diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F index 0e8f070197..7a2facfa7c 100644 --- a/src/cp_control_utils.F +++ b/src/cp_control_utils.F @@ -257,13 +257,6 @@ CONTAINS CALL section_vals_val_get(dft_section, "AUXILIARY_DENSITY_MATRIX_METHOD%EXCH_SCALING_MODEL", i_val=method_id) dft_control%admm_control%scaling_model = method_id CASE (admm1_type) - ! METHOD BASIS_PROJECTION - ! ADMM_PURIFICATION_METHOD NONE - ! EXCH_SCALING_MODEL NONE - dft_control%admm_control%purification_method = do_admm_purify_none - dft_control%admm_control%method = do_admm_basis_projection - dft_control%admm_control%scaling_model = do_admm_exch_scaling_none - CASE (admm2_type) ! METHOD BASIS_PROJECTION ! ADMM_PURIFICATION_METHOD choose ! EXCH_SCALING_MODEL NONE @@ -271,6 +264,13 @@ CONTAINS dft_control%admm_control%purification_method = method_id dft_control%admm_control%method = do_admm_basis_projection dft_control%admm_control%scaling_model = do_admm_exch_scaling_none + CASE (admm2_type) + ! METHOD BASIS_PROJECTION + ! ADMM_PURIFICATION_METHOD NONE + ! EXCH_SCALING_MODEL NONE + dft_control%admm_control%purification_method = do_admm_purify_none + dft_control%admm_control%method = do_admm_basis_projection + dft_control%admm_control%scaling_model = do_admm_exch_scaling_none CASE (admms_type) ! ADMM_PURIFICATION_METHOD NONE ! METHOD CHARGE_CONSTRAINED_PROJECTION diff --git a/tests/QS/regtest-admm-type/H2O-ADMM1.inp b/tests/QS/regtest-admm-type/H2O-ADMM1.inp index 145c3d56f0..151865e48e 100644 --- a/tests/QS/regtest-admm-type/H2O-ADMM1.inp +++ b/tests/QS/regtest-admm-type/H2O-ADMM1.inp @@ -12,7 +12,7 @@ POTENTIAL_FILE_NAME POTENTIAL_UZH &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_TYPE ADMM1 - EXCH_CORRECTION_FUNC PBEX + EXCH_CORRECTION_FUNC NONE &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 @@ -26,6 +26,10 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC + &OT + MINIMIZER DIIS + PRECONDITIONER FULL_ALL + &END OT &END SCF &XC &HF diff --git a/tests/QS/regtest-admm-type/H2O-ADMM2.inp b/tests/QS/regtest-admm-type/H2O-ADMM2.inp index 1c0b6005ea..dd2af711ee 100644 --- a/tests/QS/regtest-admm-type/H2O-ADMM2.inp +++ b/tests/QS/regtest-admm-type/H2O-ADMM2.inp @@ -12,7 +12,7 @@ POTENTIAL_FILE_NAME POTENTIAL_UZH &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_TYPE ADMM2 - EXCH_CORRECTION_FUNC NONE + EXCH_CORRECTION_FUNC PBEX &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 200 @@ -26,10 +26,6 @@ IGNORE_CONVERGENCE_FAILURE MAX_SCF 5 SCF_GUESS ATOMIC - &OT - MINIMIZER DIIS - PRECONDITIONER FULL_ALL - &END OT &END SCF &XC &HF diff --git a/tests/QS/regtest-admm-type/TEST_FILES b/tests/QS/regtest-admm-type/TEST_FILES index bdae78edda..ad32d4ae01 100644 --- a/tests/QS/regtest-admm-type/TEST_FILES +++ b/tests/QS/regtest-admm-type/TEST_FILES @@ -1,8 +1,8 @@ # 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 -H2O-ADMM1.inp 11 1e-10 -16.718556848108 -H2O-ADMM2.inp 11 1e-10 -16.806632978548 +H2O-ADMM1.inp 11 1e-10 -16.806632978548 +H2O-ADMM2.inp 11 1e-10 -16.718556848108 H2O-ADMMP-GAPW.inp 11 1e-10 -16.701137600827 H2O-ADMMQ-OPTX.inp 11 1e-10 -16.813276281820 H2O-ADMMS-HYB.inp 11 1e-10 -17.056296138649