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https://github.com/pfloos/quack
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making Hubbard works
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eda79e42ec
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9
GoHu
Executable file
9
GoHu
Executable file
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#! /bin/bash
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cp mol/Hu input/molecule
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cp basis/Hu input/basis
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cp int/ERI.Hu.dat int/ERI.dat
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cp int/Kin.Hu.dat int/Kin.dat
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cp int/Nuc.Hu.dat int/Nuc.dat
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cp int/Ov.Hu.dat int/Ov.dat
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./bin/QuAcK
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17
GoInt
17
GoInt
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#! /bin/bash
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set -e
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if [ $# -ne 2 ]
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then
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echo "You need two arguments [Molecule] [Basis] !!"
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fi
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if [ $# = 2 ]
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then
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cp examples/molecule."$1" input/molecule
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cp examples/basis."$1"."$2" input/basis
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cp examples/basis."$1"."$2" input/weight
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./bin/IntPak
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fi
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18
GoSph
18
GoSph
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#! /bin/bash
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if [ $# -ne 2 ]
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then
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echo "You need two arguments [Number of electrons] [BasisSetSize] !!"
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fi
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if [ $# = 2 ]
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then
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cp examples/molecule.Sph_"$1" input/molecule
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cp examples/basis.Sph.Ylm"$2" input/basis
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cp ~/Integrals/QuAcK_Sph/Sph_ERI_"$2".dat ~/Integrals/QuAcK_Sph/ERI.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Kin_"$2".dat ~/Integrals/QuAcK_Sph/Kin.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Nuc_"$2".dat ~/Integrals/QuAcK_Sph/Nuc.dat
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cp ~/Integrals/QuAcK_Sph/Sph_Ov_"$2".dat ~/Integrals/QuAcK_Sph/Ov.dat
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./bin/QuAcK | tee sph.out
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./extract_sph.sh sph.out
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fi
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6
basis/Hu
Normal file
6
basis/Hu
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1 1
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S 1 1.00
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1 1.0000000 1.0000000
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2 1
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S 1 1.00
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1 1.0000000 1.0000000
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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# RHF UHF KS MOM
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F F T F
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T F F F
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# MP2* MP3 MP2-F12
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# MP2* MP3 MP2-F12
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F F F
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F F F
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# CCD DCD CCSD CCSD(T)
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# CCD DCD CCSD CCSD(T)
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# G0W0* evGW* qsGW*
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# G0W0* evGW* qsGW*
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F F F
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F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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# MCMP2
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F
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F
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# * unrestricted version available
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# * unrestricted version available
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@ -11,7 +11,7 @@
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.0 F F T F F
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256 0.00001 T 5 T 0.0 F F T F F
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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T F T
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F F T
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# BSE: BSE dBSE dTDA evDyn
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# BSE: BSE dBSE dTDA evDyn
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T F T F
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T F T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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4
mol/Hu.xyz
Normal file
4
mol/Hu.xyz
Normal file
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 1.0
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