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https://github.com/pfloos/quack
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introduce default methods and options
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@ -1,20 +1,20 @@
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# RHF UHF GHF ROHF
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T F F F
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F F F F
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# MP2 MP3
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T T
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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T T T T F
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F F F F F
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# drCCD rCCD crCCD lCCD
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T T T T
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F F F F
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# CIS CIS(D) CID CISD FCI
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T F F F F
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F F F F F
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# phRPA phRPAx crRPA ppRPA
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T T T T
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F F F F
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# G0F2 evGF2 qsGF2 G0F3 evGF3
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T T F F F
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F F F F F
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# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
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T T F F F F
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F F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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T T F F F F
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F F F F F F
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# Rtest Utest Gtest
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T F F
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F F F
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20
input/methods.default
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20
input/methods.default
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@ -0,0 +1,20 @@
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# RHF UHF GHF ROHF
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F F F F
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# MP2 MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS CIS(D) CID CISD FCI
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F F F F F
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# phRPA phRPAx crRPA ppRPA
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F F F F
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# G0F2 evGF2 qsGF2 G0F3 evGF3
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F F F F F
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# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
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F F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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# Rtest Utest Gtest
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F F F
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@ -1,15 +1,15 @@
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# HF: maxSCF thresh DIIS guess mix shift stab search
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10000 0.0000001 5 1 0.0 0.0 F F
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# HF: maxSCF thresh DIIS guess mix shift stab search
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256 0.00001 5 1 0.0 0.0 F F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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64 0.0000001 5
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# CC: maxSCF thresh DIIS
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64 0.00001 5
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# spin: TDA singlet triplet
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F T T
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# GF: maxSCF thresh DIIS lin eta renorm reg
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256 0.00001 5 F 0.0 0 F
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# GW: maxSCF thresh DIIS lin eta TDA_W reg
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256 0.00001 5 F 0.0 F F
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256 0.00001 5 F 0.0 F F
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# GT: maxSCF thresh DIIS lin eta TDA_T reg
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256 0.00001 5 F 0.0 F F
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# ACFDT: AC Kx XBS
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18
input/options.default
Normal file
18
input/options.default
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@ -0,0 +1,18 @@
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# HF: maxSCF thresh DIIS guess mix shift stab search
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256 0.00001 5 1 0.0 0.0 F F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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64 0.00001 5
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# spin: TDA singlet triplet
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F T T
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# GF: maxSCF thresh DIIS lin eta renorm reg
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256 0.00001 5 F 0.0 0 F
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# GW: maxSCF thresh DIIS lin eta TDA_W reg
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256 0.00001 5 F 0.0 F F
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# GT: maxSCF thresh DIIS lin eta TDA_T reg
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256 0.00001 5 F 0.0 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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F F F F T
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@ -4,3 +4,5 @@ cp ./methods.test ../input/methods
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cp ./options.test ../input/options
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cd ..
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python3 PyDuck.py -x He -b 6-31g -m 1
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cp input/methods.default input/methods
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cp input/options.default input/options
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