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https://github.com/pfloos/quack
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remove comments in ACFDT
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parent
f227247f42
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127
input/basis
127
input/basis
@ -1,71 +1,64 @@
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1 9
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1 6
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S 8
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S 9
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1 9046.0000000 0.0007000
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1 9.046000E+03 7.000000E-04
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2 1357.0000000 0.0053890
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2 1.357000E+03 5.389000E-03
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3 309.3000000 0.0274060
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3 3.093000E+02 2.740600E-02
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4 87.7300000 0.1032070
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4 8.773000E+01 1.032070E-01
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5 28.5600000 0.2787230
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5 2.856000E+01 2.787230E-01
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6 10.2100000 0.4485400
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6 1.021000E+01 4.485400E-01
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7 3.8380000 0.2782380
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7 3.838000E+00 2.782380E-01
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8 0.7466000 0.0154400
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8 7.466000E-01 1.544000E-02
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S 8
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9 2.248000E-01 -2.864000E-03
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1 9046.0000000 -0.0001530
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S 9
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2 1357.0000000 -0.0012080
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1 9.046000E+03 -1.530000E-04
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3 309.3000000 -0.0059920
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2 1.357000E+03 -1.208000E-03
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4 87.7300000 -0.0245440
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3 3.093000E+02 -5.992000E-03
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5 28.5600000 -0.0674590
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4 8.773000E+01 -2.454400E-02
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6 10.2100000 -0.1580780
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5 2.856000E+01 -6.745900E-02
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7 3.8380000 -0.1218310
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6 1.021000E+01 -1.580780E-01
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8 0.7466000 0.5490030
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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 0.2248000 1.0000000
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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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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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S 1
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1 0.0612400 1.0000000
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1 2.248000E-01 1.000000E+00
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P 3
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P 4
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1 13.5500000 0.0399190
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1 1.355000E+01 3.991900E-02
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2 2.9170000 0.2171690
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2 2.917000E+00 2.171690E-01
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3 0.7973000 0.5103190
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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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P 1
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1 0.2185000 1.0000000
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1 2.185000E-01 1.000000E+00
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P 1
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1 0.0561100 1.0000000
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D 1
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D 1
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1 0.8170000 1.0000000
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1 8.170000E-01 1.0000000
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D 1
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1 0.2300000 1.0000000
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2 9
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S 8
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1 9046.0000000 0.0007000
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2 1357.0000000 0.0053890
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3 309.3000000 0.0274060
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4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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6 10.2100000 0.4485400
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7 3.8380000 0.2782380
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8 0.7466000 0.0154400
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S 8
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1 9046.0000000 -0.0001530
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2 1357.0000000 -0.0012080
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3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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5 28.5600000 -0.0674590
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6 10.2100000 -0.1580780
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7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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S 1
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1 0.2248000 1.0000000
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S 1
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1 0.0612400 1.0000000
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P 3
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1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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P 1
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1 0.2185000 1.0000000
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P 1
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1 0.0561100 1.0000000
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D 1
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1 0.8170000 1.0000000
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D 1
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1 0.2300000 1.0000000
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@ -11,6 +11,6 @@
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# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA dTDA G0W GW0 lin eta
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# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA dTDA G0W GW0 lin eta
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256 0.00001 T 5 F F T F F F F F T 0.00367493
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256 0.00001 T 5 F F T F F F F F T 0.00367493
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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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T F T
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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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@ -90,7 +90,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
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ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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ERI(:,:,:,:),XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -137,7 +137,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
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ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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ERI(:,:,:,:),XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -69,24 +69,12 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
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! Compute Tr(K x P_lambda)
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! Compute Tr(K x P_lambda)
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! X(:,:) = 0.5d0*(XpY(:,:) + XmY(:,:))
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X(:,:) = 0.5d0*(XpY(:,:) + XmY(:,:))
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! Y(:,:) = 0.5d0*(XpY(:,:) - XmY(:,:))
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Y(:,:) = 0.5d0*(XpY(:,:) - XmY(:,:))
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! print*,'X'
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! call matout(nS,nS,X)
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! print*,'Y'
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! call matout(nS,nS,Y)
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! print*,'Ap'
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! call matout(nS,nS,Ap)
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! print*,'Bp'
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! call matout(nS,nS,Bp)
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EcAC = trace_matrix(nS,matmul(X,matmul(Bp,transpose(Y))) + matmul(Y,matmul(Bp,transpose(X)))) &
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EcAC = trace_matrix(nS,matmul(X,matmul(Bp,transpose(Y))) + matmul(Y,matmul(Bp,transpose(X)))) &
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+ trace_matrix(nS,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) &
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+ trace_matrix(nS,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) &
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- trace_matrix(nS,Ap)
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- trace_matrix(nS,Ap)
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! call matout(nS,nS,matmul(transpose(X),X) - matmul(transpose(Y),Y))
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end subroutine ACFDT_correlation_energy
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end subroutine ACFDT_correlation_energy
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@ -34,7 +34,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO
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integer :: nSCF
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integer :: nSCF
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integer :: maxSCF = 10
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integer :: maxSCF = 10
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double precision :: Conv
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double precision :: Conv
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double precision :: thresh = 1d-5
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double precision :: thresh = 1d-3
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double precision,allocatable :: OmDyn(:)
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double precision,allocatable :: OmDyn(:)
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@ -122,7 +122,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO
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end do
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end do
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Conv = maxval(abs(OmBSE(:) + OmDyn(:) - OmOld(:)))
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Conv = maxval(abs(OmBSE(:) + OmDyn(:) - OmOld(:)))*HaToeV
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OmOld(:) = OmBSE(:) + OmDyn(:)
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OmOld(:) = OmBSE(:) + OmDyn(:)
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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