mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
COHSEX done and debugged
This commit is contained in:
parent
8c2b2f5e86
commit
fb4251e419
57
input/basis
57
input/basis
@ -1,52 +1,9 @@
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1 9
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S 9 1.00
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1.469000D+03 7.660000D-04
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2.205000D+02 5.892000D-03
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5.026000D+01 2.967100D-02
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1.424000D+01 1.091800D-01
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4.581000D+00 2.827890D-01
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1.580000D+00 4.531230D-01
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5.640000D-01 2.747740D-01
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7.345000D-02 9.751000D-03
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2.805000D-02 -3.180000D-03
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S 9 1.00
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1.469000D+03 -1.200000D-04
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2.205000D+02 -9.230000D-04
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5.026000D+01 -4.689000D-03
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1.424000D+01 -1.768200D-02
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4.581000D+00 -4.890200D-02
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1.580000D+00 -9.600900D-02
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5.640000D-01 -1.363800D-01
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7.345000D-02 5.751020D-01
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2.805000D-02 5.176610D-01
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1 3
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S 3 1.00
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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S 1 1.00
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2.805000D-02 1.000000D+00
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S 1 1.00
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8.600000D-03 1.000000D+00
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P 4 1.00
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1.534000D+00 2.278400D-02
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2.749000D-01 1.391070D-01
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7.362000D-02 5.003750D-01
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2.403000D-02 5.084740D-01
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0.2976000 1.0000000
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P 1 1.00
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2.403000D-02 1.000000D+00
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P 1 1.00
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5.800000D-03 1.000000D+00
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D 1 1.00
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1.144000D-01 1.0000000
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D 1 1.00
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7.330000D-02 1.000000D+00
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2 5
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S 4 1.00
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1.301000D+01 1.968500D-02
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1.962000D+00 1.379770D-01
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4.446000D-01 4.781480D-01
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1.220000D-01 5.012400D-01
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S 1 1.00
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1.220000D-01 1.000000D+00
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S 1 1.00
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0.0297400 1.0000000
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P 1 1.00
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7.270000D-01 1.0000000
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P 1 1.00
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0.1410000 1.0000000
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1.2750000 1.0000000
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@ -5,12 +5,12 @@
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# CCD CCSD CCSD(T)
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F F F
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# CIS TDHF ppRPA ADC
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F F T F
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F F F F
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# GF2 GF3
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F F
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# G0W0 evGW qsGW
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F F F
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# G0T0 evGT qsGT
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T F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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F
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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2 2 2 0 0
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1 1 1 0 0
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# Znuc x y z
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Li 0. 0. 0.
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H 0. 0. 3.09839495
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He 0.0 0.0 0.0
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@ -9,6 +9,6 @@
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# GF: maxSCF thresh DIIS n_diis renormalization
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64 0.00001 T 10 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
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256 0.0000001 T 5 F F T F F F T 0.000
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256 0.0000001 T 5 T F F F F F F 0.000
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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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57
input/weight
57
input/weight
@ -1,52 +1,9 @@
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1 9
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S 9 1.00
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1.469000D+03 7.660000D-04
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2.205000D+02 5.892000D-03
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5.026000D+01 2.967100D-02
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1.424000D+01 1.091800D-01
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4.581000D+00 2.827890D-01
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1.580000D+00 4.531230D-01
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5.640000D-01 2.747740D-01
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7.345000D-02 9.751000D-03
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2.805000D-02 -3.180000D-03
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S 9 1.00
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1.469000D+03 -1.200000D-04
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2.205000D+02 -9.230000D-04
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5.026000D+01 -4.689000D-03
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1.424000D+01 -1.768200D-02
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4.581000D+00 -4.890200D-02
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1.580000D+00 -9.600900D-02
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5.640000D-01 -1.363800D-01
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7.345000D-02 5.751020D-01
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2.805000D-02 5.176610D-01
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1 3
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S 3 1.00
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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S 1 1.00
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2.805000D-02 1.000000D+00
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S 1 1.00
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8.600000D-03 1.000000D+00
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P 4 1.00
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1.534000D+00 2.278400D-02
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2.749000D-01 1.391070D-01
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7.362000D-02 5.003750D-01
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2.403000D-02 5.084740D-01
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0.2976000 1.0000000
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P 1 1.00
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2.403000D-02 1.000000D+00
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P 1 1.00
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5.800000D-03 1.000000D+00
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D 1 1.00
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1.144000D-01 1.0000000
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D 1 1.00
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7.330000D-02 1.000000D+00
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2 5
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S 4 1.00
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1.301000D+01 1.968500D-02
