcd315d3b3cdef9a620ac186ec9e57ca (patch)
tree1056909db02b10a3cbff46df3c94e1e77438457a
parentdc18b3e3d4384042a5995a8902482781639de614 (diff)
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libint (package): add tuning options for MOLGW (#17329)
-rw-r--r--var/spack/repos/builtin/packages/libint/package.py23
1 files changed, 23 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/libint/package.py b/var/spack/repos/builtin/packages/libint/package.py
index 27fdc3b41d..38cd2f677c 100644
--- a/var/spack/repos/builtin/packages/libint/package.py
+++ b/var/spack/repos/builtin/packages/libint/package.py
@@ -13,6 +13,10 @@ TUNE_VARIANTS = (
'cp2k-lmax-5',
'cp2k-lmax-6',
'cp2k-lmax-7',
+ 'molgw-lmax-4',
+ 'molgw-lmax-5',
+ 'molgw-lmax-6',
+ 'molgw-lmax-7',
)
@@ -136,6 +140,25 @@ class Libint(AutotoolsPackage):
'--enable-generic-code',
'--disable-unrolling',
]
+ if tune_value.startswith('molgw'):
+ lmax = int(tune_value.split('-lmax-')[1])
+ config_args += [
+ '--enable-1body=1',
+ '--enable-eri=0',
+ '--enable-eri2=0',
+ '--enable-eri3=0',
+ '--with-multipole-max-order=0',
+ '--with-max-am={0}'.format(lmax),
+ '--with-eri-max-am={0}'.format(lmax),
+ '--with-eri2-max-am={0}'.format(lmax),
+ '--with-eri3-max-am={0}'.format(lmax),
+ '--with-opt-am=2',
+ '--enable-contracted-ints',
+ # keep code-size at an acceptable limit,
+ # cf. https://github.com/evaleev/libint/wiki#program-specific-notes:
+ '--enable-generic-code',
+ '--disable-unrolling',
+ ]
return config_args