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commit 761cba649d58e2d2f24c0a1e2fdad917b5929679
Author: Martti Louhivuori <martti.louhivuori@csc.fi>
Date: Thu May 18 10:56:07 2017 +0300
Remove obsolete error calculation from DIIS step
diff --git a/gpaw/eigensolvers/rmmdiis.py b/gpaw/eigensolvers/rmmdiis.py
index 7d60553..d182713 100644
--- a/gpaw/eigensolvers/rmmdiis.py
+++ b/gpaw/eigensolvers/rmmdiis.py
@@ -299,23 +299,6 @@ class RMMDIIS(Eigensolver):
P_axi, kpt.eps_n[n_x], R_xG, n_x,
calculate_change=True)
self.timer.stop('Calculate residuals')
- self.timer.start('Calculate errors')
- errors_new_x = np.zeros(B)
- # errors_x[:] = 0.0
- for n in range(n1, n2):
- if kpt.f_n is None:
- weight = kpt.weight
- else:
- weight = kpt.f_n[n]
- if self.nbands_converge != 'occupied':
- if wfs.bd.global_index(n) < self.nbands_converge:
- weight = kpt.weight
- else:
- weight = 0.0
- errors_new_x[n-n1] += weight * integrate(R_xG[n - n1],
- R_xG[n - n1])
- comm.sum(errors_x)
- self.timer.stop('Calculate errors')
self.timer.stop('DIIS step')
# Final trial step