libint2 compiler broken on windows

[loriab]

To be clear: Linux-generated Libint2 library source compiled and run on Windows (or Linux or Mac) works fine. This issue is about Windows-generated Libint2 library source compiled and run on Windows (or Linux).

The libint2 compiler generates faulty library code when compiler is built and run on windows. A few characteristics:

• correct number of sources files and identical header contents (copied and generated)
• some library tests pass, some tests fail

  
  The following tests passed:
  libint2/eritest/build
  libint2/eritest/run2
  libint2/unit/build
  libint2/hf/build
  libint2/hf++/build
  libint2/fortran_example/build
  libint2/fortran_example/run
  libint2/fortran_test/build
  libint2/fortran_test/run

64% tests passed, 5 tests failed out of 14

Total Test time (real) = 281.11 sec

The following tests FAILED: 2 - libint2/eritest/run0 (Failed) 3 - libint2/eritest/run1 (Failed) 6 - libint2/unit/run (Failed) 8 - libint2/hf/run (Failed) 10 - libint2/hf++/run (Failed)

* eri subtests with sum(am) < 3 pass

2: Test command: /psi/gits/libint2-efv/tarballs/genWbldL/build-103/tests/eritest-libint2 "0" "2" 2: Test timeout computed to be: 10000000 2: Testing (ss|ss) : ok 2: Testing (ss|ps) : ok 2: Testing (ss|pp) : ok 2: Testing (ss|ds) : ok 2: Testing (ss|dp) : Elem 0 di= 0 v=0 : ref = 17.0323 libint = 4.11286 relabs_error = 0.758525 abs_error = 12.9194 2: Elem 10 di= 0 v=0 : ref = -5.11289 libint = 3.81277 relabs_error = 1.74572 abs_error = 8.92566 2: Elem 17 di= 0 v=0 : ref = -4.99392 libint = 14.3628 relabs_error = 3.87606 abs_error = 19.3567 2: failed 2: Testing (ss|dd) : Elem 0 di= 0 v=0 : ref = 11.2114 libint = 9.69592 relabs_error = 0.13517 abs_error = 1.51543

* in test 8, the Kinetic energy matrix is wrong by a factor of 2

8: Overlap Integrals: OK 8: Kinetic-Energy Integrals: 2x too big 8: 58.0064 -0.336022 0 3.20409e-17 0 -0.0168328 -0.0168328 8: -0.336022 1.61626 0 -1.55656e-17 0 0.141035 0.141035 8: 0 0 2.02298 0 0 0.155231 -0.155231 8: 3.20409e-17 -1.55656e-17 0 2.02298 0 0.12128 0.12128 8: 0 0 0 0 2.02298 0 0 8: -0.0168328 0.141035 0.155231 0.12128 0 1.52006 -0.00795947 8: -0.0168328 0.141035 -0.155231 0.12128 0 -0.00795947 1.52006 8: 8: Nuclear Attraction Integrals: OK

* one can see the same errors whether Windows-generated library source is built on Windows or Linux
* kinetic ints source files have different numbers of flops and missing lines

grep flops L/src/_kinetic_D_P_prereq.cc
/* Number of flops = 334 / grep flops W/src/_kinetic_D_P_prereq.cc
/* Number of flops = 331 / grep inteval L/src/_kinetic_D_P_prereq.cc | grep alpha fp93 = 5.0000000000000000e-01 inteval->two_alpha0_bra[vi]; fp92 = fp93 inteval->two_alpha0_ket[vi]; fp90 = 1.0000000000000000e+00 inteval->two_alpha0_ket[vi]; fp79 = 5.0000000000000000e-01 inteval->two_alpha0_ket[vi]; grep inteval W/src/_kinetic_D_P_prereq.cc | grep alpha fp92 = 5.0000000000000000e-01 inteval->two_alpha0_bra[vi]; fp89 = 1.0000000000000000e+00 inteval->two_alpha0_ket[vi]; fp91 = fp92 * inteval->two_alpha0_ket[vi];

Granted, fixing this isn't high priority, since, afaik, (number of ppl wanting ERI) (fraction of those building the library) (fraction of those needing to generate the library from compiler src) * (fraction of those needing to do it on Windows) = 0. So this issue is for the record, and in case a solution is apparent to EFV. If anyone wants to play with Windows generated library source tarballs, they are downloadable from the GH Actions tab run for #233 (diff -Z for comparison against linux, or run the src through dos2unix).