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https://github.com/LCPQ/quantum_package
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Repaired Travis
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@ -13,6 +13,7 @@ FCFLAGS+= -ip
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FCFLAGS+= -opt-prefetch
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FCFLAGS+= -opt-prefetch
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FCFLAGS+= -ftz
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FCFLAGS+= -ftz
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MKL=-mkl=parallel
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MKL=-mkl=parallel
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NINJA=ninja
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ifeq ($(PROFILE),1)
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ifeq ($(PROFILE),1)
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FC += -p -g
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FC += -p -g
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@ -169,7 +169,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
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ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
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ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
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ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
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ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
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ref_energy["vdz"]["HBO"] = Energy(None, -19.11982530413317)
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ref_energy["vdz"]["HBO"] = Energy(None, -19.119821904)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# G l o b a l _ v a r i a b l e #
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# G l o b a l _ v a r i a b l e #
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