mirror of https://github.com/QMCPACK/qmcpack.git
24 lines
592 B
Plaintext
Executable File
24 lines
592 B
Plaintext
Executable File
$CONTRL SCFTYP=NONE CITYP=GUGA RUNTYP=ENERGY MULT=1
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ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END
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$SYSTEM MEMORY=150000000 $END
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$SCF DIRSCF=.TRUE. $END
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$GUESS GUESS=MOREAD NORB=57 PRTMO=.T. $END
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$CIDRT GROUP=C2v NFZC=0 NDOC=4 NALP=0 NVAL=30 NPRT=2
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ISTSYM=1 IEXCIT=2 MXNINT= 500000 $END
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$GUGDIA PRTTOL=0.001 CVGTOL=1.0E-5 ITERMX=1000 $END
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$ECP
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O-QMC GEN 2 1
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3
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6.00000000 1 9.29793903
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55.78763416 3 8.86492204
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-38.81978498 2 8.62925665
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1
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38.41914135 2 8.71924452
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H-QMC GEN 0 0
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3
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1.00000000 1 4.47692410
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4.47692410 3 2.97636451
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-4.32112340 2 3.01841596
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H-QMC
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$END
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