1# runs are executed in the same order as in this file 2# the second field tells which test should be run in order to compare with the last available output 3# see regtest/TEST_FILES 4# 5HeH-noconstraint.inp 1 2e-13 -3.01067446615063 6# These tests use different optimizers for the CDFT constraint 7# Newton: test different finite different schemes 8HeH-cdft-newton-fd1backward.inp 1 9e-04 -2.80114428543899 9HeH-cdft-newton-fd2.inp 1 9e-04 -2.71354237564800 10HeH-cdft-newton-fd1central.inp 1 3e-04 -2.76375295298293 11# Newton: use backtracking line search 12HeH-cdft-newton-ls-fd2backward.inp 1 2e-03 -2.44853002459689 13# Use restart for inverse Jacobian 14HeH-cdft-newton-fd1backward-restjacobian.inp 1 9e-04 -2.80098856516107 15# Continue line search as long as constraint gradient norm decreases 16HeH-cdft-newton-contls-fd2backward.inp 1 2e-03 -2.43211811596821 17#EOF 18