zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

libint (package): add tuning options for MOLGW (#17329)

Browse Source
This commit is contained in:
Fabien Bruneval 2020-07-17 21:10:05 +02:00 committed by GitHub
parent dc18b3e3d4
commit bbbf0466dc
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 23 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

23
var/spack/repos/builtin/packages/libint/package.py
View File

@ -13,6 +13,10 @@
'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 @@ def configure_args(self):
'--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