From 51a2e8eac25eb1b24ab6887c7fee8fbcbcaba12a Mon Sep 17 00:00:00 2001 From: Jan Wilhelm Date: Wed, 11 Mar 2020 10:50:32 +0100 Subject: [PATCH] update input of performance benchmarks --- .../QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp | 15 ++++++++------- .../QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp | 17 ++++++++++------- .../QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp | 15 ++++++++------- .../QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp | 17 ++++++++++------- .../QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp | 15 ++++++++------- 5 files changed, 44 insertions(+), 35 deletions(-) diff --git a/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp index a34a288119..e49c3366e6 100644 --- a/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp +++ b/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp @@ -32,7 +32,6 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &WF_CORRELATION - METHOD RI_RPA_GPW &RI_RPA RPA_NUM_QUAD_POINTS 40 &HF @@ -51,12 +50,14 @@ &END &END HF &END - &WFC_GPW - CUTOFF 300 - REL_CUTOFF 50 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + &INTEGRALS + &WFC_GPW + CUTOFF 300 + REL_CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + &END + &END INTEGRALS MEMORY 1200 NUMBER_PROC 1 &END diff --git a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp index e5af684590..e51338ce74 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp +++ b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp @@ -47,13 +47,16 @@ &END &END HF &WF_CORRELATION - METHOD RI_MP2_GPW - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 35 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + &RI_MP2 + &END RI_MP2 + &INTEGRALS + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 35 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + &END + &END INTEGRALS MEMORY 3000 NUMBER_PROC 1 &END diff --git a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp index bfba9277eb..711bb88ff7 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp +++ b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp @@ -32,17 +32,18 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &WF_CORRELATION - METHOD RI_RPA_GPW &RI_RPA MINIMAX_QUADRATURE RPA_NUM_QUAD_POINTS 16 &END - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 35 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + &INTEGRALS + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 35 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + &END + &END INTEGRALS MEMORY 3000 NUMBER_PROC 1 &END diff --git a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp index 588b66e5aa..5f0fa0c093 100644 --- a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp +++ b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp @@ -47,13 +47,16 @@ &END &END HF &WF_CORRELATION - METHOD RI_MP2_GPW - &WFC_GPW - CUTOFF 300 - REL_CUTOFF 50 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + &RI_MP2 + &END RI_MP2 + &INTEGRALS + &WFC_GPW + CUTOFF 300 + REL_CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + &END + &END INTEGRALS MEMORY 1200 NUMBER_PROC 1 &END diff --git a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp index 5867c83c05..e869870632 100644 --- a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp +++ b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp @@ -32,7 +32,6 @@ &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &WF_CORRELATION - METHOD RI_RPA_GPW &RI_RPA RPA_NUM_QUAD_POINTS 40 &HF @@ -51,12 +50,14 @@ &END &END HF &END - &WFC_GPW - CUTOFF 300 - REL_CUTOFF 50 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 - &END + &INTEGRALS + &WFC_GPW + CUTOFF 300 + REL_CUTOFF 50 + EPS_FILTER 1.0E-12 + EPS_GRID 1.0E-8 + &END + &END INTEGRALS MEMORY 1200 NUMBER_PROC 1 &END