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update input of performance benchmarks

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Jan Wilhelm 2020-03-11 10:50:32 +01:00 • committed by Alfio Lazzaro
parent 329ceef419
commit 51a2e8eac2
5 changed files with 44 additions and 35 deletions
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15
benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp
View file

@ -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

17
benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp
View file

@ -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

15
benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp
View file

@ -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

17
benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp
View file

@ -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

15
benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp
View file

@ -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