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SebWouters / CheMPS2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
GNU General Public License v2.0
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Suggestion: orbital ordering #57

Closed quanp closed 7 years ago

quanp commented 7 years ago

Hi Sebastian,

At this point, users rely on the Fiedler ordering in CheMPS2. It will be nice if there is an option for users to choose their own ordering, for e.g. ORDER = 0, 1, 3, 2, 4, etc.

Best regards, Quan

SebWouters commented 7 years ago

Hi @quanp,

You are right. Let me take a look at it.

Seb