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SCF: not sure about max_attempts
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loriab committed Aug 2, 2018
1 parent 0aa1dde commit 2bb266d
Showing 1 changed file with 10 additions and 12 deletions.
22 changes: 10 additions & 12 deletions psi4/driver/procrouting/scf_proc/scf_iterator.py
Expand Up @@ -455,18 +455,16 @@ def scf_finalize_energy(self):

energy = self.get_energies("Total Energy")

fail_on_maxiter = core.get_option("SCF", "FAIL_ON_MAXITER")
if converged or not fail_on_maxiter:

if print_lvl > 0:
self.print_orbitals()

if converged:
core.print_out(" Energy converged.\n\n")
else:
core.print_out(" Energy did not converge, but proceeding anyway.\n\n")

prefix = "DF-" if is_dfjk else ''
# fail_on_maxiter = core.get_option("SCF", "FAIL_ON_MAXITER")
# if converged or not fail_on_maxiter:
#
# if print_lvl > 0:
# self.print_orbitals()
#
# if converged:
# core.print_out(" Energy converged.\n\n")
# else:
# core.print_out(" Energy did not converge, but proceeding anyway.\n\n")

if core.get_option('SCF', 'PRINT') > 0:
self.print_orbitals()
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