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Added regtests for ADMM without DFT correction
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,85 @@ | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &DFT | ||
| BASIS_SET_FILE_NAME EMSL_BASIS_SETS | ||
| POTENTIAL_FILE_NAME POTENTIAL | ||
| LSD | ||
| &MGRID | ||
| CUTOFF 100 | ||
| REL_CUTOFF 30 | ||
| &END MGRID | ||
| &QS | ||
| METHOD GAPW | ||
| EPS_PGF_ORB 1.0E-12 | ||
| EPS_FILTER_MATRIX 0.0e0 | ||
| &END QS | ||
| &AUXILIARY_DENSITY_MATRIX_METHOD | ||
| METHOD BASIS_PROJECTION | ||
| ADMM_PURIFICATION_METHOD NONE | ||
| EXCH_CORRECTION_FUNC NONE | ||
| &END | ||
| &POISSON | ||
| PERIODIC NONE | ||
| PSOLVER MT | ||
| &END | ||
| &SCF | ||
| EPS_SCF 1.0E-6 | ||
| SCF_GUESS ATOMIC | ||
| MAX_SCF 10 | ||
| &OT ON | ||
| &END | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL | ||
| &PBE | ||
| SCALE_X 0.75 | ||
| SCALE_C 1.0 | ||
| &END | ||
| &END XC_FUNCTIONAL | ||
| &HF | ||
| &SCREENING | ||
| EPS_SCHWARZ 1.0E-6 | ||
| SCREEN_ON_INITIAL_P FALSE | ||
| &END | ||
| &MEMORY | ||
| MAX_MEMORY 900 | ||
| EPS_STORAGE_SCALING 0.1 | ||
| &END | ||
| &INTERACTION_POTENTIAL | ||
| POTENTIAL_TYPE COULOMB | ||
| &END | ||
| FRACTION 0.25 | ||
| &END | ||
| &END XC | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC 8.0 8.0 8.0 | ||
| PERIODIC NONE | ||
| &END CELL | ||
| &COORD | ||
| C 0.0000 0.0000 0.0000 | ||
| H 0.0000 1.0728 0.0000 | ||
| H 0.9291 -0.5364 0.0000 | ||
| H -0.9291 -0.5364 0.0000 | ||
| &END COORD | ||
| &KIND H | ||
| BASIS_SET Ahlrichs-def2-TZVP | ||
| BASIS_SET AUX_FIT Ahlrichs-def2-SVP | ||
| POTENTIAL ALL | ||
| &END KIND | ||
| &KIND C | ||
| BASIS_SET Ahlrichs-def2-TZVP | ||
| BASIS_SET AUX_FIT Ahlrichs-def2-SVP | ||
| POTENTIAL ALL | ||
| &END KIND | ||
| &END SUBSYS | ||
| &END FORCE_EVAL | ||
| &GLOBAL | ||
| PROJECT CH3-BP-NO_CORR_GAPW | ||
| PRINT_LEVEL MEDIUM | ||
| RUN_TYPE ENERGY | ||
| &TIMINGS | ||
| THRESHOLD 0.000000001 | ||
| &END | ||
| &END GLOBAL |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,85 @@ | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &DFT | ||
| BASIS_SET_FILE_NAME BASIS_MOLOPT | ||
| POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
| LSD | ||
| &MGRID | ||
| CUTOFF 100 | ||
| REL_CUTOFF 30 | ||
| &END MGRID | ||
| &QS | ||
| METHOD GPW | ||
| EPS_PGF_ORB 1.0E-12 | ||
| EPS_FILTER_MATRIX 0.0e0 | ||
| &END QS | ||
| &AUXILIARY_DENSITY_MATRIX_METHOD | ||
| METHOD BASIS_PROJECTION | ||
| ADMM_PURIFICATION_METHOD NONE | ||
| EXCH_CORRECTION_FUNC NONE | ||
| &END | ||
| &POISSON | ||
| PERIODIC NONE | ||
| PSOLVER MT | ||
| &END | ||
| &SCF | ||
| EPS_SCF 1.0E-6 | ||
| SCF_GUESS ATOMIC | ||
| MAX_SCF 10 | ||
| &OT ON | ||
| &END | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL | ||
| &PBE | ||
| SCALE_X 0.75 | ||
| SCALE_C 1.0 | ||
| &END | ||
| &END XC_FUNCTIONAL | ||
| &HF | ||
| &SCREENING | ||
| EPS_SCHWARZ 1.0E-6 | ||
| SCREEN_ON_INITIAL_P FALSE | ||
| &END | ||
| &MEMORY | ||
| MAX_MEMORY 900 | ||
| EPS_STORAGE_SCALING 0.1 | ||
| &END | ||
| &INTERACTION_POTENTIAL | ||
| POTENTIAL_TYPE COULOMB | ||
| &END | ||
| FRACTION 0.25 | ||
| &END | ||
| &END XC | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC 8.0 8.0 8.0 | ||
| PERIODIC NONE | ||
| &END CELL | ||
| &COORD | ||
| C 0.0000 0.0000 0.0000 | ||
| H 0.0000 1.0728 0.0000 | ||
| H 0.9291 -0.5364 0.0000 | ||
| H -0.9291 -0.5364 0.0000 | ||
| &END COORD | ||
| &KIND H | ||
| BASIS_SET TZV2P-MOLOPT-GTH | ||
| BASIS_SET AUX_FIT SZV-MOLOPT-GTH | ||
| POTENTIAL GTH-PBE-q1 | ||
| &END KIND | ||
| &KIND C | ||
| BASIS_SET TZV2P-MOLOPT-GTH | ||
| BASIS_SET AUX_FIT SZV-MOLOPT-GTH | ||
| POTENTIAL GTH-PBE-q4 | ||
| &END KIND | ||
| &END SUBSYS | ||
| &END FORCE_EVAL | ||
| &GLOBAL | ||
| PROJECT CH3-BP-NO_CORR_GPW | ||
| PRINT_LEVEL MEDIUM | ||
| RUN_TYPE ENERGY | ||
| &TIMINGS | ||
| THRESHOLD 0.000000001 | ||
| &END | ||
| &END GLOBAL |
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