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bare ecps QA test
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edoapra
parent
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3 changed files with 1682 additions and 0 deletions
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@ -588,6 +588,8 @@ let "myexit+=$?"
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let "myexit+=$?"
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./runtests.mpi.unix procs $np dftd3_c6cn
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let "myexit+=$?"
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./runtests.mpi.unix procs $np bare_ecps
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let "myexit+=$?"
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fi
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#--- if we only want quick tests get out now!
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if [[ "$what" == "fast" ]]; then
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144
QA/tests/bare_ecps/bare_ecps.nw
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144
QA/tests/bare_ecps/bare_ecps.nw
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@ -0,0 +1,144 @@
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echo
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title "bare ecps"
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start
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geometry units bohr
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O1 0.00000000000000 3.97947900462654 -3.93802223588453
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Mg1 0.00000000000000 0.00000000000000 -4.03090456528860
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bq_Mg2_e -3.97947900462655 3.97947900462654 -4.03090456528860 charge 1.0e-20
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bq_Mg2_e 0.00000000000000 7.95895800925309 -4.03090456528860 charge 1.0e-20
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bq_Mg2_e 3.97947900462654 3.97947900462654 -4.03090456528860 charge 1.0e-20
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bq_Mg2_e 0.00000000000000 3.97947900462654 -7.95046828560558 charge 1.0e-20
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end
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bq units au
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force
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-3.97947900462655 3.97947900462654 -4.03090456528860 2.00000000
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0.00000000000000 7.95895800925309 -4.03090456528860 2.00000000
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3.97947900462654 3.97947900462654 -4.03090456528860 2.00000000
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0.00000000000000 3.97947900462654 -7.95046828560558 2.00000000
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-3.97947900462655 0.00000000000000 -3.93802223588453 0.79254700
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3.97947900462654 0.00000000000000 -3.93802223588453 0.79254700
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0.00000000000000 0.00000000000000 -7.96451286455993 0.79254700
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0.00000000000000 -3.97947900462655 -3.93802223588453 0.79254700
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-3.97947900462655 7.95895800925309 -3.93802223588453 0.79254700
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3.97947900462654 7.95895800925309 -3.93802223588453 0.79254700
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-3.97947900462655 3.97947900462654 -7.96451286455993 0.79254700
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0.00000000000000 7.95895800925309 -7.96451286455993 0.79254700
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3.97947900462654 3.97947900462654 -7.96451286455993 0.79254700
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-3.97947900462655 0.00000000000000 -7.95046828560558 2.00000000
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-3.97947900462655 7.95895800925309 -7.95046828560558 2.00000000
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3.97947900462654 7.95895800925309 -7.95046828560558 2.00000000
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3.97947900462654 0.00000000000000 -7.95046828560558 2.00000000
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-7.95895800925309 3.97947900462654 -3.93802223588453 0.79254700
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0.00000000000000 11.93843701387960 -3.93802223588453 0.79254700
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7.95895800925309 3.97947900462654 -3.93802223588453 0.79254700
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-7.95895800925309 0.00000000000000 -4.03090456528860 2.00000000
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-7.95895800925309 7.95895800925309 -4.03090456528860 2.00000000
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-3.97947900462655 11.93843701387960 -4.03090456528860 2.00000000
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3.97947900462654 11.93843701387960 -4.03090456528860 2.00000000
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7.95895800925309 7.95895800925309 -4.03090456528860 2.00000000
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7.95895800925309 0.00000000000000 -4.03090456528860 2.00000000
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3.97947900462654 -3.97947900462655 -4.03090456528860 2.00000000
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-3.97947900462655 -3.97947900462655 -4.03090456528860 2.00000000
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-7.95895800925309 3.97947900462654 -7.95046828560558 2.00000000
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0.00000000000000 11.93843701387960 -7.95046828560558 2.00000000
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7.95895800925309 3.97947900462654 -7.95046828560558 2.00000000
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0.00000000000000 -3.97947900462655 -7.95046828560558 2.00000000
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-7.95895800925309 0.00000000000000 -7.96451286455993 0.79254700
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-7.95895800925309 7.95895800925309 -7.96451286455993 0.79254700
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-3.97947900462655 11.93843701387960 -7.96451286455993 0.79254700
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3.97947900462654 11.93843701387960 -7.96451286455993 0.79254700
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7.95895800925309 7.95895800925309 -7.96451286455993 0.79254700
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7.95895800925309 0.00000000000000 -7.96451286455993 0.79254700
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3.97947900462654 -3.97947900462655 -7.96451286455993 0.79254700
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-3.97947900462655 -3.97947900462655 -7.96451286455993 0.79254700
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-7.95895800925309 11.93843701387960 -3.93802223588453 0.79254700
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7.95895800925309 11.93843701387960 -3.93802223588453 0.79254700
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7.95895800925309 -3.97947900462655 -3.93802223588453 0.79254700
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-7.95895800925309 -3.97947900462655 -3.93802223588453 0.79254700
