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 -3.01067446615060 6He+-noconstraint.inp 1 2e-13 -2.05007934458372 7H-noconstraint.inp 1 4e-13 -0.45734465780293 8# These tests use different constraint formalisms so their value differs (see outputted charges) 9HeH-cdft-1.inp 71 3e-11 1.200733561958 10HeH-cdft-2.inp 71 2e-11 1.599542796623 11HeH-cdft-3.inp 71 3e-11 1.415849431280 12HeH-cdft-4.inp 71 1e-11 1.707100731284 13# Fragment based spin constraint (value is 0 because rho_alpha-rho_beta=0 in ground state) 14HeH-cdft-9.inp 71 2e-11 0.000000000000 15# These tests give identical value of atomic forces (there is some numerical noise when the number of mpiranks is varied) 16HeH-cdft-5.inp 72 3e-09 0.1451730892728 17HeH-cdft-6.inp 72 3e-09 0.1451730892732 18HeH-cdft-7.inp 72 3e-09 0.1451730892732 19# Two constraints: charge difference + spin constraint 20HeH-cdft-8.inp 71 3e-11 1.415849431280 21# Two fragment based spin constraints 22HeH-cdft-10.inp 71 2e-11 -0.000000000000 23#EOF 24