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https://github.com/pfloos/quack
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fix print in CCSD
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52c224416f
commit
ac5955ab27
@ -1,9 +1,9 @@
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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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F F F
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# CCD DCD CCSD CCSD(T)
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F F F F
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F F T F
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# drCCD rCCD lCCD pCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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@ -11,11 +11,11 @@
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# RPA* RPAx* ppRPA
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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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T F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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T F F F F
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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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F
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# * unrestricted version available
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@ -7,9 +7,9 @@
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 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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256 0.00001 T 5 T 0.0 F F F F F
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256 0.00001 T 5 T 0.00367493 F F F F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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@ -1,4 +1,4 @@
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2
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Dinitrogen,^1 Sigma_g,CC3,aug-cc-pVTZ
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N 0.00000000 0.00000000 0.55038998
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N 0.00000000 0.00000000 -0.55038998
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@ -1,4 +1,4 @@
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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 0.7
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H 0. 0. 0.
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H 0. 0. 0.740848
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@ -3,17 +3,16 @@
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MOL="H2"
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BASIS="cc-pvdz"
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R_START=1.0
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R_END=2.4
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R_END=2.0
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 1 1 0 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " H 0. 0. 0." >> examples/molecule.$MOL
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echo " H 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
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echo "2" > mol/${MOL}.xyz
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echo " " >> mol/${MOL}.xyz
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echo "H 0. 0. 0." >> mol/${MOL}.xyz
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echo "H 0. 0. $(printf %f $R)" >> mol/${MOL}.xyz
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./GoDuck -x $MOL -b $BASIS -m 1 > ${MOL}_${BASIS}_$R.out
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### echo $R `./extract.sh ${MOL}_${BASIS}_$(printf %f $R).out | tail -4 | head -1`
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done
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@ -32,7 +32,8 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,EN
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integer :: nSCF
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double precision :: Conv
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double precision :: EcMP2
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double precision :: ECCSD,EcCCSD
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double precision :: ECCSD
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double precision :: EcCCSD
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double precision :: EcCCT
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double precision,allocatable :: seHF(:)
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@ -166,6 +167,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,EN
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Conv = 1d0
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nSCF = 0
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ECCSD = ERHF
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n_diis = 0
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t1_diis(:,:) = 0d0
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@ -262,7 +264,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,EN
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write(*,*)'----------------------------------------------------'
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write(*,*)' CCSD energy '
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write(*,*)'----------------------------------------------------'
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write(*,'(1X,A20,1X,F15.10)')' E(CCSD) = ',ECCSD
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write(*,'(1X,A20,1X,F15.10)')' E(CCSD) = ',ENuc+ECCSD
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write(*,'(1X,A20,1X,F10.6)')' Ec(CCSD) = ',EcCCSD
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write(*,*)'----------------------------------------------------'
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write(*,*)
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@ -293,7 +295,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,EN
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write(*,*)'----------------------------------------------------'
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write(*,*)' CCSD(T) energy '
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write(*,*)'----------------------------------------------------'
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write(*,'(1X,A20,1X,F15.10)')' E(CCSD(T)) = ',ECCSD + EcCCT
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write(*,'(1X,A20,1X,F15.10)')' E(CCSD(T)) = ',ENuc + ECCSD + EcCCT
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write(*,'(1X,A20,1X,F10.6)')' Ec(CCSD(T)) = ',EcCCSD + EcCCT
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write(*,*)'----------------------------------------------------'
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write(*,*)
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@ -52,9 +52,9 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
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! Solve the p-p eigenproblem !
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!-------------------------------------------------!
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! !
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! | C -B | | X1 X2 | | w1 0 | | X1 X2 | !
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! | C B | | X1 X2 | | w1 0 | | X1 X2 | !
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! | | | | = | | | | !
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! | Bt -D | | Y1 Y2 | | 0 w2 | | Y1 Y2 | !
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! | -Bt -D | | Y1 Y2 | | 0 w2 | | Y1 Y2 | !
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! !
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!-------------------------------------------------!
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