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Test MINP_Ethanol_LCCSD-in-LMP2_STO-3G_amul fails on x86_64

  • i.s.ger
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3 months 3 weeks ago #1464 by i.s.ger
Test MINP_Ethanol_LCCSD-in-LMP2_STO-3G_amul fails on x86_64 was created by i.s.ger
Hello!

Test MINP_Ethanol_LCCSD-in-LMP2_STO-3G_amul passes on x86_64 (any compiler, any BLAS lib), while builds on AArch64 produce another answer (again, any compiler). The proper answer should be `test=-152.275478789651`.

The fix is the following:
    alpha = 0.0_8
in ccsd_dfdirect.f

Then, the resulting value is changing on x86_64 arch to replaced value and becames the same as on AArch64. 

Best regards,
Igor

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