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LIBINT2_MAX_AM_default2 definition #149

merged 1 commit into from Oct 4, 2019


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commented Oct 3, 2019

In linking against libint2 built with derivatives, Psi4 folks have noticed errors like the below

/home/psilocaluser/gits/hrw-quaternary/objdir_dev10_gcc4/stage/include/libint2/engine.impl.h: In member function 'void libint2::Engine::_initialize()':
/home/psilocaluser/gits/hrw-quaternary/objdir_dev10_gcc4/stage/include/libint2/engine.impl.h:627:3: error: 'LIBINT2_MAX_AM_default1' was not declared in this scope
/home/psilocaluser/gits/hrw-quaternary/objdir_dev10_gcc4/stage/include/libint2/engine.impl.h:627:3: note: suggested alternative: 'LIBINT2_MAX_AM_default'

We've been patching them up and proceeding (step (5) of psi4/psi4#1721 (comment)). This is an attempt at a more permanent solution. It does write the extra defines to libint2_params.h, but maybe it's doing untold harm somewhere else. And the fact that it's using the max ERI deriv level instead of the max of all integrals classes is admittedly bad.

#ifndef LIBINT2_MAX_AM_default					#ifndef LIBINT2_MAX_AM_default
# define LIBINT2_MAX_AM_default 4				# define LIBINT2_MAX_AM_default 4
#endif								#endif

							      >	#ifndef LIBINT2_MAX_AM_default1
							      >	# define LIBINT2_MAX_AM_default1 4
							      >	#endif
							      >	#ifndef LIBINT2_MAX_AM_default2
							      >	# define LIBINT2_MAX_AM_default2 4
							      >	#endif
#ifndef LIBINT2_MAX_AM_overlap					#ifndef LIBINT2_MAX_AM_overlap
# define LIBINT2_MAX_AM_overlap 4				# define LIBINT2_MAX_AM_overlap 4
#endif								#endif

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commented Oct 4, 2019

Thanks for handling this, @loriab. My solution was inspired by this section of code in the Fortran interface - if you don't like the idea of dumping the max value in there, perhaps it could just be assigned to whatever the non-derivative integrals have instead?

evaleev approved these changes Oct 4, 2019
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this is correct, thank you!

@evaleev evaleev merged commit 7388436 into evaleev:master Oct 4, 2019
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@loriab loriab deleted the loriab:patch-1 branch Oct 4, 2019
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