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Anderson-Mixing Variable Cell Implemented #14

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merged 2 commits into from
Jun 3, 2018

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akasharora123
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  • Anderson-mixing variable cell implemented: Only iterate module is changed.
  • I/O module is modified to print 40 characters long comments, specifically, "max (SCF + 100xStress) residuals" during iterations on screen.
  • Error calculation step is changed in the AM iteration. The earlier version of the code for AM used to calculate error only for the systems having only 2 and 3 different monomer types. Now the error is generalized by taking the maximum of the whole residual array, which is a three-dimensional array of size N_hist x (residuals of one monomer) x N_monomers.

…play 40 char long comments during iterations.
… of monomer types (Earlier code was calculating only for systems have 2 and 3 different monomer types
@dmorse dmorse merged commit 1c99e7c into dmorse:master Jun 3, 2018
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2 participants