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WFC: Split Test directory regtest-wfc-lr
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,5 @@ | ||
| H2O-mp2-direct-lr.inp 11 1e-8 -76.049579373265885 | ||
| H2O-mp2-gpw-lr.inp 11 1e-8 -17.157097357547677 | ||
| H2O-ri-mp2-lr.inp 11 1e-8 -16.857538506592306 | ||
| H2O-ri-mp2-lr-mme.inp 11 1e-8 -16.900265218423471 | ||
| #EOF |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,88 @@ | ||
| &GLOBAL | ||
| PROJECT H2O-ri-rpa-lr | ||
| PRINT_LEVEL MEDIUM | ||
| RUN_TYPE ENERGY | ||
| &TIMINGS | ||
| THRESHOLD 0.01 | ||
| &END | ||
| &END GLOBAL | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &DFT | ||
| BASIS_SET_FILE_NAME HFX_BASIS | ||
| POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
| &MGRID | ||
| CUTOFF 100 | ||
| REL_CUTOFF 20 | ||
| &END MGRID | ||
| &POISSON | ||
| PERIODIC NONE | ||
| POISSON_SOLVER WAVELET | ||
| &END POISSON | ||
| &QS | ||
| METHOD GPW | ||
| EPS_DEFAULT 1.0E-15 | ||
| EPS_PGF_ORB 1.0E-30 | ||
| &END QS | ||
| &SCF | ||
| SCF_GUESS ATOMIC | ||
| EPS_SCF 1.0E-7 | ||
| MAX_SCF 100 | ||
| &RESTART OFF | ||
| &END | ||
| &END | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL PBE | ||
| &END XC_FUNCTIONAL | ||
| &WF_CORRELATION | ||
| METHOD RI_RPA_GPW | ||
| &INTERACTION_POTENTIAL | ||
| POTENTIAL_TYPE LONGRANGE | ||
| OMEGA 0.5 | ||
| &END INTERACTION_POTENTIAL | ||
| &WFC_GPW | ||
| CUTOFF 100 | ||
| REL_CUTOFF 20 | ||
| &END | ||
| &RI_RPA | ||
| RPA_NUM_QUAD_POINTS 40 | ||
| &HF | ||
| FRACTION 1.0000000 | ||
| &SCREENING | ||
| EPS_SCHWARZ 1.0E-8 | ||
| SCREEN_ON_INITIAL_P FALSE | ||
| &END SCREENING | ||
| &END HF | ||
| &END RI_RPA | ||
| MEMORY 200. | ||
| NUMBER_PROC 1 | ||
| DO_SVD | ||
| EPS_SVD 1.0E-5 | ||
| &END | ||
| &END XC | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC [angstrom] 8.000 8.000 8.000 | ||
| PERIODIC NONE | ||
| &END CELL | ||
| &KIND H | ||
| BASIS_SET DZVP-GTH | ||
| BASIS_SET RI_AUX RI_DZVP-GTH | ||
| POTENTIAL GTH-PBE-q1 | ||
| &END KIND | ||
| &KIND O | ||
| BASIS_SET DZVP-GTH | ||
| BASIS_SET RI_AUX RI_DZVP-GTH | ||
| POTENTIAL GTH-PBE-q6 | ||
| &END KIND | ||
| &TOPOLOGY | ||
| COORD_FILE_NAME H2O_gas.xyz | ||
| COORD_FILE_FORMAT xyz | ||
| &CENTER_COORDINATES | ||
| &END | ||
| &END TOPOLOGY | ||
| &END SUBSYS | ||
| &END FORCE_EVAL |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,94 @@ | ||
| &GLOBAL | ||
| PROJECT H2O-rpa-cubic-lr | ||
| PRINT_LEVEL MEDIUM | ||
| RUN_TYPE ENERGY | ||
| &TIMINGS | ||
| THRESHOLD 0.01 | ||
| &END | ||
| &END GLOBAL | ||
| &FORCE_EVAL | ||
| METHOD Quickstep | ||
| &DFT | ||
| BASIS_SET_FILE_NAME HFX_BASIS | ||
| POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
