Fixing IPEA-xTB

[haneug]

This simple change fixes IPEA-xTB. I only tested it sporadically so I can't ensure if this does not break anything else. Maybe we wait a little while with merging as I keep testing this change.

[codecov]

Codecov Report

Merging #399 (d2b86ea) into master (af6e157) will increase coverage by 0.09%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #399      +/-   ##
==========================================
+ Coverage   40.46%   40.56%   +0.09%     
==========================================
  Files         301      301              
  Lines       50769    50799      +30     
==========================================
+ Hits        20545    20606      +61     
+ Misses      30224    30193      -31     

Impacted Files	Coverage Δ
TESTSUITE/gfn1.f90	100.00% <100.00%> (ø)
TESTSUITE/tests_peeq.f90	94.11% <100.00%> (+0.04%)	⬆️
src/type/basisset.f90	98.41% <100.00%> (ø)
src/xtb/gfn1.f90	100.00% <0.00%> (+1.47%)	⬆️
src/xtb/basisset.f90	81.00% <0.00%> (+10.39%)	⬆️

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[awvwgk]

I created a unit test with your indole example from the issue. In case you build and run the test outside of the testsuite:

./build_oneapi/TESTSUITE/xtb_test gfn1 ipea
...
normal termination of test

everything works fine, but if you run it inside the testsuite it will fail due to _MALLOC_PERTURB with:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
libifcore.so.5     00007FF95ECADD29  for__signal_handl     Unknown  Unknown
libpthread-2.32.s  00007FF95E1B00F0  Unknown               Unknown  Unknown
xtb_test           00000000007C006D  xtb_type_wavefunc          58  wavefunction.f90
xtb_test           0000000000737959  xtb_main_setup_mp         293  setup.f90
xtb_test           0000000000516F5E  test_ipea_indole_         796  gfn1.f90
xtb_test           0000000000581967  MAIN__                     93  tests_peeq.f90
xtb_test           0000000000408122  Unknown               Unknown  Unknown
libc-2.32.so       00007FF95DFFB152  __libc_start_main     Unknown  Unknown
xtb_test           000000000040802E  Unknown               Unknown  Unknown

[haneug]

Thank you for creating this test. I think that the reason for the segmentation fault could be that the parameter file 'param_ipea-xtb.txt' is present when you call the test outside the testsuite, but when you test inside the testsuite it is missing and you have no parameters. I will look into this.

[awvwgk]

You are right, we have to search for the parameter file rather than relying on the default here.

[awvwgk]

This should take care of the parameter file issue.