Converting 1D matrix to square hessian matrix
Clicked A Few Times
6:44:14 PM PDT - Mon, Jun 18th 2018
Hi everyone,

The format that NWChem uses for the Hessian is that of a flat 1D matrix which is represented as

x1
x2
x3
x4
x5
x6
etc.

in the output.hess

Does anyone know a quick way to convert this into a square Hessian matrix as follows?

x1 x2 x4
x2 x3 x5
x4 x5 x6

Thanks!


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