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* Bug fix for GAPW xc 2nd derivatives (GGA) * Bug fix GAPW ADMM linres Kernel, add regtests * Pretty * Adjust regtests * Speedup regtests
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,17 @@ | ||
| # 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 | ||
| # e.g. 0 means do not compare anything, running is enough | ||
| # 1 compares the last total energy in the file | ||
| # for details see cp2k/tools/do_regtest | ||
| ch2o_gapw_t1.inp 87 1e-05 0.483221735787E+02 | ||
| ch2o_gapw_t2.inp 87 1e-05 0.523034637680E+02 | ||
| ch2o_gapw_t3.inp 87 1e-05 0.514019909196E+02 | ||
| ch2o_gapw_t4.inp 87 1e-05 0.509623579715E+02 | ||
| ch2o_gapw_t5.inp 87 1e-05 0.510993992202E+02 | ||
| ch2o_gapw_t6.inp 87 1e-05 0.560991029797E+02 | ||
| ch2o_gapw_xc_t1.inp 87 1e-05 0.531344520427E+02 | ||
| ch2o_gapw_xc_t2.inp 87 1e-05 0.522983512347E+02 | ||
| ch2o_gapw_xc_t3.inp 87 1e-05 0.513981803741E+02 | ||
| ch2o_gapw_xc_t4.inp 87 1e-05 0.509588648640E+02 | ||
| ch2o_gapw_xc_t5.inp 87 1e-05 0.510955039506E+02 | ||
| #EOF |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,96 @@ | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &PROPERTIES | ||
| &LINRES | ||
| PRECONDITIONER FULL_ALL | ||
| EPS 1.e-10 | ||
| &POLAR | ||
| DO_RAMAN T | ||
| PERIODIC_DIPOLE_OPERATOR F | ||
| &END | ||
| &END | ||
| &END | ||
| &DFT | ||
| &QS | ||
| METHOD GAPW | ||
| EPS_DEFAULT 1.e-14 | ||
| &END QS | ||
| &MGRID | ||
| CUTOFF 300 | ||
| REL_CUTOFF 50 | ||
| &END MGRID | ||
| &EFIELD | ||
| &END | ||
| &SCF | ||
| SCF_GUESS ATOMIC | ||
| &OT | ||
| PRECONDITIONER FULL_ALL | ||
| MINIMIZER DIIS | ||
| &END | ||
| &OUTER_SCF | ||
| MAX_SCF 10 | ||
| EPS_SCF 1.0E-7 | ||
| &END | ||
| MAX_SCF 20 | ||
| EPS_SCF 1.0E-7 | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL PADE | ||
| &END XC_FUNCTIONAL | ||
| &END XC | ||
| &POISSON | ||
| POISSON_SOLVER MT | ||
| PERIODIC NONE | ||
| &END POISSON | ||
| &MOMENTS ON | ||
| PERIODIC .FALSE. | ||
| REFERENCE COM | ||
| &END | ||
| &END | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC [angstrom] 4.0 4.0 4.0 | ||
| PERIODIC NONE | ||
| &END | ||
| &TOPOLOGY | ||
| &CENTER_COORDINATES | ||
| &END | ||
| &END TOPOLOGY | ||
| &COORD | ||
| O 0.094933 -0.000368 0.895642 | ||
| C -0.031077 -0.000121 -0.307326 | ||
| H -0.090437 0.947608 -0.895642 | ||
| H -0.094933 -0.947608 -0.895562 | ||
| &END COORD | ||
| &KIND O | ||
| BASIS_SET DZVP-GTH-PADE | ||
| POTENTIAL GTH-PBE-q6 | ||
| &END KIND | ||
| &KIND C | ||
| BASIS_SET DZVP-GTH-PADE | ||
| POTENTIAL GTH-PBE-q4 | ||
| &END KIND | ||
| &KIND H | ||
| BASIS_SET DZVP-GTH-PADE | ||
| POTENTIAL GTH-PBE-q1 | ||
| &END KIND | ||
| &END SUBSYS | ||
| &END FORCE_EVAL | ||
| &GLOBAL | ||
| PRINT_LEVEL LOW | ||
| PROJECT Gdeb | ||
| RUN_TYPE DEBUG | ||
| &END GLOBAL | ||
|
|
||
| &DEBUG | ||
| DEBUG_FORCES .FALSE. | ||
| DEBUG_STRESS_TENSOR .FALSE. | ||
| DEBUG_DIPOLE .FALSE. | ||
| DEBUG_POLARIZABILITY .TRUE. | ||
| DE 0.005 | ||
| EPS_NO_ERROR_CHECK 5.e-5 | ||
| &END | ||
|
|
||
|
|
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,88 @@ | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &PROPERTIES | ||
| &LINRES | ||
| PRECONDITIONER FULL_ALL | ||
| EPS 1.e-10 | ||
| &POLAR | ||
| DO_RAMAN T | ||
| PERIODIC_DIPOLE_OPERATOR F | ||
| &END | ||
| &END | ||
| &END | ||
| &DFT | ||
| &QS | ||
