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https://github.com/pfloos/quack
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fix another mismatch in options
This commit is contained in:
parent
aab7acc4c0
commit
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69
input/basis
69
input/basis
@ -1,64 +1,7 @@
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1 6
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1 2
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S 9
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S 3
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1 9.046000E+03 7.000000E-04
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1 38.4216340 0.0237660
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2 1.357000E+03 5.389000E-03
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2 5.7780300 0.1546790
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3 3.093000E+02 2.740600E-02
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3 1.2417740 0.4696300
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4 8.773000E+01 1.032070E-01
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5 2.856000E+01 2.787230E-01
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6 1.021000E+01 4.485400E-01
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7 3.838000E+00 2.782380E-01
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8 7.466000E-01 1.544000E-02
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9 2.248000E-01 -2.864000E-03
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S 9
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1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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4 8.773000E+01 -2.454400E-02
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5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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S 1
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1 2.248000E-01 1.000000E+00
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1 0.2979640 1.0000000
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P 4
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1 1.355000E+01 3.991900E-02
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2 2.917000E+00 2.171690E-01
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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1 2.185000E-01 1.000000E+00
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D 1
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1 8.170000E-01 1.0000000
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2 6
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S 9
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1 9.046000E+03 7.000000E-04
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2 1.357000E+03 5.389000E-03
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3 3.093000E+02 2.740600E-02
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4 8.773000E+01 1.032070E-01
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5 2.856000E+01 2.787230E-01
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6 1.021000E+01 4.485400E-01
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7 3.838000E+00 2.782380E-01
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8 7.466000E-01 1.544000E-02
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9 2.248000E-01 -2.864000E-03
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S 9
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1 9.046000E+03 -1.530000E-04
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2 1.357000E+03 -1.208000E-03
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3 3.093000E+02 -5.992000E-03
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4 8.773000E+01 -2.454400E-02
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5 2.856000E+01 -6.745900E-02
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6 1.021000E+01 -1.580780E-01
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7 3.838000E+00 -1.218310E-01
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8 7.466000E-01 5.490030E-01
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9 2.248000E-01 5.788150E-01
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S 1
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1 2.248000E-01 1.000000E+00
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P 4
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1 1.355000E+01 3.991900E-02
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2 2.917000E+00 2.171690E-01
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3 7.973000E-01 5.103190E-01
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4 2.185000E-01 4.622140E-01
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P 1
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1 2.185000E-01 1.000000E+00
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D 1
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1 8.170000E-01 1.0000000
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 7 7 0 0
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1 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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N 0. 0. -1.04008632
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He 0.0 0.0 0.0
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N 0. 0. +1.04008632
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@ -1,4 +1,3 @@
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2
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1
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N 0.0000000000 0.0000000000 -0.5503900175
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He 0.0000000000 0.0000000000 0.0000000000
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N 0.0000000000 0.0000000000 0.5503900175
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@ -6,13 +6,13 @@
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64 0.0000001 T 5
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64 0.0000001 T 5
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# spin: singlet triplet TDA
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# spin: singlet triplet TDA
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T T F
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T T F
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.00367493 3
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256 0.00001 T 5 T 0.00367493 3
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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 0.00367493 F F T F F
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256 0.00001 T 5 T 0.00367493 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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F 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 T T F
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T T F 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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1000000 100000 10 0.3 10000 1234 T
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1000000 100000 10 0.3 10000 1234 T
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@ -48,6 +48,12 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,
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if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),B_dyn(nS,nS))
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if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),B_dyn(nS,nS))
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if(dTDA) then
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write(*,*)
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write(*,*) '*** dynamical TDA activated ***'
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write(*,*)
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end if
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! Print main components of transition vectors
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! Print main components of transition vectors
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
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@ -163,9 +163,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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if(answer2 == 'T') linGW = .true.
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if(answer2 == 'T') linGW = .true.
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if(answer3 == 'T') COHSEX = .true.
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if(answer3 == 'T') COHSEX = .true.
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if(answer4 == 'T') SOSEX = .true.
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if(answer4 == 'T') SOSEX = .true.
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if(answer5 == 'T') G0W = .true.
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if(answer5 == 'T') TDA_W = .true.
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if(answer6 == 'T') G0W = .true.
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if(answer7 == 'T') GW0 = .true.
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if(answer7 == 'T') GW0 = .true.
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if(answer7 == 'T') TDA_W = .true.
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if(.not.DIIS_GW) n_diis_GW = 1
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if(.not.DIIS_GW) n_diis_GW = 1
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! Options for adiabatic connection
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! Options for adiabatic connection
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