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update reference data for DOS
1 parent 26ed334 commit d41b6a6

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5 files changed

+9
-9
lines changed

5 files changed

+9
-9
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Lines changed: 3 additions & 3 deletions
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@@ -1,5 +1,5 @@
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etotref -206.9728084455294
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etotperatomref -103.4864042228
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etotref -206.9728084452281
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etotperatomref -103.4864042226
33
totaldosref 11.9146
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CompareBand_pass 0
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totaltimeref 0.38
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totaltimeref 0.23

tests/01_PW/053_PW_OD/result.ref

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@@ -1,4 +1,4 @@
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etotref -206.9727320695148
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etotref -206.9727320695149
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etotperatomref -103.4863660348
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totaldosref 11.9631
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totaltimeref 0.26
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totaldosref 11.9631
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totaltimeref 0.18

tests/03_NAO_multik/47_NO_KP_SO_OD/INPUT

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@@ -24,7 +24,7 @@ cal_stress 1
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#Parameters (LCAO)
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basis_type lcao
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ks_solver scalapack_gvx
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out_dm 0
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out_dmk 0
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pw_diag_thr 0.00001
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mixing_type pulay

tests/03_NAO_multik/47_NO_KP_SO_OD/result.ref

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@@ -3,4 +3,4 @@ etotperatomref -982.0331973991
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totalforceref 0.162298
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totalstressref 1877.059021
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totaldosref 37.9834
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totaltimeref 7.05
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totaltimeref 7.07

tests/integrate/tools/catch_properties.sh

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@@ -138,7 +138,7 @@ fi
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# echo $total_charge
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#-------------------------------
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if ! test -z "$has_dos" && [ $has_dos == 1 ]; then
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total_dos=`cat OUT.autotest/dos1_smear.txt | awk 'END {print}' | awk '{print $3}'`
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total_dos=`cat OUT.autotest/doss1*.txt | awk 'END {print}' | awk '{print $5}'`
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echo "totaldosref $total_dos" >> $1
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fi
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