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-7.95895800925309 11.93843701387960 -7.95046828560558 2.00000000
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7.95895800925309 11.93843701387960 -7.95046828560558 2.00000000
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7.95895800925309 -3.97947900462655 -7.95046828560558 2.00000000
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-7.95895800925309 -3.97947900462655 -7.95046828560558 2.00000000
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-3.97947900462655 0.00000000000000 -4.00859205801551 -2.79254700
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3.97947900462654 0.00000000000000 -4.00859205801551 -2.79254700
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0.00000000000000 0.00000000000000 -7.95788506780698 -2.79254700
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0.00000000000000 -3.97947900462655 -4.00859205801551 -2.79254700
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-3.97947900462655 7.95895800925309 -4.00859205801551 -2.79254700
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3.97947900462654 7.95895800925309 -4.00859205801551 -2.79254700
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-3.97947900462655 3.97947900462654 -7.95788506780698 -2.79254700
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0.00000000000000 7.95895800925309 -7.95788506780698 -2.79254700
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3.97947900462654 3.97947900462654 -7.95788506780698 -2.79254700
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-7.95895800925309 3.97947900462654 -4.00859205801551 -2.79254700
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0.00000000000000 11.93843701387960 -4.00859205801551 -2.79254700
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7.95895800925309 3.97947900462654 -4.00859205801551 -2.79254700
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-7.95895800925309 0.00000000000000 -7.95788506780698 -2.79254700
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-7.95895800925309 7.95895800925309 -7.95788506780698 -2.79254700
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-3.97947900462655 11.93843701387960 -7.95788506780698 -2.79254700
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3.97947900462654 11.93843701387960 -7.95788506780698 -2.79254700
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7.95895800925309 7.95895800925309 -7.95788506780698 -2.79254700
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7.95895800925309 0.00000000000000 -7.95788506780698 -2.79254700
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3.97947900462654 -3.97947900462655 -7.95788506780698 -2.79254700
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-3.97947900462655 -3.97947900462655 -7.95788506780698 -2.79254700
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-7.95895800925309 11.93843701387960 -4.00859205801551 -2.79254700
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7.95895800925309 11.93843701387960 -4.00859205801551 -2.79254700
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7.95895800925309 -3.97947900462655 -4.00859205801551 -2.79254700
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-7.95895800925309 -3.97947900462655 -4.00859205801551 -2.79254700
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end
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basis
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O1 S
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2266.17678 -0.534318099E-02
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340.870102 -0.398900392E-01
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77.3631352 -0.178539120
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21.4796449 -0.464276850
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6.65894331 -0.443097452
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O1 S
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0.809759757 1.00000000
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O1 S
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0.2357775 1.00000000
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O1 P
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17.7215043 0.433945732E-01
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3.86355054 0.230941208
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1.04809209 0.513753111
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O1 P
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0.2501223 1.00000000
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O1 D
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0.3994913343 1.00000000
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Mg1 S
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2.42571930 0.02676400
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0.82262500 -0.22388000
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Mg1 S
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0.10774900 0.62046400
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Mg1 P
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0.76904700 -0.03664800
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0.18867500 0.24314500
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Mg1 P
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0.07510100 0.55478400
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#end
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end
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ecp
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Mg1 nelec 10
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Mg1 ul
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2 1.00000000 0.00000000
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Mg1 s
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2 1.73200000 14.67600000
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Mg1 p
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2 1.11500000 5.17570000
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Mg1 d
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2 1.20300000 -1.81600000
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bq_Mg2_e nelec 0
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bq_Mg2_e ul
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2 1.00000000 0.00000000
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bq_Mg2_e s
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2 1.73200000 14.67600000
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bq_Mg2_e p
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2 1.11500000 5.17570000
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bq_Mg2_e d
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2 1.20300000 -1.81600000
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end
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dft
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xc becke88 lyp
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maxiter 100
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end
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task dft energy gradient
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1536
QA/tests/bare_ecps/bare_ecps.out
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1536
QA/tests/bare_ecps/bare_ecps.out
Normal file
File diff suppressed because it is too large
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