| &MGRID | ||
| CUTOFF 100 | ||
| REL_CUTOFF 20 | ||
| &END MGRID | ||
| &POISSON | ||
| PERIODIC XYZ | ||
| POISSON_SOLVER WAVELET | ||
| &END POISSON | ||
| &QS | ||
| METHOD GPW | ||
| EPS_DEFAULT 1.0E-15 | ||
| EPS_PGF_ORB 1.0E-30 | ||
| &END QS | ||
| &SCF | ||
| SCF_GUESS ATOMIC | ||
| EPS_SCF 1.0E-7 | ||
| MAX_SCF 100 | ||
| &RESTART OFF | ||
| &END | ||
| &END | ||
| &END SCF | ||
| &XC | ||
| &XC_FUNCTIONAL PBE | ||
| &END XC_FUNCTIONAL | ||
| &WF_CORRELATION | ||
| METHOD RI_RPA_GPW | ||
| &INTERACTION_POTENTIAL | ||
| POTENTIAL_TYPE LONGRANGE | ||
| OMEGA 0.5 | ||
| &END INTERACTION_POTENTIAL | ||
| RI OVERLAP | ||
| &WFC_GPW | ||
| ! normally, this EPS_FILTER controls the accuracy and | ||
| ! the time for the cubic_scaling RPA calculation | ||
| EPS_FILTER 1.0E-6 | ||
| &END | ||
| ERI_METHOD MME | ||
| ! ERI_METHOD OS | ||
| IM_TIME | ||
| &RI_RPA | ||
| RPA_NUM_QUAD_POINTS 6 | ||
| MINIMAX | ||
| &HF | ||
| FRACTION 1.0000000 | ||
| &SCREENING | ||
| EPS_SCHWARZ 1.0E-8 | ||
| SCREEN_ON_INITIAL_P FALSE | ||
| &END SCREENING | ||
| &END HF | ||
| &END RI_RPA | ||
| MEMORY 200. | ||
| NUMBER_PROC 1 | ||
| DO_SVD | ||
| EPS_SVD 1.0E-5 | ||
| &END | ||
| &END XC | ||
| &END DFT | ||
| &SUBSYS | ||
| &CELL | ||
| ABC [angstrom] 8.000 8.000 8.000 | ||
| PERIODIC XYZ | ||
| &END CELL | ||
| &KIND H | ||
| BASIS_SET DZVP-GTH | ||
| BASIS_SET RI_AUX RI_DZVP-GTH | ||
| POTENTIAL GTH-PBE-q1 | ||
| &END KIND | ||
| &KIND O | ||
| BASIS_SET DZVP-GTH | ||
| BASIS_SET RI_AUX RI_DZVP-GTH | ||
| POTENTIAL GTH-PBE-q6 | ||
| &END KIND | ||
| &TOPOLOGY | ||
| COORD_FILE_NAME H2O_gas.xyz | ||
| COORD_FILE_FORMAT xyz | ||
| &CENTER_COORDINATES | ||
| &END | ||
| &END TOPOLOGY | ||
| &END SUBSYS | ||
| &END FORCE_EVAL |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,5 @@ | ||
| 3 | ||
|
|
||
| O 0.000000 0.000000 -0.111000 | ||
| H 0.000000 -0.744000 0.495000 | ||
| H 0.000000 0.744000 0.495000 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,6 @@ | ||
| H2O-ri-rpa-lr.inp 11 1e-8 -16.859118346649378 | ||
| H2O-ri-rpa-lr-mme.inp 11 1e-8 -16.859118346649215 | ||
| H2O-rpa-axk-lr.inp 11 1e-8 -16.862455730453437 | ||
| H2O-rpa-cubic-lr.inp 11 1e-8 -16.859117638862042 | ||
| H2O-rpa-cubic-lr-mme.inp 11 1e-8 -16.857667482754358 | ||
| #EOF |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,5 @@ | ||
| 3 | ||
|
|
||
| O 0.000000 0.000000 -0.111000 | ||
| H 0.000000 -0.744000 0.495000 | ||
| H 0.000000 0.744000 0.495000 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,3 @@ | ||
| H2O-sos-mp2-cubic-lr.inp 11 1e-8 -16.857443585463734 | ||
| H2O-sos-mp2-lr.inp 11 1e-8 -16.857444747868520 | ||
| #EOF |
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