# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
# ENERGY : LS + KG embed (GGA) + Harris (Diag)
H2_H2O-xcLLP_ec.inp                                   11      1e-08                 -18.1323810074
# ENERGY : LS + KG embed + Harris (Diag)
H2_H2O_ec.inp                                         11      1e-10                 -18.4641086282
# ENERGY : LS + KG embed + Harris (Diag) primitive basis
H2_H2O_ecprim.inp                                     11      1e-10                 -18.4071025433
# ENERGY : LS + KG embed + Harris (Diag) MAO basis
2H2O_ecmao.inp                                        11      1e-10                 -34.0838901711
# ENERGY : LS + KG embed + Harris (Diag) MAO basis options
2H2O_ecmao2.inp                                       11      1e-08                 -34.4437114917
# ENERGY : LS + KG embed + Harris (Diag) dipole 
HF_ec_dipole.inp                                      11      1e-08                 -24.8917060368
# ENERGY : LS + KG embed + Harris (Diag) dipole 
HF_ec_voronoi.inp                                     11      1e-08                 -24.8917060368
# ENERGY : LS + KG embed + Harris (Diag) molecular dipole 
HF2_ec_voronoi.inp                                    11      1e-08                 -49.7897161711
# ENERGY : LS + KG embed + Harris (Diag) efield 
HF_ec_field.inp                                       11      1e-08                 -24.8908706031
# ENERGY: Test Harris functional solvers 
# TRS4
H2O_ec_trs4.inp                                       11      1e-08            -17.296853080783347
# TC2 
N2_ec_tc2.inp                                         11      1e-08            -19.814762143139120   
# Sign - Proot sign method and S-Sqrt method
H2O_ec_sign.inp                                       11      1e-06            -17.296853984563839
# OTDiag with ground-state density as initial guess 
H2O_ec_otdiag_gs.inp                                  11      1e-08            -17.215533866999245
# OTDiag with atomic block diagonal density matrix
H2O_ec_otdiag_atomic.inp                              11      1e-08            -17.262953794245810
#
# FORCES: KS + Harris (Diag) + MO solver
N2_ec.inp                                             11      1e-08                 -19.9088452474
# FORCES: KS + Harris (Diag) + MO solver
H2O_ec.inp                                            11      1e-08                 -17.2629537942
# FORCES KS + KG embed + Harris (TRS4) + AO solver
H2_H2O_KSKGeH_AO_grad.inp                             72      1E-06                     0.01991310 
# FORCES KS + KG embed + Harris (TRS4) + MO solver
H2_H2O_KSKGeH_MO_grad.inp                             72      1E-06                     0.02066929 
# FORCES KS + KG atomic + Harris (TRS4) + AO solver
H2_H2O_LSKGaH_AO_grad.inp                             72      1E-06                     0.24253827
# FORCES KS + KG atomic + Harris (TRS4) + MO solver
H2_H2O_LSKGaH_MO_grad.inp                             72      1E-06                     0.24256217
#
# STRESS: KS + KG embed  + Harris (TRS4) + AO solver
H2_H2O_KSKGeH_AO_an.inp                               31      1e-05              1.95042985060E+02
# STRESS: KS + KG embed  + Harris (TRS4) + MO solver
H2_H2O_KSKGeH_MO_an.inp                               31      1e-05             -9.06100773653E-01
# STRESS: LS + KG atomic + Harris (TRS4) + AO solver
H2_H2O_LSKGaH_AO_an.inp                               31      1e-05              1.49007996537E+02
# STRESS: LS + KG atomic + Harris (TRS4) + MO solver
H2_H2O_LSKGaH_MO_an.inp                               31      1e-05              1.49107834133E+02
# STRESS: KS + Harris (Diag) + MO solver
H2O_KSH_MO_an.inp                                     31      1e-05              4.50118137345E+01
# STRESS: KS + Harris (Diag) + MO solver - Diagonal numerical
H2O_KSH_AO_numdiag.inp                                31      1e-05             -2.41849782017E+00
#
N2_ec-hfx.inp                                         11      1e-10                 -19.8158435718
N2_ec-hfx-admm.inp                                    11      1e-10                 -19.8434174973
#
harris.inp                                             0
#EOF