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1.962000D+00 1.379770D-01
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4.446000D-01 4.781480D-01
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1.220000D-01 5.012400D-01
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S 1 1.00
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1.220000D-01 1.000000D+00
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S 1 1.00
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0.0297400 1.0000000
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P 1 1.00
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7.270000D-01 1.0000000
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P 1 1.00
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0.1410000 1.0000000
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1.2750000 1.0000000
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@ -89,18 +89,10 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
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call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
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! COHSEX static approximation
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! Compute renormalization factor
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if(COHSEX) then
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Z(:) = 1d0
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else
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call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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endif
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call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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! Solve the quasi-particle equation
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@ -128,13 +128,15 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
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call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
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call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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else
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call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
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call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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endif
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@ -90,6 +90,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRP
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EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
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print*,'EcRPA = ',EcRPA
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! print*,'EcRPA = ',EcRPA
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end subroutine linear_response
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@ -60,8 +60,8 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
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! Off-diagonal blocks
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M( 1:nVV ,nVV+1:nOO+nVV) = + B(1:nVV,1:nOO)
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M(nVV+1:nOO+nVV, 1:nVV) = - transpose(B(1:nVV,1:nOO))
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M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
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M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
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! print*, 'pp-RPA matrix'
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! call matout(nOO+nVV,nOO+nVV,M(:,:))
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@ -151,13 +151,15 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
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call self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
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call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
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call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
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else
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call self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
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call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
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call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
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endif
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@ -1,4 +1,4 @@
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subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
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subroutine renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
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! Compute renormalization factor for GW
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@ -7,6 +7,7 @@ subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox
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! Input variables
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logical,intent(in) :: COHSEX
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logical,intent(in) :: SOSEX
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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@ -28,6 +29,15 @@ subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox
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Z(:) = 0d0
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! static COHSEX approximation
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if(COHSEX) then
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Z(:) = 1d0
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return
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end if
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! Occupied part of the correlation self-energy
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do x=nC+1,nBas-nR
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@ -38,10 +48,10 @@ subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox
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jb = jb + 1
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eps = e(x) - e(i) + Omega(jb)
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Z(x) = Z(x) - 2d0*rho(x,i,jb)**2*(eps/(eps**2 + eta**2))**2
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enddo
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enddo
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enddo
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enddo
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end do
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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@ -53,10 +63,10 @@ subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox
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jb = jb + 1
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eps = e(x) - e(a) - Omega(jb)
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Z(x) = Z(x) - 2d0*rho(x,a,jb)**2*(eps/(eps**2 + eta**2))**2
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enddo
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enddo
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enddo
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enddo
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end do
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end do
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end do
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end do
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! SOSEX correction
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@ -72,10 +82,10 @@ subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox
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jb = jb + 1
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eps = e(x) - e(i) + Omega(jb)
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Z(x) = Z(x) - (rho(x,i,jb)/eps)*(rhox(x,i,jb)/eps)
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enddo
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enddo
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enddo
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enddo
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end do
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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@ -87,10 +97,10 @@ subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox
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jb = jb + 1
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eps = e(x) - e(a) - Omega(jb)
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Z(x) = Z(x) - (rho(x,a,jb)/eps)*(rhox(x,a,jb)/eps)
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enddo
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enddo
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enddo
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enddo
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end do
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end do
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end do
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end do
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endif
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