Open benczaja opened 1 year ago
I can "get around" the 2-e 3-c integrals permute deriv_order=1
test with the following patch:
diff -W 152 -Nru libint-2.7.2-orig/tests/unit/test-permute.cc libint-2.7.2/tests/unit/test-permute.cc
--- libint-2.7.2-orig/tests/unit/test-permute.cc 2022-06-20 07:51:55.000000000 +0200
+++ libint-2.7.2/tests/unit/test-permute.cc 2022-08-17 11:29:30.415136451 +0200
@@ -539,9 +539,9 @@
SECTION( "deriv_order=0" ) {
validate3<0>(obs, dfbs, atoms);
} // section
- SECTION( "deriv_order=1" ) {
- validate3<1>(obs, dfbs, atoms);
- } // section
+ // SECTION( "deriv_order=1" ) {
+ // validate3<1>(obs, dfbs, atoms);
+ // } // section
SECTION( "deriv_order=2" ) {
validate3<2>(obs, dfbs, atoms);
} // section
But I would like to check with you if this is ok to implement??
When building Libint 2.7.2 with GCC-11.3.0 I am getting a failure with the test-permute. I am compiling/testing on a AMD EPYC 7H12 64-Core Processor with Red Hat Enterprise Linux 8.4.
The test output: