-
Notifications
You must be signed in to change notification settings - Fork 363
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
EC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675)
- Loading branch information
Showing
6 changed files
with
252 additions
and
0 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,61 @@ | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &DFT | ||
| &DERIVATIVES | ||
| &END | ||
| &END | ||
| BASIS_SET_FILE_NAME BASIS_SET | ||
| POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
| &MGRID | ||
| CUTOFF 200 | ||
| &END MGRID | ||
| &QS | ||
| EPS_DEFAULT 1.E-12 | ||
| &END QS | ||
| &ENERGY_CORRECTION | ||
| ENERGY_FUNCTIONAL DCDFT | ||
| HARRIS_BASIS ORBITAL | ||
| &RESPONSE_SOLVER | ||
| METHOD MO_SOLVER | ||
| PRECONDITIONER FULL_SINGLE_INVERSE | ||
| &END | ||
| &XC | ||
| &XC_FUNCTIONAL PBE | ||
| &END | ||
| &END XC | ||
| &END ENERGY_CORRECTION | ||
| &SCF | ||
| EPS_SCF 1.0E-6 | ||
| SCF_GUESS ATOMIC | ||
| ADDED_MOS 5 | ||
| &END | ||
| &XC | ||
| &XC_FUNCTIONAL PADE | ||
| &END | ||
| &END XC | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC 4.0 4.0 4.0 | ||
| &END CELL | ||
| &COORD | ||
| N 0.400000 0.000000 0.500000 | ||
| N -0.400000 0.000000 -0.500000 | ||
| &END COORD | ||
| &KIND N | ||
| BASIS_SET ORB DZV-GTH-BLYP | ||
| POTENTIAL GTH-PADE-q5 | ||
| &END KIND | ||
| &END SUBSYS | ||
| &END FORCE_EVAL | ||
| &GLOBAL | ||
| PROJECT N2 | ||
| RUN_TYPE GEO_OPT | ||
| PRINT_LEVEL LOW | ||
| &END GLOBAL | ||
| &MOTION | ||
| &GEO_OPT | ||
| MAX_ITER 1 | ||
| &END | ||
| &END |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,61 @@ | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &DFT | ||
| &DERIVATIVES | ||
| &END | ||
| &END | ||
| BASIS_SET_FILE_NAME BASIS_SET | ||
| POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
| &MGRID | ||
| CUTOFF 200 | ||
| &END MGRID | ||
| &QS | ||
| EPS_DEFAULT 1.E-12 | ||
| &END QS | ||
| &ENERGY_CORRECTION | ||
| ENERGY_FUNCTIONAL DCDFT | ||
| HARRIS_BASIS ORBITAL | ||
| &RESPONSE_SOLVER | ||
| METHOD AO_ORTHO | ||
| PRECONDITIONER MULTI_LEVEL | ||
| &END | ||
| &XC | ||
| &XC_FUNCTIONAL PBE | ||
| &END | ||
| &END XC | ||
| &END ENERGY_CORRECTION | ||
| &SCF | ||
| EPS_SCF 1.0E-6 | ||
| SCF_GUESS ATOMIC | ||
| ADDED_MOS 5 | ||
| &END | ||
| &XC | ||
| &XC_FUNCTIONAL PADE | ||
| &END | ||
| &END XC | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC 4.0 4.0 4.0 | ||
| &END CELL | ||
| &COORD | ||
| N 0.400000 0.000000 0.500000 | ||
| N -0.400000 0.000000 -0.500000 | ||
| &END COORD | ||
| &KIND N | ||
| BASIS_SET ORB DZV-GTH-BLYP | ||
| POTENTIAL GTH-PADE-q5 | ||
| &END KIND | ||
| &END SUBSYS | ||
| &END FORCE_EVAL | ||
| &GLOBAL | ||
| PROJECT N2 | ||
| RUN_TYPE GEO_OPT | ||
| PRINT_LEVEL LOW | ||
| &END GLOBAL | ||
| &MOTION | ||
| &GEO_OPT | ||
| MAX_ITER 1 | ||
| &END | ||
| &END |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,61 @@ | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &DFT | ||
| &DERIVATIVES | ||
| &END | ||
| &END | ||
| BASIS_SET_FILE_NAME BASIS_SET | ||
| POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
| &MGRID | ||
| CUTOFF 200 | ||
| &END MGRID | ||
| &QS | ||
| EPS_DEFAULT 1.E-10 | ||
| &END QS | ||
| &ENERGY_CORRECTION | ||
| ENERGY_FUNCTIONAL HARRIS | ||
| HARRIS_BASIS ORBITAL | ||
| &RESPONSE_SOLVER | ||
| METHOD MO_SOLVER | ||
| PRECONDITIONER FULL_SINGLE_INVERSE | ||
| &END | ||
| &XC | ||
| &XC_FUNCTIONAL PBE | ||
| &END | ||
| &END XC | ||
| &END ENERGY_CORRECTION | ||
| &SCF | ||
| EPS_SCF 1.0E-6 | ||
| SCF_GUESS ATOMIC | ||
| ADDED_MOS 5 | ||
| &END | ||
| &XC | ||
| &XC_FUNCTIONAL PADE | ||
| &END | ||
| &END XC | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC 4.0 4.0 4.0 | ||
| &END CELL | ||
| &COORD | ||
| N 0.400000 0.000000 0.500000 | ||
| N -0.400000 0.000000 -0.500000 | ||
| &END COORD | ||
| &KIND N | ||
| BASIS_SET ORB DZV-GTH-BLYP | ||
| POTENTIAL GTH-PADE-q5 | ||
| &END KIND | ||
| &END SUBSYS | ||
| &END FORCE_EVAL | ||
| &GLOBAL | ||
| PROJECT N2 | ||
| RUN_TYPE GEO_OPT | ||
| PRINT_LEVEL LOW | ||
| &END GLOBAL | ||
| &MOTION | ||
| &GEO_OPT | ||
| MAX_ITER 1 | ||
| &END | ||
| &END |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,61 @@ | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &DFT | ||
| &DERIVATIVES | ||
| &END | ||
| &END | ||
| BASIS_SET_FILE_NAME BASIS_SET | ||
| POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
| &MGRID | ||
| CUTOFF 200 | ||
| &END MGRID | ||
| &QS | ||
| EPS_DEFAULT 1.E-10 | ||
| &END QS | ||
| &ENERGY_CORRECTION | ||
| ENERGY_FUNCTIONAL HARRIS | ||
| HARRIS_BASIS ORBITAL | ||
| &RESPONSE_SOLVER | ||
| METHOD AO_ORTHO | ||
| PRECONDITIONER MULTI_LEVEL | ||
| &END | ||
| &XC | ||
| &XC_FUNCTIONAL PBE | ||
| &END | ||
| &END XC | ||
| &END ENERGY_CORRECTION | ||
| &SCF | ||
| EPS_SCF 1.0E-6 | ||
| SCF_GUESS ATOMIC | ||
| ADDED_MOS 5 | ||
| &END | ||
| &XC | ||
| &XC_FUNCTIONAL PADE | ||
| &END | ||
| &END XC | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC 4.0 4.0 4.0 | ||
| &END CELL | ||
| &COORD | ||
| N 0.400000 0.000000 0.500000 | ||
| N -0.400000 0.000000 -0.500000 | ||
| &END COORD | ||
| &KIND N | ||
| BASIS_SET ORB DZV-GTH-BLYP | ||
| POTENTIAL GTH-PADE-q5 | ||
| &END KIND | ||
| &END SUBSYS | ||
| &END FORCE_EVAL | ||
| &GLOBAL | ||
| PROJECT N2 | ||
| RUN_TYPE GEO_OPT | ||
| PRINT_LEVEL LOW | ||
| &END GLOBAL | ||
| &MOTION | ||
| &GEO_OPT | ||
| MAX_ITER 1 | ||
| &END | ||
| &END |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters