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ValeevGroup / mpqc

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
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command line option -mpqc3 in pt2r12 program #15

Closed pchong90 closed 10 years ago

pchong90 commented 10 years ago

add command line option -mpqc3 to pt2r12 program, it's used to control if use MPQC3 new feature, the default is false.

MPQC3 new feature in pt2r12 only works if MPQC is compiled with TA

tested with MPQC(libint) and MPQC(libint,TA)