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benchmarks should not restart (#3944)

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Hans Pabst 2025-02-06 12:52:39 +01:00 • committed by GitHub
parent c12b91bfdc
commit 28b74f7376
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7 changed files with 0 additions and 7 deletions
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1
benchmarks/QMMM_CBD_PHY/CBD_PHY.inp
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@ -31,7 +31,6 @@
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-6
MAX_SCF 300
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL

1
benchmarks/QMMM_ClC/ClC-19.inp
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@ -31,7 +31,6 @@
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-6
MAX_SCF 300
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL

1
benchmarks/QMMM_ClC/ClC-253.inp
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@ -31,7 +31,6 @@
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-6
MAX_SCF 300
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL

1
benchmarks/QMMM_MQAE/MQAE.inp
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@ -31,7 +31,6 @@
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-6
MAX_SCF 300
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL

1
benchmarks/QMMM_MQAE/MQAE_single_node.inp
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@ -31,7 +31,6 @@
&SCF ! Parameters controlling the convergence of the scf. This section should not be changed.
EPS_SCF 1.0E-5
MAX_SCF 100
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL

1
benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp
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@ -32,7 +32,6 @@
&SCF
EPS_SCF 1.0E-6
MAX_SCF 20
SCF_GUESS RESTART
&OT
PRECONDITIONER FULL_ALL
&END OT

1
benchmarks/QS_low_scaling_GW/GW.inp
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@ -27,7 +27,6 @@
CHOLESKY OFF
EPS_SCF 1.0E-6
MAX_SCF 200
SCF_GUESS RESTART
&END SCF
&XC
&WF_CORRELATION