| METHOD GAPW | ||
| EPS_DEFAULT 1.e-10 | ||
| &END QS | ||
| &MGRID | ||
| CUTOFF 200 | ||
| REL_CUTOFF 40 | ||
| &END MGRID | ||
| &EFIELD | ||
| &END | ||
| &SCF | ||
| SCF_GUESS ATOMIC | ||
| &OT | ||
| PRECONDITIONER FULL_ALL | ||
| MINIMIZER DIIS | ||
| &END | ||
| &OUTER_SCF | ||
| MAX_SCF 10 | ||
| EPS_SCF 1.0E-6 | ||
| &END | ||
| MAX_SCF 20 | ||
| EPS_SCF 1.0E-6 | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL PBE | ||
| &END XC_FUNCTIONAL | ||
| &END XC | ||
| &MOMENTS ON | ||
| PERIODIC .FALSE. | ||
| REFERENCE COM | ||
| &END | ||
| &END | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC [angstrom] 4.0 4.0 4.0 | ||
| PERIODIC NONE | ||
| &END | ||
| &COORD | ||
| O 0.094933 -0.000368 0.895642 | ||
| C -0.031077 -0.000121 -0.307326 | ||
| H -0.090437 0.947608 -0.895642 | ||
| H -0.094933 -0.947608 -0.895562 | ||
| &END COORD | ||
| &KIND O | ||
| BASIS_SET DZVP-GTH-PADE | ||
| POTENTIAL GTH-PBE-q6 | ||
| &END KIND | ||
| &KIND C | ||
| BASIS_SET DZVP-GTH-PADE | ||
| POTENTIAL GTH-PBE-q4 | ||
| &END KIND | ||
| &KIND H | ||
| BASIS_SET DZVP-GTH-PADE | ||
| POTENTIAL GTH-PBE-q1 | ||
| &END KIND | ||
| &END SUBSYS | ||
| &END FORCE_EVAL | ||
| &GLOBAL | ||
| PRINT_LEVEL LOW | ||
| PROJECT Gdeb | ||
| RUN_TYPE DEBUG | ||
| &END GLOBAL | ||
|
|
||
| &DEBUG | ||
| DEBUG_FORCES .FALSE. | ||
| DEBUG_STRESS_TENSOR .FALSE. | ||
| DEBUG_DIPOLE .FALSE. | ||
| DEBUG_POLARIZABILITY .TRUE. | ||
| DE 0.005 | ||
| EPS_NO_ERROR_CHECK 5.e-5 | ||
| &END | ||
|
|
||
|
|
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,88 @@ | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &PROPERTIES | ||
| &LINRES | ||
| PRECONDITIONER FULL_ALL | ||
| EPS 1.e-10 | ||
| &POLAR | ||
| DO_RAMAN T | ||
| PERIODIC_DIPOLE_OPERATOR F | ||
| &END | ||
| &END | ||
| &END | ||
| &DFT | ||
| &QS | ||
| METHOD GAPW | ||
| EPS_DEFAULT 1.e-10 | ||
| &END QS | ||
| &MGRID | ||
| CUTOFF 200 | ||
| REL_CUTOFF 40 | ||
| &END MGRID | ||
| &EFIELD | ||
| &END | ||
| &SCF | ||
| SCF_GUESS ATOMIC | ||
| &OT | ||
| PRECONDITIONER FULL_ALL | ||
| MINIMIZER DIIS | ||
| &END | ||
| &OUTER_SCF | ||
| MAX_SCF 10 | ||
| EPS_SCF 1.0E-6 | ||
| &END | ||
| MAX_SCF 20 | ||
| EPS_SCF 1.0E-6 | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL PBE0 | ||
| &END XC_FUNCTIONAL | ||
| &END XC | ||
| &MOMENTS ON | ||
| PERIODIC .FALSE. | ||
| REFERENCE COM | ||
| &END | ||
| &END | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC [angstrom] 4.0 4.0 4.0 | ||
| PERIODIC NONE | ||
| &END | ||
| &COORD | ||
| O 0.094933 -0.000368 0.895642 | ||
| C -0.031077 -0.000121 -0.307326 | ||
| H -0.090437 0.947608 -0.895642 | ||
| H -0.094933 -0.947608 -0.895562 | ||
| &END COORD | ||
| &KIND O | ||
| BASIS_SET DZVP-GTH-PADE | ||
| POTENTIAL GTH-PBE-q6 | ||
| &END KIND | ||
| &KIND C | ||
| BASIS_SET DZVP-GTH-PADE | ||
| POTENTIAL GTH-PBE-q4 | ||
| &END KIND | ||
| &KIND H | ||
| BASIS_SET DZVP-GTH-PADE | ||
| POTENTIAL GTH-PBE-q1 | ||
| &END KIND | ||
| &END SUBSYS | ||
| &END FORCE_EVAL | ||
| &GLOBAL | ||
| PRINT_LEVEL LOW | ||
| PROJECT Gdeb | ||
| RUN_TYPE DEBUG | ||
| &END GLOBAL | ||
|
|
||
| &DEBUG | ||
| DEBUG_FORCES .FALSE. | ||
| DEBUG_STRESS_TENSOR .FALSE. | ||
| DEBUG_DIPOLE .FALSE. | ||
| DEBUG_POLARIZABILITY .TRUE. | ||
| DE 0.005 | ||
| EPS_NO_ERROR_CHECK 5.e-5 | ||
| &END | ||
|
|
||
|
|
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